Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_dmso.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-39990.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= 39992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 20-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=dmso) ---------------------------------------------------------------------- 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=21,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01052 SCF Done: E(RAPFD) = -1794.26338511 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01727 -24.77223 -24.76166 -19.19508 -14.46387 Alpha occ. eigenvalues -- -14.39675 -14.39430 -14.38014 -14.36580 -10.30876 Alpha occ. eigenvalues -- -10.30495 -10.29975 -10.29927 -10.27806 -10.27006 Alpha occ. eigenvalues -- -10.26628 -10.26584 -10.26163 -10.25958 -10.25753 Alpha occ. eigenvalues -- -10.25265 -10.24567 -10.24541 -10.24398 -10.24351 Alpha occ. eigenvalues -- -10.23671 -10.23621 -10.23411 -10.23384 -10.23033 Alpha occ. eigenvalues -- -10.20737 -8.03366 -5.98012 -5.97641 -5.97375 Alpha occ. eigenvalues -- -1.25560 -1.25046 -1.10916 -1.06296 -1.00918 Alpha occ. eigenvalues -- -0.93550 -0.93076 -0.90194 -0.89982 -0.86724 Alpha occ. eigenvalues -- -0.84725 -0.83458 -0.82093 -0.79690 -0.78613 Alpha occ. eigenvalues -- -0.77600 -0.75908 -0.75081 -0.69256 -0.67892 Alpha occ. eigenvalues -- -0.66271 -0.64991 -0.64492 -0.64312 -0.62183 Alpha occ. eigenvalues -- -0.61086 -0.60827 -0.57811 -0.57587 -0.55873 Alpha occ. eigenvalues -- -0.55301 -0.55098 -0.53723 -0.52989 -0.51602 Alpha occ. eigenvalues -- -0.50478 -0.49395 -0.49228 -0.48456 -0.47900 Alpha occ. eigenvalues -- -0.47540 -0.47244 -0.46150 -0.45633 -0.45424 Alpha occ. eigenvalues -- -0.44832 -0.44573 -0.44377 -0.43776 -0.43617 Alpha occ. eigenvalues -- -0.42830 -0.42031 -0.41676 -0.41064 -0.39589 Alpha occ. eigenvalues -- -0.39429 -0.39007 -0.38953 -0.38146 -0.37792 Alpha occ. eigenvalues -- -0.37353 -0.36941 -0.36589 -0.35688 -0.35249 Alpha occ. eigenvalues -- -0.34809 -0.34465 -0.31410 -0.31256 -0.30241 Alpha occ. eigenvalues -- -0.29772 -0.29604 -0.29393 -0.28338 -0.27664 Alpha occ. eigenvalues -- -0.27010 -0.25356 -0.24344 Alpha virt. eigenvalues -- -0.06794 -0.03638 -0.02360 -0.01830 -0.00466 Alpha virt. eigenvalues -- 0.00861 0.01238 0.02989 0.03130 0.05349 Alpha virt. eigenvalues -- 0.08130 0.08933 0.09999 0.10347 0.10917 Alpha virt. eigenvalues -- 0.12135 0.12781 0.13575 0.13784 0.14371 Alpha virt. eigenvalues -- 0.15192 0.15282 0.15637 0.16150 0.17050 Alpha virt. eigenvalues -- 0.17247 0.17350 0.17755 0.18200 0.18408 Alpha virt. eigenvalues -- 0.18710 0.19674 0.20008 0.20632 0.21434 Alpha virt. eigenvalues -- 0.22505 0.22765 0.23287 0.23749 0.24731 Alpha virt. eigenvalues -- 0.25043 0.25910 0.26666 0.26984 0.28230 Alpha virt. eigenvalues -- 0.28669 0.30063 0.30314 0.30839 0.31758 Alpha virt. eigenvalues -- 0.32724 0.33219 0.34037 0.35038 0.36549 Alpha virt. eigenvalues -- 0.37250 0.38816 0.39306 0.39874 0.40428 Alpha virt. eigenvalues -- 0.43403 0.43596 0.44689 0.46639 0.47923 Alpha virt. eigenvalues -- 0.49010 0.49556 0.50248 0.50728 0.51455 Alpha virt. eigenvalues -- 0.51947 0.53014 0.53352 0.53504 0.54086 Alpha virt. eigenvalues -- 0.54133 0.54929 0.55301 0.55877 0.56333 Alpha virt. eigenvalues -- 0.56770 0.57238 0.57697 0.58227 0.58431 Alpha virt. eigenvalues -- 0.58704 0.59028 0.59323 0.59960 0.60015 Alpha virt. eigenvalues -- 0.60219 0.60844 0.61445 0.62054 0.62471 Alpha virt. eigenvalues -- 0.63560 0.63891 0.65154 0.65487 0.65694 Alpha virt. eigenvalues -- 0.65930 0.66364 0.66970 0.67795 0.68829 Alpha virt. eigenvalues -- 0.70216 0.70463 0.70975 0.72000 0.72672 Alpha virt. eigenvalues -- 0.73297 0.73997 0.74513 0.75427 0.76889 Alpha virt. eigenvalues -- 0.77078 0.77862 0.78292 0.78614 0.79036 Alpha virt. eigenvalues -- 0.79514 0.79820 0.80178 0.80757 0.81658 Alpha virt. eigenvalues -- 0.82188 0.82413 0.82659 0.82939 0.83944 Alpha virt. eigenvalues -- 0.84193 0.84475 0.85092 0.85596 0.86371 Alpha virt. eigenvalues -- 0.87011 0.87280 0.88140 0.88482 0.88642 Alpha virt. eigenvalues -- 0.89353 0.89752 0.90369 0.91059 0.91990 Alpha virt. eigenvalues -- 0.92566 0.92813 0.93791 0.94373 0.94858 Alpha virt. eigenvalues -- 0.96001 0.96494 0.96709 0.98261 0.99143 Alpha virt. eigenvalues -- 1.00325 1.00953 1.01875 1.02187 1.02450 Alpha virt. eigenvalues -- 1.04419 1.05723 1.07025 1.08684 1.10292 Alpha virt. eigenvalues -- 1.10940 1.11095 1.11423 1.12143 1.13428 Alpha virt. eigenvalues -- 1.13903 1.15520 1.16454 1.17546 1.18103 Alpha virt. eigenvalues -- 1.18966 1.20099 1.20762 1.21123 1.22237 Alpha virt. eigenvalues -- 1.22774 1.23754 1.25072 1.26850 1.27030 Alpha virt. eigenvalues -- 1.28300 1.29377 1.29621 1.30786 1.30919 Alpha virt. eigenvalues -- 1.32707 1.33312 1.34642 1.35064 1.35937 Alpha virt. eigenvalues -- 1.36600 1.36783 1.37155 1.37692 1.37810 Alpha virt. eigenvalues -- 1.38410 1.39182 1.40586 1.41068 1.42439 Alpha virt. eigenvalues -- 1.43198 1.43459 1.44327 1.45939 1.47041 Alpha virt. eigenvalues -- 1.47331 1.48547 1.49663 1.50055 1.50669 Alpha virt. eigenvalues -- 1.51250 1.51867 1.52397 1.53936 1.54610 Alpha virt. eigenvalues -- 1.55984 1.57073 1.59857 1.60851 1.62839 Alpha virt. eigenvalues -- 1.63961 1.66443 1.67412 1.68233 1.69636 Alpha virt. eigenvalues -- 1.70163 1.73664 1.74919 1.75295 1.75979 Alpha virt. eigenvalues -- 1.76671 1.77187 1.78151 1.79087 1.80050 Alpha virt. eigenvalues -- 1.80133 1.80564 1.81729 1.82135 1.83232 Alpha virt. eigenvalues -- 1.83524 1.84503 1.85388 1.86180 1.87004 Alpha virt. eigenvalues -- 1.87502 1.88632 1.88842 1.90021 1.90948 Alpha virt. eigenvalues -- 1.91738 1.92181 1.92652 1.93242 1.93723 Alpha virt. eigenvalues -- 1.94329 1.94436 1.95101 1.95830 1.96335 Alpha virt. eigenvalues -- 1.96535 1.97073 1.97504 1.98446 1.99037 Alpha virt. eigenvalues -- 2.00661 2.00934 2.02382 2.03376 2.05095 Alpha virt. eigenvalues -- 2.05385 2.06334 2.06747 2.07552 2.08024 Alpha virt. eigenvalues -- 2.09588 2.10127 2.10322 2.11322 2.11599 Alpha virt. eigenvalues -- 2.12031 2.13597 2.14498 2.15658 2.16185 Alpha virt. eigenvalues -- 2.17072 2.18214 2.21131 2.22573 2.22769 Alpha virt. eigenvalues -- 2.23242 2.24372 2.25315 2.26695 2.26779 Alpha virt. eigenvalues -- 2.27722 2.27969 2.28927 2.29720 2.30423 Alpha virt. eigenvalues -- 2.30937 2.32351 2.32550 2.33267 2.33665 Alpha virt. eigenvalues -- 2.35333 2.35537 2.36370 2.36893 2.37455 Alpha virt. eigenvalues -- 2.39292 2.39663 2.40301 2.40975 2.41473 Alpha virt. eigenvalues -- 2.41575 2.43623 2.44706 2.45112 2.45801 Alpha virt. eigenvalues -- 2.47727 2.48851 2.49295 2.50029 2.50409 Alpha virt. eigenvalues -- 2.51068 2.51821 2.52370 2.53471 2.54253 Alpha virt. eigenvalues -- 2.56246 2.57002 2.57509 2.57825 2.58819 Alpha virt. eigenvalues -- 2.59119 2.60054 2.61673 2.62501 2.63220 Alpha virt. eigenvalues -- 2.63625 2.64559 2.65455 2.65915 2.65966 Alpha virt. eigenvalues -- 2.66697 2.68968 2.69429 2.70451 2.71000 Alpha virt. eigenvalues -- 2.72381 2.73572 2.75087 2.75668 2.76007 Alpha virt. eigenvalues -- 2.77993 2.78302 2.80189 2.81707 2.82371 Alpha virt. eigenvalues -- 2.83431 2.83575 2.85085 2.87148 2.88398 Alpha virt. eigenvalues -- 2.90019 2.91404 2.92125 2.93625 2.95048 Alpha virt. eigenvalues -- 2.96505 2.97438 3.02649 3.04538 3.05501 Alpha virt. eigenvalues -- 3.06247 3.07465 3.08675 3.09428 3.13611 Alpha virt. eigenvalues -- 3.14946 3.17989 3.18442 3.19747 3.21967 Alpha virt. eigenvalues -- 3.23885 3.25683 3.26798 3.29936 3.33918 Alpha virt. eigenvalues -- 3.36418 3.37113 3.39132 3.40302 3.46498 Alpha virt. eigenvalues -- 3.47839 3.48540 3.49055 3.50229 3.52105 Alpha virt. eigenvalues -- 3.53422 3.57969 3.59368 3.78405 3.79674 Alpha virt. eigenvalues -- 3.84239 3.96712 4.04245 4.06370 4.07525 Alpha virt. eigenvalues -- 4.10935 4.12230 4.13967 4.16193 4.16745 Alpha virt. eigenvalues -- 4.19199 4.23972 4.26882 4.28392 4.31737 Alpha virt. eigenvalues -- 4.34701 4.39387 4.41600 4.43327 4.44934 Alpha virt. eigenvalues -- 4.46843 4.48808 4.54528 4.64626 4.65696 Alpha virt. eigenvalues -- 4.69703 4.76452 4.88127 4.91680 5.32581 Alpha virt. eigenvalues -- 5.76425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.276860 -0.000067 0.000000 -0.000453 -0.000012 -0.000004 2 F -0.000067 9.099523 0.000000 0.000018 -0.000029 -0.000001 3 F 0.000000 0.000000 9.090904 0.000000 -0.000000 -0.000000 4 O -0.000453 0.000018 0.000000 8.241577 -0.003939 0.003048 5 N -0.000012 -0.000029 -0.000000 -0.003939 6.731276 0.289460 6 N -0.000004 -0.000001 -0.000000 0.003048 0.289460 6.795895 7 N -0.000000 -0.000000 0.000000 -0.000107 -0.076506 -0.068239 8 N -0.081568 -0.000000 0.000000 -0.018635 -0.000028 -0.000042 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000516 -0.118835 0.468203 11 C 0.000000 0.000030 -0.000002 0.001200 0.378639 -0.106606 12 C 0.001496 -0.006637 0.000000 -0.059578 0.242101 -0.054954 13 C 0.001235 0.001679 -0.000033 0.230601 -0.054991 -0.002801 14 C -0.057500 -0.007697 0.000000 -0.047380 0.004171 -0.000012 15 C 0.001020 -0.000111 -0.000000 -0.006447 -0.000103 0.000000 16 C 0.311707 0.000277 -0.000000 -0.010680 0.000047 -0.000047 17 C 0.313486 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.083862 0.000000 0.000000 0.000534 -0.000001 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003307 -0.000000 -0.000000 0.000106 0.000000 -0.000006 21 C 0.000242 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000045 -0.000000 -0.000000 -0.000143 0.000000 0.000005 26 C -0.000233 -0.060677 0.003592 -0.051049 -0.005012 0.000076 27 C 0.000004 0.002905 -0.038143 -0.009002 0.000677 0.000044 28 C 0.000000 -0.000062 0.286219 0.000760 -0.000013 0.000002 29 C 0.000000 0.002934 -0.043154 -0.000007 0.000019 0.000000 30 C -0.000001 -0.042497 0.003325 -0.000063 0.000000 0.000001 31 C -0.000025 0.279660 0.000109 0.003081 -0.001184 -0.000014 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005437 -0.047968 33 H -0.000000 -0.000140 -0.000001 0.000042 -0.042143 0.003125 34 H 0.001019 0.000002 0.000000 0.283511 -0.000800 0.003333 35 H -0.001937 0.016391 -0.000000 0.003390 0.000001 -0.000002 36 H -0.027805 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000057 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000035 -0.000000 0.000000 0.000170 0.000000 -0.000007 41 H 0.000001 -0.000014 -0.000755 0.016009 -0.000077 0.000016 42 H -0.000000 -0.000018 -0.000931 0.000000 0.000000 0.000000 43 H 0.000000 0.000052 -0.000017 0.000000 0.000000 0.000000 44 H 0.000126 0.014573 -0.000000 0.003219 -0.032234 0.002898 45 H -0.001116 0.000122 -0.000000 -0.002059 -0.033849 0.005219 46 H 0.000118 -0.000005 0.000000 0.012339 -0.000002 -0.000001 47 H 0.002316 -0.000002 0.000000 0.000182 0.000001 0.000000 48 H -0.000236 0.000067 -0.000000 0.000046 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081568 -0.000000 -0.000000 0.000000 0.001496 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006637 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000107 -0.018635 -0.000000 0.000516 0.001200 -0.059578 5 N -0.076506 -0.000028 -0.000000 -0.118835 0.378639 0.242101 6 N -0.068239 -0.000042 -0.000000 0.468203 -0.106606 -0.054954 7 N 6.773346 0.000000 0.000000 0.453099 0.505473 0.006153 8 N 0.000000 6.971225 -0.000000 0.000001 -0.000005 -0.005898 9 N 0.000000 -0.000000 6.745343 -0.000000 -0.000000 0.000000 10 C 0.453099 0.000001 -0.000000 4.724615 -0.127096 0.008879 11 C 0.505473 -0.000005 -0.000000 -0.127096 4.712928 -0.038875 12 C 0.006153 -0.005898 0.000000 0.008879 -0.038875 5.092320 13 C 0.000036 -0.002832 0.000000 0.000354 -0.004920 0.333956 14 C -0.000001 -0.062039 0.000000 0.000006 0.000167 -0.071882 15 C 0.000000 -0.005083 -0.000000 -0.000000 -0.000001 0.005325 16 C -0.000000 0.402996 0.000000 0.000002 -0.000012 -0.007727 17 C 0.000000 -0.103023 -0.000000 0.000000 0.000000 -0.000095 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H 0.000003 0.000715 0.000172 0.004718 -0.003083 -0.003297 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000089 0.000000 -0.000000 41 H 0.000010 -0.000027 -0.000018 0.000040 0.000002 -0.000012 42 H -0.004841 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.509643 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.517098 -0.019690 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019690 0.511832 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.542588 -0.026354 -0.025447 47 H -0.000000 -0.000001 -0.000003 -0.026354 0.545853 -0.025473 48 H -0.000001 -0.000006 -0.000003 -0.025447 -0.025473 0.543408 Mulliken charges: 1 1 S 0.341841 2 F -0.300275 3 F -0.301113 4 O -0.590766 5 N -0.282070 6 N -0.290618 7 N -0.521989 8 N -0.530060 9 N -0.538814 10 C 0.180499 11 C 0.274876 12 C -0.120788 13 C 0.240586 14 C -0.169189 15 C -0.378177 16 C 0.060206 17 C -0.395500 18 C 0.268613 19 C 0.283249 20 C 0.060211 21 C -0.155101 22 C -0.116379 23 C 0.040028 24 C -0.113078 25 C -0.144900 26 C -0.048856 27 C -0.184906 28 C 0.355317 29 C -0.188024 30 C -0.181157 31 C 0.330701 32 H 0.161882 33 H 0.187062 34 H 0.352863 35 H 0.171696 36 H 0.209063 37 H 0.164020 38 H 0.175445 39 H 0.174538 40 H 0.169190 41 H 0.177246 42 H 0.172507 43 H 0.175894 44 H 0.183971 45 H 0.183925 46 H 0.153512 47 H 0.150993 48 H 0.151826 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.341841 2 F -0.300275 3 F -0.301113 4 O -0.237903 5 N -0.282070 6 N -0.290618 7 N -0.521989 8 N -0.530060 9 N -0.538814 10 C 0.342381 11 C 0.461938 12 C 0.247109 13 C 0.240586 14 C 0.002506 15 C 0.078153 16 C 0.060206 17 C -0.186437 18 C 0.268613 19 C 0.283249 20 C 0.060211 21 C 0.008919 22 C 0.059066 23 C 0.040028 24 C 0.061461 25 C 0.024290 26 C -0.048856 27 C -0.007660 28 C 0.355317 29 C -0.015517 30 C -0.005263 31 C 0.330701 Electronic spatial extent (au): = 99688.1055 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2526 Y= 0.9853 Z= -3.1416 Tot= 11.7244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.3953 YY= -185.7716 ZZ= -228.9214 XY= -92.2099 XZ= -85.6122 YZ= -6.4615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3008 YY= 18.9245 ZZ= -24.2253 XY= -92.2099 XZ= -85.6122 YZ= -6.4615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -297.7561 YYY= -4902.3100 ZZZ= -3826.6060 XYY= -951.3913 XXY= -1664.3355 XXZ= -1203.1158 XZZ= -951.6641 YZZ= -1535.2855 YYZ= -1170.7113 XYZ= -539.9505 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4160.3131 YYYY= -89951.8867 ZZZZ= -57461.2195 XXXY= -2191.2670 XXXZ= -2805.3287 YYYX= -11032.2450 YYYZ= -26514.5839 ZZZX= -11863.9819 ZZZY= -23587.2804 XXYY= -15959.9698 XXZZ= -10770.9110 YYZZ= -21230.8250 XXYZ= -8410.5367 YYXZ= -4782.6914 ZZXY= -5202.1532 N-N= 3.136216147762D+03 E-N=-1.047256998885D+04 KE= 1.781321538563D+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 0.001072732 -0.000659579 0.000615902 2 9 0.001657243 -0.000481361 -0.000743613 3 9 0.003175200 -0.000840858 -0.001589627 4 8 0.003528365 0.000140155 0.000719395 5 7 0.001307347 0.001770728 -0.002184418 6 7 0.000755335 0.001525155 -0.001412295 7 7 0.002835964 0.000022762 0.001190034 8 7 0.002399155 0.000146552 -0.000691042 9 7 0.001241275 -0.000625459 0.001013633 10 6 0.002919518 0.000002751 0.001844017 11 6 -0.005588454 -0.002502427 -0.000078466 12 6 -0.002919952 -0.000857217 -0.000144428 13 6 -0.002283474 0.000633174 -0.001005736 14 6 -0.000031264 0.000531680 0.000091948 15 6 0.000253179 0.000209540 -0.000159233 16 6 -0.001972752 0.000512780 0.000430610 17 6 -0.000237316 0.000018594 -0.000221396 18 6 -0.000468706 0.000315736 -0.000124899 19 6 -0.001888907 0.001031944 -0.001723483 20 6 -0.000491729 0.000061054 -0.000362797 21 6 -0.000824918 0.000601067 0.001003195 22 6 -0.000173012 -0.000027828 0.001599922 23 6 -0.000186099 0.000092308 -0.000071866 24 6 0.001695722 -0.000628443 -0.000879164 25 6 0.000605389 -0.000110085 -0.000351136 26 6 -0.000165758 0.000210112 0.000592128 27 6 0.000671467 0.000227830 -0.000386827 28 6 -0.003787656 0.000939173 0.002060047 29 6 0.000523077 -0.000107624 -0.000368475 30 6 -0.000180776 0.000036307 -0.000021014 31 6 -0.001317766 0.000411559 0.000525353 32 1 0.000408034 0.000019321 0.000267025 33 1 -0.000302092 -0.000012692 0.000431503 34 1 -0.001836556 -0.001692261 0.000761265 35 1 0.000380145 -0.000402127 0.000181806 36 1 -0.000406866 0.000211285 0.000077095 37 1 0.000231508 -0.000392769 0.000193887 38 1 -0.000596772 0.000245849 -0.000140534 39 1 -0.000155522 0.000017082 -0.000495588 40 1 0.000371363 -0.000315234 0.000067394 41 1 -0.000007260 -0.000263763 -0.000447506 42 1 -0.000394417 0.000164289 -0.000074909 43 1 0.000247620 -0.000000284 -0.000210547 44 1 0.000510717 -0.000288854 0.000572730 45 1 -0.000498372 0.000206824 -0.000397808 46 1 -0.000029635 -0.000447675 0.000078741 47 1 0.000211915 0.000393422 0.000056887 48 1 -0.000256237 -0.000042490 -0.000087707 ------------------------------------------------------------------- Cartesian Forces: Max 0.005588454 RMS 0.001140073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004775333 RMS 0.000739322 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00331 0.00500 0.00746 Eigenvalues --- 0.01187 0.01204 0.01268 0.01471 0.01682 Eigenvalues --- 0.01691 0.01691 0.01722 0.01753 0.01801 Eigenvalues --- 0.02007 0.02065 0.02067 0.02127 0.02135 Eigenvalues --- 0.02160 0.02169 0.02170 0.02178 0.02197 Eigenvalues --- 0.02199 0.02204 0.02207 0.02217 0.02226 Eigenvalues --- 0.02233 0.02244 0.02245 0.02273 0.02363 Eigenvalues --- 0.02460 0.02517 0.02550 0.04131 0.04383 Eigenvalues --- 0.04657 0.05050 0.05408 0.05571 0.05673 Eigenvalues --- 0.05808 0.05919 0.07307 0.09394 0.12726 Eigenvalues --- 0.15993 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16268 Eigenvalues --- 0.16497 0.17299 0.17689 0.21996 0.22000 Eigenvalues --- 0.22380 0.22968 0.23130 0.23498 0.23683 Eigenvalues --- 0.23948 0.24000 0.24598 0.24831 0.24971 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26525 0.27238 0.29162 Eigenvalues --- 0.30356 0.30912 0.32222 0.33238 0.34368 Eigenvalues --- 0.34427 0.34450 0.34580 0.34621 0.34643 Eigenvalues --- 0.35287 0.35358 0.35361 0.35391 0.35424 Eigenvalues --- 0.35436 0.35635 0.35859 0.35878 0.35898 Eigenvalues --- 0.36112 0.39838 0.40977 0.41583 0.42300 Eigenvalues --- 0.42771 0.43016 0.45303 0.45356 0.45502 Eigenvalues --- 0.46557 0.46671 0.46829 0.46977 0.47490 Eigenvalues --- 0.47708 0.47854 0.47994 0.49052 0.52037 Eigenvalues --- 0.52395 0.53363 0.54332 0.56902 0.58471 Eigenvalues --- 0.61767 0.63729 1.26110 RFO step: Lambda=-8.81986289D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05880491 RMS(Int)= 0.00066034 Iteration 2 RMS(Cart)= 0.00115308 RMS(Int)= 0.00001043 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00059 0.00000 -0.00188 -0.00187 3.28447 R2 3.24382 -0.00092 0.00000 -0.00287 -0.00287 3.24095 R3 2.56616 -0.00186 0.00000 -0.00349 -0.00349 2.56268 R4 2.53480 0.00363 0.00000 0.00637 0.00637 2.54117 R5 2.64697 0.00252 0.00000 0.00552 0.00552 2.65249 R6 1.84223 0.00163 0.00000 0.00310 0.00310 1.84533 R7 2.54866 0.00174 0.00000 0.00280 0.00281 2.55146 R8 2.54755 -0.00295 0.00000 -0.00556 -0.00556 2.54199 R9 2.71774 0.00245 0.00000 0.00614 0.00614 2.72387 R10 2.49635 0.00036 0.00000 0.00063 0.00064 2.49699 R11 2.56604 0.00023 0.00000 0.00079 0.00080 2.56683 R12 2.49023 0.00478 0.00000 0.00778 0.00778 2.49801 R13 2.46123 0.00089 0.00000 0.00142 0.00142 2.46265 R14 2.59958 0.00046 0.00000 0.00101 0.00101 2.60059 R15 2.19699 0.00172 0.00000 0.00136 0.00136 2.19835 R16 2.04303 0.00049 0.00000 0.00136 0.00136 2.04439 R17 2.04273 -0.00016 0.00000 -0.00045 -0.00045 2.04227 R18 2.93835 -0.00004 0.00000 -0.00016 -0.00016 2.93819 R19 2.06259 -0.00071 0.00000 -0.00205 -0.00205 2.06054 R20 2.06294 -0.00036 0.00000 -0.00104 -0.00104 2.06190 R21 2.95482 -0.00102 0.00000 -0.00384 -0.00384 2.95099 R22 2.87260 0.00076 0.00000 0.00248 0.00248 2.87508 R23 2.89666 -0.00003 0.00000 -0.00011 -0.00011 2.89655 R24 2.83740 -0.00022 0.00000 -0.00067 -0.00067 2.83673 R25 2.06714 -0.00057 0.00000 -0.00165 -0.00165 2.06549 R26 2.06362 0.00023 0.00000 0.00066 0.00066 2.06429 R27 2.06616 -0.00038 0.00000 -0.00111 -0.00111 2.06505 R28 2.06578 0.00006 0.00000 0.00019 0.00019 2.06597 R29 2.59151 0.00027 0.00000 0.00051 0.00051 2.59202 R30 2.04241 0.00023 0.00000 0.00064 0.00064 2.04305 R31 2.77206 -0.00018 0.00000 -0.00050 -0.00050 2.77156 R32 2.70247 -0.00104 0.00000 -0.00253 -0.00253 2.69994 R33 2.64938 0.00120 0.00000 0.00264 0.00264 2.65201 R34 2.64890 0.00138 0.00000 0.00303 0.00303 2.65192 R35 2.61866 -0.00018 0.00000 -0.00036 -0.00036 2.61830 R36 2.05211 -0.00027 0.00000 -0.00078 -0.00078 2.05133 R37 2.64961 0.00118 0.00000 0.00261 0.00261 2.65222 R38 2.05093 -0.00006 0.00000 -0.00016 -0.00016 2.05078 R39 2.64792 0.00097 0.00000 0.00213 0.00213 2.65004 R40 2.62030 -0.00033 0.00000 -0.00069 -0.00069 2.61962 R41 2.05097 0.00005 0.00000 0.00014 0.00014 2.05111 R42 2.04992 -0.00002 0.00000 -0.00005 -0.00005 2.04987 R43 2.63509 0.00072 0.00000 0.00156 0.00156 2.63666 R44 2.63868 0.00015 0.00000 0.00037 0.00038 2.63905 R45 2.62289 -0.00011 0.00000 -0.00023 -0.00023 2.62266 R46 2.04656 -0.00004 0.00000 -0.00012 -0.00012 2.04643 R47 2.62372 -0.00012 0.00000 -0.00030 -0.00030 2.62342 R48 2.63003 -0.00017 0.00000 -0.00040 -0.00040 2.62963 R49 2.04972 0.00007 0.00000 0.00021 0.00021 2.04993 R50 2.61955 0.00032 0.00000 0.00068 0.00068 2.62023 R51 2.05045 -0.00010 0.00000 -0.00028 -0.00028 2.05016 A1 1.56259 0.00029 0.00000 0.00066 0.00067 1.56326 A2 1.86042 -0.00170 0.00000 -0.01057 -0.01057 1.84985 A3 1.91552 -0.00059 0.00000 -0.00316 -0.00316 1.91236 A4 2.10058 0.00182 0.00000 0.00787 0.00787 2.10846 A5 2.26117 -0.00123 0.00000 -0.00438 -0.00438 2.25679 A6 1.78255 0.00243 0.00000 0.00907 0.00908 1.79162 A7 1.78328 0.00094 0.00000 0.00564 0.00564 1.78891 A8 1.96359 -0.00111 0.00000 -0.00388 -0.00387 1.95972 A9 2.01515 -0.00248 0.00000 -0.01021 -0.01021 2.00495 A10 2.11981 0.00123 0.00000 0.00502 0.00501 2.12482 A11 2.14820 0.00125 0.00000 0.00520 0.00519 2.15339 A12 1.92817 -0.00030 0.00000 -0.00128 -0.00129 1.92688 A13 2.14363 -0.00022 0.00000 -0.00166 -0.00166 2.14197 A14 2.21139 0.00052 0.00000 0.00293 0.00293 2.21431 A15 1.94110 -0.00083 0.00000 -0.00325 -0.00326 1.93785 A16 1.91278 -0.00018 0.00000 -0.00388 -0.00388 1.90890 A17 1.85838 0.00076 0.00000 0.00732 0.00732 1.86570 A18 1.93055 0.00063 0.00000 0.00259 0.00258 1.93314 A19 1.91935 -0.00001 0.00000 0.00080 0.00081 1.92015 A20 1.89994 -0.00038 0.00000 -0.00350 -0.00349 1.89645 A21 1.92148 0.00014 0.00000 -0.00294 -0.00301 1.91847 A22 1.92890 -0.00081 0.00000 -0.00906 -0.00911 1.91979 A23 1.86861 0.00050 0.00000 0.00795 0.00797 1.87658 A24 1.91484 -0.00032 0.00000 -0.00513 -0.00518 1.90966 A25 1.89900 -0.00024 0.00000 0.00196 0.00197 1.90097 A26 1.93038 0.00075 0.00000 0.00768 0.00770 1.93808 A27 1.93621 0.00058 0.00000 0.00124 0.00121 1.93742 A28 1.91501 -0.00160 0.00000 -0.01265 -0.01265 1.90236 A29 1.89021 0.00050 0.00000 0.00616 0.00616 1.89637 A30 1.91551 0.00063 0.00000 0.00095 0.00092 1.91643 A31 1.91164 -0.00050 0.00000 0.00060 0.00058 1.91223 A32 1.89462 0.00038 0.00000 0.00385 0.00387 1.89849 A33 1.91638 0.00046 0.00000 0.00373 0.00373 1.92011 A34 1.93361 -0.00050 0.00000 -0.00444 -0.00444 1.92917 A35 1.92708 0.00013 0.00000 0.00119 0.00118 1.92827 A36 1.89999 -0.00008 0.00000 -0.00130 -0.00130 1.89869 A37 1.89182 -0.00001 0.00000 0.00251 0.00249 1.89431 A38 1.89416 0.00001 0.00000 -0.00163 -0.00164 1.89253 A39 1.98109 0.00044 0.00000 0.00191 0.00189 1.98298 A40 2.14705 0.00121 0.00000 0.00472 0.00469 2.15174 A41 2.15505 -0.00165 0.00000 -0.00665 -0.00668 2.14837 A42 1.92694 -0.00016 0.00000 -0.00097 -0.00098 1.92596 A43 2.11199 -0.00031 0.00000 -0.00189 -0.00189 2.11010 A44 2.24383 0.00047 0.00000 0.00300 0.00299 2.24683 A45 1.99046 0.00054 0.00000 0.00229 0.00229 1.99275 A46 2.08318 -0.00028 0.00000 -0.00116 -0.00116 2.08202 A47 2.20946 -0.00026 0.00000 -0.00110 -0.00110 2.20836 A48 2.11744 -0.00032 0.00000 -0.00133 -0.00133 2.11611 A49 2.08919 -0.00019 0.00000 -0.00082 -0.00082 2.08838 A50 2.07655 0.00051 0.00000 0.00214 0.00214 2.07869 A51 2.10785 -0.00033 0.00000 -0.00130 -0.00130 2.10654 A52 2.09504 0.00053 0.00000 0.00292 0.00292 2.09795 A53 2.08006 -0.00019 0.00000 -0.00154 -0.00154 2.07852 A54 2.09101 -0.00058 0.00000 -0.00239 -0.00239 2.08862 A55 2.10481 -0.00038 0.00000 -0.00296 -0.00296 2.10184 A56 2.08731 0.00096 0.00000 0.00537 0.00536 2.09268 A57 2.09369 -0.00041 0.00000 -0.00173 -0.00173 2.09196 A58 2.09723 -0.00082 0.00000 -0.00336 -0.00337 2.09387 A59 2.09226 0.00124 0.00000 0.00510 0.00510 2.09736 A60 2.09213 -0.00089 0.00000 -0.00388 -0.00388 2.08825 A61 2.08765 0.00097 0.00000 0.00519 0.00519 2.09284 A62 2.10341 -0.00008 0.00000 -0.00131 -0.00131 2.10209 A63 2.10649 0.00005 0.00000 0.00036 0.00036 2.10685 A64 2.07896 0.00046 0.00000 0.00286 0.00286 2.08182 A65 2.09772 -0.00052 0.00000 -0.00322 -0.00322 2.09449 A66 2.09785 0.00078 0.00000 0.00307 0.00307 2.10092 A67 2.13706 -0.00012 0.00000 -0.00052 -0.00052 2.13654 A68 2.04738 -0.00065 0.00000 -0.00240 -0.00240 2.04498 A69 2.09471 0.00004 0.00000 0.00026 0.00026 2.09497 A70 2.08446 0.00034 0.00000 0.00215 0.00214 2.08660 A71 2.10392 -0.00038 0.00000 -0.00231 -0.00232 2.10160 A72 2.07437 -0.00062 0.00000 -0.00244 -0.00244 2.07193 A73 2.07677 0.00014 0.00000 0.00058 0.00058 2.07735 A74 2.13204 0.00049 0.00000 0.00186 0.00186 2.13390 A75 2.06618 -0.00035 0.00000 -0.00171 -0.00171 2.06447 A76 2.09500 0.00061 0.00000 0.00356 0.00356 2.09856 A77 2.12201 -0.00026 0.00000 -0.00185 -0.00185 2.12016 A78 2.08173 0.00008 0.00000 0.00034 0.00034 2.08207 A79 2.12207 -0.00035 0.00000 -0.00212 -0.00212 2.11995 A80 2.07939 0.00027 0.00000 0.00177 0.00177 2.08117 A81 2.08528 -0.00047 0.00000 -0.00193 -0.00193 2.08335 A82 2.05352 0.00008 0.00000 0.00026 0.00026 2.05378 A83 2.14433 0.00039 0.00000 0.00165 0.00165 2.14599 A84 3.13973 0.00012 0.00000 0.00667 0.00667 3.14640 A85 3.14472 -0.00015 0.00000 -0.00836 -0.00836 3.13636 D1 -0.00078 -0.00003 0.00000 -0.00309 -0.00310 -0.00389 D2 -3.14071 0.00015 0.00000 0.00977 0.00982 -3.13090 D3 0.00840 0.00002 0.00000 0.00182 0.00182 0.01022 D4 -3.10463 -0.00009 0.00000 -0.00294 -0.00293 -3.10756 D5 1.18929 0.00077 0.00000 0.05409 0.05410 1.24339 D6 -0.92880 0.00160 0.00000 0.06841 0.06839 -0.86041 D7 -3.03232 0.00085 0.00000 0.05943 0.05944 -2.97288 D8 0.01233 -0.00003 0.00000 -0.00229 -0.00230 0.01003 D9 3.04806 -0.00009 0.00000 0.00036 0.00036 3.04842 D10 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-0.00204 0.01196 D29 -3.14046 0.00003 0.00000 0.00072 0.00073 -3.13973 D30 0.88130 0.00100 0.00000 0.06840 0.06840 0.94971 D31 3.00776 -0.00013 0.00000 0.05185 0.05185 3.05961 D32 -1.16145 0.00045 0.00000 0.05934 0.05934 -1.10210 D33 3.01113 0.00063 0.00000 0.06303 0.06302 3.07415 D34 -1.14560 -0.00049 0.00000 0.04647 0.04647 -1.09913 D35 0.96838 0.00009 0.00000 0.05396 0.05396 1.02234 D36 -1.17290 0.00056 0.00000 0.06085 0.06085 -1.11205 D37 0.95356 -0.00056 0.00000 0.04429 0.04429 0.99785 D38 3.06754 0.00002 0.00000 0.05178 0.05178 3.11932 D39 -1.02053 -0.00046 0.00000 -0.02398 -0.02395 -1.04448 D40 1.09888 -0.00036 0.00000 -0.03042 -0.03038 1.06850 D41 -3.11900 -0.00052 0.00000 -0.02937 -0.02936 3.13483 D42 3.14064 0.00010 0.00000 -0.01102 -0.01104 3.12960 D43 -1.02313 0.00020 0.00000 -0.01746 -0.01747 -1.04060 D44 1.04217 0.00004 0.00000 -0.01642 -0.01645 1.02572 D45 1.04568 0.00012 0.00000 -0.01500 -0.01501 1.03067 D46 -3.11809 0.00022 0.00000 -0.02145 -0.02144 -3.13953 D47 -1.05279 0.00006 0.00000 -0.02040 -0.02042 -1.07321 D48 -0.04909 -0.00003 0.00000 0.02293 0.02295 -0.02614 D49 3.13921 -0.00008 0.00000 0.01894 0.01895 -3.12502 D50 2.02708 0.00029 0.00000 0.02494 0.02493 2.05202 D51 -1.06780 0.00024 0.00000 0.02095 0.02094 -1.04686 D52 -2.15167 0.00021 0.00000 0.02459 0.02458 -2.12709 D53 1.03663 0.00016 0.00000 0.02061 0.02059 1.05722 D54 0.99809 -0.00044 0.00000 0.00048 0.00048 0.99857 D55 3.09734 -0.00056 0.00000 -0.00156 -0.00156 3.09577 D56 -1.08689 -0.00080 0.00000 -0.00572 -0.00572 -1.09261 D57 -1.12103 0.00076 0.00000 0.01491 0.01492 -1.10611 D58 0.97821 0.00065 0.00000 0.01288 0.01288 0.99109 D59 3.07717 0.00041 0.00000 0.00872 0.00872 3.08589 D60 3.08377 0.00022 0.00000 0.00926 0.00927 3.09304 D61 -1.10017 0.00010 0.00000 0.00723 0.00722 -1.09294 D62 0.99879 -0.00013 0.00000 0.00307 0.00306 1.00185 D63 2.33916 0.00010 0.00000 0.02688 0.02688 2.36604 D64 -0.80060 0.00030 0.00000 0.04101 0.04100 -0.75960 D65 -1.81223 0.00020 0.00000 0.02083 0.02084 -1.79139 D66 1.33120 0.00039 0.00000 0.03495 0.03496 1.36616 D67 0.27659 0.00019 0.00000 0.02444 0.02445 0.30104 D68 -2.86317 0.00038 0.00000 0.03857 0.03857 -2.82460 D69 -0.01428 -0.00002 0.00000 -0.00034 -0.00035 -0.01463 D70 3.14128 -0.00006 0.00000 -0.00335 -0.00336 3.13793 D71 3.09600 0.00009 0.00000 0.00477 0.00477 3.10077 D72 -0.03162 0.00004 0.00000 0.00176 0.00176 -0.02986 D73 2.84878 0.00001 0.00000 0.00124 0.00124 2.85002 D74 -0.29227 0.00004 0.00000 0.00326 0.00327 -0.28901 D75 -0.30745 0.00006 0.00000 0.00442 0.00442 -0.30304 D76 2.83468 0.00009 0.00000 0.00644 0.00644 2.84112 D77 3.12862 0.00006 0.00000 0.00312 0.00311 3.13174 D78 -0.03686 0.00014 0.00000 0.00689 0.00689 -0.02997 D79 -0.01351 0.00003 0.00000 0.00110 0.00110 -0.01241 D80 3.10419 0.00011 0.00000 0.00488 0.00488 3.10908 D81 -3.13201 -0.00007 0.00000 -0.00333 -0.00333 -3.13533 D82 0.00313 -0.00010 0.00000 -0.00489 -0.00489 -0.00176 D83 0.01012 -0.00003 0.00000 -0.00135 -0.00134 0.00877 D84 -3.13794 -0.00007 0.00000 -0.00291 -0.00291 -3.14084 D85 0.00699 0.00001 0.00000 0.00038 0.00038 0.00737 D86 3.13735 0.00004 0.00000 0.00151 0.00151 3.13886 D87 -3.11091 -0.00008 0.00000 -0.00342 -0.00342 -3.11433 D88 0.01945 -0.00005 0.00000 -0.00229 -0.00229 0.01716 D89 3.14119 -0.00003 0.00000 -0.00153 -0.00153 3.13967 D90 0.00305 -0.00004 0.00000 -0.00165 -0.00165 0.00140 D91 0.01072 -0.00005 0.00000 -0.00259 -0.00260 0.00812 D92 -3.12742 -0.00006 0.00000 -0.00272 -0.00272 -3.13015 D93 3.13866 0.00003 0.00000 0.00128 0.00128 3.13994 D94 -0.00083 0.00007 0.00000 0.00306 0.00306 0.00223 D95 -0.00639 0.00003 0.00000 0.00141 0.00141 -0.00498 D96 3.13730 0.00007 0.00000 0.00319 0.00319 3.14049 D97 -0.00027 0.00000 0.00000 0.00009 0.00009 -0.00018 D98 -3.13534 0.00004 0.00000 0.00165 0.00165 -3.13369 D99 3.13920 -0.00004 0.00000 -0.00169 -0.00169 3.13751 D100 0.00414 -0.00000 0.00000 -0.00014 -0.00014 0.00400 D101 -3.09797 -0.00006 0.00000 -0.00369 -0.00369 -3.10167 D102 0.02883 0.00011 0.00000 0.00423 0.00423 0.03307 D103 -0.00074 -0.00001 0.00000 0.00014 0.00014 -0.00061 D104 3.12606 0.00017 0.00000 0.00806 0.00806 3.13413 D105 -0.03498 0.00012 0.00000 0.00556 0.00555 -0.02943 D106 3.09508 0.00008 0.00000 0.00373 0.00373 3.09882 D107 -3.13114 0.00004 0.00000 0.00154 0.00154 -3.12959 D108 -0.00107 0.00000 0.00000 -0.00028 -0.00028 -0.00135 D109 3.14142 -0.00003 0.00000 -0.00121 -0.00121 3.14022 D110 0.00224 0.00000 0.00000 -0.00006 -0.00006 0.00218 D111 0.01478 -0.00021 0.00000 -0.00925 -0.00924 0.00554 D112 -3.12440 -0.00018 0.00000 -0.00810 -0.00809 -3.13250 D113 -3.14104 0.00003 0.00000 0.00126 0.00127 -3.13977 D114 -0.00148 0.00005 0.00000 0.00202 0.00202 0.00054 D115 -0.00185 0.00000 0.00000 0.00011 0.00011 -0.00174 D116 3.13771 0.00002 0.00000 0.00086 0.00086 3.13857 D117 0.00003 -0.00001 0.00000 -0.00024 -0.00024 -0.00021 D118 3.14154 -0.00002 0.00000 -0.00088 -0.00088 3.14066 D119 -3.13950 -0.00002 0.00000 -0.00101 -0.00101 -3.14051 D120 0.00201 -0.00004 0.00000 -0.00165 -0.00165 0.00036 D121 3.13170 -0.00003 0.00000 -0.00147 -0.00147 3.13023 D122 0.00144 0.00001 0.00000 0.00034 0.00034 0.00178 D123 -0.00981 -0.00002 0.00000 -0.00084 -0.00084 -0.01065 D124 -3.14007 0.00002 0.00000 0.00096 0.00096 -3.13911 Item Value Threshold Converged? Maximum Force 0.004775 0.000002 NO RMS Force 0.000739 0.000001 NO Maximum Displacement 0.236428 0.000006 NO RMS Displacement 0.058823 0.000004 NO Predicted change in Energy=-4.659121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.026976 7.923268 6.684092 2 9 0 -1.993817 10.848847 2.838678 3 9 0 2.463393 9.461355 0.068221 4 8 0 1.000287 8.349018 4.505360 5 7 0 1.071622 11.105854 5.125167 6 7 0 2.075184 10.808701 5.978124 7 7 0 2.740087 12.377061 4.495206 8 7 0 -0.542910 7.365022 6.456683 9 7 0 3.879905 4.392004 11.893371 10 6 0 3.050471 11.598059 5.563768 11 6 0 1.488006 12.034492 4.245551 12 6 0 -0.167455 10.370147 5.158214 13 6 0 -0.114899 9.145479 4.201709 14 6 0 -1.425368 8.310224 4.355321 15 6 0 -1.419368 7.100460 3.414110 16 6 0 -1.545659 7.847032 5.778130 17 6 0 -2.216369 7.257137 8.040754 18 6 0 -0.896357 7.031331 7.744155 19 6 0 3.064498 4.839843 11.194902 20 6 0 0.118223 6.475336 8.645574 21 6 0 -0.081291 6.442635 10.034319 22 6 0 0.879903 5.904146 10.874479 23 6 0 2.069558 5.393910 10.332103 24 6 0 2.285138 5.430416 8.946910 25 6 0 1.314461 5.967705 8.115783 26 6 0 0.052186 9.642028 2.773331 27 6 0 1.189191 9.305633 2.037935 28 6 0 1.356814 9.801281 0.752493 29 6 0 0.424519 10.637272 0.153161 30 6 0 -0.713842 10.980948 0.875939 31 6 0 -0.879086 10.482077 2.159053 32 1 0 4.014938 11.616275 6.053519 33 1 0 0.852615 12.424736 3.463278 34 1 0 0.798932 7.918224 5.358259 35 1 0 -2.278504 8.952023 4.120966 36 1 0 -2.748348 7.050387 8.958963 37 1 0 -0.986677 6.857822 10.465881 38 1 0 0.722181 5.883386 11.947980 39 1 0 3.207144 5.035572 8.532061 40 1 0 1.472009 5.992175 7.042818 41 1 0 1.939904 8.662114 2.479574 42 1 0 0.590170 11.008044 -0.852736 43 1 0 -1.475032 11.631322 0.458072 44 1 0 -0.989751 11.034425 4.890791 45 1 0 -0.309886 10.034898 6.186730 46 1 0 -0.542098 6.479437 3.609066 47 1 0 -2.317966 6.496188 3.560864 48 1 0 -1.389039 7.427265 2.371277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941016 0.000000 3 F 8.733820 5.428378 0.000000 4 O 4.598585 4.241655 4.802726 0.000000 5 N 5.418266 3.832884 5.496736 2.826552 0.000000 6 N 5.903910 5.139504 6.073960 3.061777 1.350175 7 N 7.608318 5.243031 5.308116 4.387726 2.190113 8 N 2.556156 5.228014 7.365115 2.675326 4.286430 9 N 9.344058 12.576919 12.943685 8.861877 9.938351 10 C 7.189894 5.782065 5.925470 3.984941 2.085781 11 C 6.575234 3.938037 5.002249 3.726673 1.345165 12 C 4.061081 2.990819 5.801318 2.423799 1.441412 13 C 4.016991 2.879175 4.881914 1.403636 2.470562 14 C 2.852728 3.011303 5.901422 2.430601 3.826640 15 C 3.735532 3.835560 5.643105 2.933336 5.017563 16 C 1.738067 4.225176 7.161117 2.890290 4.230419 17 C 1.715035 6.325465 9.503685 4.902866 5.841588 18 C 2.541421 6.312016 8.724271 3.977858 5.228172 19 C 8.182969 11.468268 12.063280 7.831044 8.948528 20 C 3.979472 7.570228 9.380144 4.629265 5.894398 21 C 4.700357 8.651572 10.719663 5.947561 6.868376 22 C 6.074529 9.863186 11.486356 6.823310 7.755585 23 C 6.758720 10.120216 11.047465 6.620192 7.793226 24 C 6.289134 9.218424 9.752505 5.467764 6.949024 25 C 4.972126 7.913159 8.848101 4.336417 5.950070 26 C 5.265874 2.376301 3.628248 2.360233 2.951809 27 C 6.424466 3.626877 2.351088 2.653108 3.575699 28 C 7.611072 4.083661 1.344729 4.039826 4.572038 29 C 7.869670 3.620099 2.355208 4.950683 5.035788 30 C 6.959499 2.346940 3.613363 4.799791 4.610794 31 C 5.624670 1.356111 4.072544 3.686074 3.604469 32 H 7.976495 6.857790 6.547882 4.707428 3.128174 33 H 6.759296 3.312963 4.785671 4.209420 2.132906 34 H 4.049126 4.768258 5.756404 0.976506 3.207753 35 H 2.861496 2.307217 6.258574 3.355868 4.107402 36 H 2.452467 7.242618 10.583964 5.964334 6.762912 37 H 4.427180 8.666997 11.260227 6.457515 7.127805 38 H 6.776859 10.724357 12.528462 7.845335 8.599248 39 H 7.114635 9.657058 9.580047 5.662461 7.281189 40 H 4.909040 7.298905 7.852583 3.495129 5.476077 41 H 6.549333 4.514966 2.593732 2.254932 3.704719 42 H 8.910856 4.508755 2.597956 5.995649 5.998058 43 H 7.410905 2.559041 4.513527 5.768992 5.342597 44 H 4.128621 2.292108 6.136443 3.364553 2.075883 45 H 3.476914 3.835047 6.742120 2.717674 2.045098 46 H 4.208925 4.668268 5.519275 2.584111 5.128976 47 H 3.506252 4.424055 6.622097 3.916102 5.931726 48 H 4.639960 3.505916 4.927760 3.333590 5.212561 6 7 8 9 10 6 N 0.000000 7 N 2.258516 0.000000 8 N 4.352283 6.304443 0.000000 9 N 8.911855 10.945006 7.612995 0.000000 10 C 1.321349 1.358310 5.623904 9.626997 0.000000 11 C 2.202078 1.321888 5.551368 11.073299 2.090327 12 C 2.427759 3.594591 3.295113 9.873280 3.468039 13 C 3.273900 4.322060 2.904847 9.885123 4.229648 14 C 4.596710 5.823208 2.467360 10.016015 5.683603 15 C 5.704132 6.805318 3.177330 10.359339 6.695439 16 C 4.682092 6.366685 1.303179 8.875254 5.936377 17 C 5.940158 7.959333 2.306812 7.759910 7.260762 18 C 5.120298 7.235760 1.376175 6.855270 6.417675 19 C 7.988792 10.089640 6.468435 1.163317 8.796781 20 C 5.451884 7.676593 2.453544 5.388758 6.658671 21 C 6.337636 8.594146 3.723354 4.832415 7.508139 22 C 7.032613 9.276531 4.865745 3.510659 8.083048 23 C 6.948175 9.125973 5.072391 2.592051 7.886107 24 C 6.146846 8.263203 4.235774 3.507594 7.076101 25 C 5.346357 7.498055 2.855684 4.830580 6.420857 26 C 3.965394 4.203579 4.371040 11.197737 4.538977 27 C 4.309209 4.228136 5.127522 11.336370 4.599030 28 C 5.370118 4.749315 6.487072 12.639044 5.407888 29 C 6.056755 5.219394 7.167841 13.739563 6.090436 30 C 5.817269 5.194021 6.651981 13.634533 6.043726 31 C 4.839390 4.706059 5.319650 12.429558 5.317793 32 H 2.102500 2.152296 6.245773 9.290436 1.081843 33 H 3.229658 2.151673 6.042241 12.031448 3.150560 34 H 3.219924 4.939046 1.820195 8.039547 4.318895 35 H 5.084377 6.087462 3.314579 10.914671 6.122186 36 H 6.802705 8.855592 3.350276 7.720847 8.113876 37 H 6.717470 8.944257 4.065446 5.639291 7.924590 38 H 7.856751 10.088786 5.826666 3.492624 8.878997 39 H 6.413497 8.391174 4.878159 3.487863 7.204273 40 H 4.969539 6.990359 2.507621 5.646802 6.008750 41 H 4.106822 4.301616 4.864588 10.517462 4.400612 42 H 6.993258 5.924259 8.245186 14.732874 6.897299 43 H 6.614507 5.884029 7.419805 14.555038 6.822713 44 H 3.259918 3.983823 4.014499 10.810708 4.134486 45 H 2.516117 4.201109 2.693588 9.053306 3.758132 46 H 5.586155 6.807346 2.982144 9.619833 6.551924 47 H 6.613674 7.812910 3.505918 10.595842 7.672081 48 H 6.036911 6.786843 4.172571 11.298002 6.877265 11 12 13 14 15 11 C 0.000000 12 C 2.518640 0.000000 13 C 3.304182 1.554823 0.000000 14 C 4.729690 2.543672 1.561595 0.000000 15 C 5.786950 3.911526 2.550305 1.532789 0.000000 16 C 5.393213 2.941063 2.493621 1.501134 2.482320 17 C 7.137862 4.711467 4.766580 3.913706 4.697403 18 C 6.554162 4.285567 4.198717 3.660549 4.362065 19 C 10.126292 8.801784 8.806352 8.887200 9.260463 20 C 7.220853 5.235728 5.189600 4.914851 5.488459 21 C 8.200085 6.261723 6.428517 6.127434 6.786041 22 C 9.049509 7.329243 7.484766 7.321400 7.897779 23 C 9.026719 7.519062 7.511848 7.512744 7.933697 24 C 8.145674 6.691066 6.486818 6.568397 6.864713 25 C 7.198244 5.506795 5.240353 5.209139 5.555420 26 C 3.154821 2.503211 1.521428 2.541567 3.005934 27 C 3.522716 3.565083 2.531445 3.632772 3.682557 28 C 4.147999 4.696528 3.806981 4.790006 4.699556 29 C 4.453188 5.047013 4.348236 5.147367 5.151966 30 C 4.160814 4.359987 3.845572 4.443549 4.690231 31 C 3.516616 3.084463 2.557913 3.136712 3.647247 32 H 3.135130 4.454977 5.156509 6.588686 7.542596 33 H 1.080724 2.852137 3.497840 4.786873 5.788976 34 H 4.319329 2.643075 1.918032 2.471246 3.060932 35 H 4.868648 2.746541 2.173737 1.093009 2.160104 36 H 8.062522 5.668114 5.827172 4.952877 5.702113 37 H 8.462534 6.417078 6.725566 6.296100 7.069199 38 H 9.886860 8.186782 8.446696 8.255300 8.882254 39 H 8.385373 7.157406 6.832222 7.044762 7.201514 40 H 6.658420 5.040458 4.531391 4.581570 4.770312 41 H 3.833513 3.812276 2.724262 3.868760 3.820580 42 H 5.277522 6.091997 5.432650 6.201974 6.124821 43 H 4.825675 5.039013 4.695124 5.120616 5.410173 44 H 2.748772 1.090390 2.192787 2.810296 4.223889 45 H 3.316469 1.091111 2.183895 2.751883 4.186801 46 H 5.948535 4.204502 2.764327 2.165373 1.092374 47 H 6.754778 4.709966 3.504701 2.172238 1.092776 48 H 5.746028 4.233183 2.815346 2.171950 1.093262 16 17 18 19 20 16 C 0.000000 17 C 2.432549 0.000000 18 C 2.225358 1.371638 0.000000 19 C 7.722575 6.609049 5.691982 0.000000 20 C 3.587797 2.535220 1.466649 4.225453 0.000000 21 C 4.715066 3.032536 2.501149 3.716435 1.403384 22 C 5.969165 4.409930 3.771548 2.451096 2.423723 23 C 6.310807 5.204908 4.263247 1.428747 2.796708 24 C 5.527767 4.941821 3.759183 2.451459 2.424496 25 C 4.144488 3.759657 2.481355 3.716945 1.403336 26 C 3.847589 6.211263 5.694258 10.151743 6.671997 27 C 4.857569 7.199167 6.487134 10.359059 7.267629 28 C 6.123763 8.506412 7.850653 11.686572 8.654290 29 C 6.580830 8.978515 8.507099 12.747539 9.462379 30 C 5.877484 8.213338 7.924972 12.588488 9.019983 31 C 4.526091 6.839808 6.565159 11.359280 7.689184 32 H 6.723338 7.860049 6.928260 8.559042 6.952150 33 H 5.662652 7.554868 7.104479 11.054458 7.924070 34 H 2.382953 4.089603 3.058281 6.976793 3.654002 35 H 2.122324 4.270976 4.327457 9.772322 5.687737 36 H 3.492678 1.081136 2.214947 6.608715 2.940429 37 H 4.823485 2.748243 2.728746 4.584292 2.163474 38 H 6.860471 5.078256 4.648611 2.672557 3.408967 39 H 6.170704 5.881431 4.630613 2.673833 3.409874 40 H 3.761151 4.024940 2.679716 4.593876 2.152907 41 H 4.867646 7.083452 6.198358 9.582871 6.791176 42 H 7.649977 10.051872 9.588042 13.759164 10.534992 43 H 6.529078 8.785223 8.636075 13.491147 9.806010 44 H 3.354977 5.069000 4.916824 9.723765 6.009266 45 H 2.545751 3.845522 3.433793 7.965982 4.347375 46 H 2.753596 4.800818 4.186771 8.558079 5.079611 47 H 2.708783 4.545193 4.450536 9.486461 5.638238 48 H 3.436187 5.732049 5.409928 10.216903 6.522638 21 22 23 24 25 21 C 0.000000 22 C 1.385544 0.000000 23 C 2.411359 1.403493 0.000000 24 C 2.794106 2.432000 1.402343 0.000000 25 C 2.419599 2.793435 2.410702 1.386241 0.000000 26 C 7.935734 8.960216 8.902322 7.799797 6.605739 27 C 8.587958 9.473662 9.212483 7.997020 6.935250 28 C 9.975016 10.856781 10.568910 9.333527 8.301575 29 C 10.746539 11.728449 11.567622 10.387650 9.273630 30 C 10.240719 11.326285 11.330549 10.244162 9.036701 31 C 8.886697 10.000507 10.068897 9.033637 7.789341 32 H 7.706647 8.105462 7.797988 7.044769 6.591802 33 H 8.935115 9.871410 9.904253 9.002380 7.971973 34 H 4.981736 5.872968 5.720645 4.612636 3.416758 35 H 6.789146 8.054503 8.375204 7.517864 6.146065 36 H 2.939208 4.259962 5.276519 5.287762 4.288305 37 H 1.085519 2.135550 3.391388 3.879373 3.407419 38 H 2.149518 1.085225 2.160109 3.413859 3.878613 39 H 3.879486 3.414292 2.159319 1.085402 2.150444 40 H 3.400696 3.878139 3.396231 2.145301 1.084747 41 H 8.129298 8.899686 8.506479 7.238059 6.278366 42 H 11.824626 12.793017 12.601894 11.402452 10.313290 43 H 10.980414 12.118077 12.205160 11.164698 9.924634 44 H 6.954545 8.100610 8.413243 7.653881 6.432854 45 H 5.268828 6.360322 6.662181 5.962717 4.785583 46 H 6.441860 7.425582 7.293720 6.130765 4.900937 47 H 6.849175 8.004114 8.143406 7.164770 5.849881 48 H 7.835937 8.931541 8.914661 7.792684 6.514490 26 27 28 29 30 26 C 0.000000 27 C 1.395260 0.000000 28 C 2.410643 1.387850 0.000000 29 C 2.827443 2.431124 1.388256 0.000000 30 C 2.445322 2.788988 2.386309 1.391542 0.000000 31 C 1.396526 2.382532 2.727845 2.397306 1.386564 32 H 5.510054 5.426677 6.201669 6.975943 7.040762 33 H 2.976605 3.445822 3.805928 3.786181 3.351512 34 H 3.195463 3.619634 5.007017 5.884425 5.635597 35 H 2.779270 4.060661 5.028259 5.088210 4.134598 36 H 7.267850 8.275927 9.579453 10.023721 9.215411 37 H 8.246598 9.041927 10.416612 11.073750 10.442298 38 H 9.937328 10.494706 11.878198 12.720291 12.273442 39 H 8.020984 8.029896 9.308995 10.456004 10.456473 40 H 5.793604 6.008980 7.354641 8.375055 8.227770 41 H 2.147092 1.082927 2.149536 3.407321 3.871821 42 H 3.912005 3.407787 2.149600 1.084776 2.165525 43 H 3.413225 3.873355 3.384536 2.165502 1.084900 44 H 2.740080 3.984382 4.914522 4.960145 4.024677 45 H 3.454958 4.471192 5.688884 6.107877 5.409500 46 H 3.324697 3.667860 4.774990 5.492288 5.269068 47 H 4.016732 4.744728 5.684593 6.023475 5.467642 48 H 2.672818 3.207281 3.974434 4.302695 3.914153 31 32 33 34 35 31 C 0.000000 32 H 6.356472 0.000000 33 H 2.910964 4.166923 0.000000 34 H 4.429898 4.949916 4.889016 0.000000 35 H 2.854565 7.102141 4.721885 3.474226 0.000000 36 H 7.842794 8.662042 8.488411 5.128489 5.219500 37 H 9.063675 8.193166 9.132906 5.513679 6.805324 38 H 10.933211 8.857366 10.714310 6.897165 8.926522 39 H 9.326142 7.078231 9.264778 4.917539 8.055351 40 H 7.038326 6.251056 7.387462 2.645834 5.600381 41 H 3.370712 5.079952 4.038217 3.184653 4.535767 42 H 3.392083 7.732745 4.550151 6.940247 6.098707 43 H 2.137581 7.838942 3.883131 6.555138 4.608797 44 H 2.789217 5.170821 2.713866 3.623343 2.567083 45 H 4.092205 4.606799 3.805249 2.529061 3.052123 46 H 4.270506 7.288966 6.108442 2.632137 3.064446 47 H 4.463492 8.516706 6.723822 3.868832 2.519205 48 H 3.104347 7.765931 5.584998 3.735012 2.485447 36 37 38 39 40 36 H 0.000000 37 H 2.326235 0.000000 38 H 4.726593 2.462994 0.000000 39 H 6.301556 4.964715 4.308403 0.000000 40 H 4.754244 4.302539 4.963335 2.478634 0.000000 41 H 8.158422 8.694910 9.942580 7.168703 5.307608 42 H 11.094061 12.158203 13.789049 11.427747 9.395550 43 H 9.740198 11.098695 13.033975 11.428735 9.156632 44 H 5.959467 6.966035 8.903248 8.176736 6.009639 45 H 4.747492 5.372429 7.175808 6.547010 4.500183 46 H 5.815060 6.881623 8.455245 6.354325 4.010574 47 H 5.443513 7.041475 8.942133 7.574500 5.171261 48 H 6.737014 8.124578 9.927439 8.049867 5.662894 41 42 43 44 45 41 H 0.000000 42 H 4.292954 0.000000 43 H 4.956254 2.524233 0.000000 44 H 4.474897 5.956925 4.498976 0.000000 45 H 4.548527 7.163183 6.060004 1.772209 0.000000 46 H 3.492874 6.457398 6.110732 4.753012 4.397679 47 H 4.897946 6.949386 6.058668 4.912072 4.842523 48 H 3.552244 5.208984 4.619724 4.418030 4.745735 46 47 48 46 H 0.000000 47 H 1.776601 0.000000 48 H 1.774206 1.773394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324656 0.0748797 0.0666824 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3141.3049177895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3141.2502121380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.048571 -0.017435 0.022423 Rot= 0.999999 0.000681 0.000533 -0.000923 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39814347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1643 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 852. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2386 72. Error on total polarization charges = 0.01050 SCF Done: E(RAPFD) = -1794.26352855 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001154211 -0.000547326 -0.000571452 2 9 0.000129246 -0.000672170 -0.000106122 3 9 0.000933256 -0.000302507 -0.000485073 4 8 0.003607703 0.003111875 -0.004619022 5 7 0.002851542 0.000689139 0.001029481 6 7 -0.000463657 -0.001296826 0.001260128 7 7 0.000768765 0.001380862 -0.000702429 8 7 -0.001678559 -0.001569907 0.001941026 9 7 -0.000130963 -0.000200573 0.000211601 10 6 -0.002577366 -0.000013624 -0.001463044 11 6 -0.000043437 -0.000365389 0.000588497 12 6 -0.000369357 -0.000040742 -0.000497918 13 6 0.000005322 0.000134014 0.000061262 14 6 0.000422271 0.000019298 -0.000691616 15 6 -0.000285009 -0.000029456 -0.000134331 16 6 -0.003170634 0.001314157 0.000198962 17 6 0.000513793 0.000032084 -0.000273455 18 6 0.000217808 -0.000320412 0.001026727 19 6 0.000449918 0.000336308 -0.000342361 20 6 0.000173585 -0.000088100 -0.000029119 21 6 -0.000135040 0.000099966 -0.000308835 22 6 0.000425778 -0.000217191 0.000048770 23 6 -0.000584036 0.000012515 0.000154297 24 6 0.000371433 -0.000202902 0.000217644 25 6 -0.000450025 0.000299471 0.000103764 26 6 -0.000091477 -0.000574292 0.000239959 27 6 -0.000102546 -0.000192134 0.000183245 28 6 -0.001459515 0.000508604 0.000954608 29 6 0.000537838 -0.000139922 -0.000307646 30 6 -0.000096749 -0.000044141 0.000149740 31 6 -0.000675251 -0.000078265 0.000267930 32 1 -0.000234984 -0.000065543 -0.000085433 33 1 0.000367859 0.000207057 -0.000007277 34 1 -0.000593785 -0.001598184 0.002390291 35 1 -0.000148827 0.000242835 -0.000197184 36 1 0.000000889 0.000061494 -0.000113722 37 1 0.000018244 -0.000065478 -0.000019818 38 1 -0.000001928 -0.000001578 -0.000089211 39 1 -0.000103531 0.000027395 0.000042791 40 1 0.000096803 -0.000223503 0.000101699 41 1 0.000036365 -0.000104062 0.000078278 42 1 -0.000127173 0.000036537 0.000042533 43 1 0.000035324 0.000007009 -0.000042095 44 1 0.000384273 0.000376429 -0.000024644 45 1 0.000209608 0.000123280 -0.000232062 46 1 -0.000059514 0.000010413 -0.000010649 47 1 -0.000088494 -0.000111547 -0.000025366 48 1 -0.000039978 0.000035033 0.000086653 ------------------------------------------------------------------- Cartesian Forces: Max 0.004619022 RMS 0.000885073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004679109 RMS 0.000839926 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.43D-04 DEPred=-4.66D-04 R= 3.08D-01 Trust test= 3.08D-01 RLast= 2.39D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00216 0.00267 0.00331 0.00534 0.00781 Eigenvalues --- 0.01121 0.01204 0.01290 0.01380 0.01494 Eigenvalues --- 0.01691 0.01706 0.01722 0.01752 0.01802 Eigenvalues --- 0.02007 0.02060 0.02067 0.02127 0.02135 Eigenvalues --- 0.02164 0.02168 0.02170 0.02178 0.02198 Eigenvalues --- 0.02201 0.02204 0.02207 0.02218 0.02226 Eigenvalues --- 0.02232 0.02244 0.02245 0.02272 0.02363 Eigenvalues --- 0.02462 0.02515 0.02548 0.04362 0.04501 Eigenvalues --- 0.04676 0.05276 0.05407 0.05591 0.05635 Eigenvalues --- 0.05820 0.06687 0.07392 0.09370 0.12586 Eigenvalues --- 0.15294 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16324 Eigenvalues --- 0.17197 0.17397 0.19298 0.21974 0.22088 Eigenvalues --- 0.22379 0.22837 0.23350 0.23496 0.23635 Eigenvalues --- 0.23812 0.24153 0.24510 0.24672 0.24958 Eigenvalues --- 0.24986 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.26088 0.27220 0.29160 0.29835 Eigenvalues --- 0.30746 0.31379 0.33093 0.34258 0.34414 Eigenvalues --- 0.34449 0.34562 0.34590 0.34621 0.35278 Eigenvalues --- 0.35351 0.35360 0.35390 0.35421 0.35434 Eigenvalues --- 0.35625 0.35749 0.35873 0.35893 0.36084 Eigenvalues --- 0.37504 0.39188 0.40999 0.41564 0.42326 Eigenvalues --- 0.42953 0.43025 0.44482 0.45334 0.45616 Eigenvalues --- 0.46554 0.46663 0.46850 0.46948 0.47495 Eigenvalues --- 0.47744 0.47868 0.48039 0.49171 0.51611 Eigenvalues --- 0.52293 0.53456 0.54297 0.56145 0.59019 Eigenvalues --- 0.61848 0.64131 1.25947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.14602620D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95106 0.04894 Iteration 1 RMS(Cart)= 0.07896873 RMS(Int)= 0.00095271 Iteration 2 RMS(Cart)= 0.00179835 RMS(Int)= 0.00001277 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00001277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28447 -0.00107 0.00009 -0.00311 -0.00301 3.28146 R2 3.24095 0.00008 0.00014 -0.00189 -0.00175 3.23920 R3 2.56268 -0.00034 0.00017 -0.00267 -0.00250 2.56018 R4 2.54117 0.00109 -0.00031 0.00530 0.00499 2.54616 R5 2.65249 0.00105 -0.00027 0.00496 0.00469 2.65718 R6 1.84533 0.00292 -0.00015 0.00521 0.00506 1.85039 R7 2.55146 -0.00121 -0.00014 0.00060 0.00046 2.55192 R8 2.54199 0.00029 0.00027 -0.00337 -0.00309 2.53890 R9 2.72387 0.00084 -0.00030 0.00525 0.00495 2.72883 R10 2.49699 -0.00000 -0.00003 0.00040 0.00037 2.49736 R11 2.56683 -0.00001 -0.00004 0.00052 0.00048 2.56731 R12 2.49801 -0.00081 -0.00038 0.00442 0.00404 2.50204 R13 2.46265 0.00153 -0.00007 0.00232 0.00225 2.46490 R14 2.60059 0.00035 -0.00005 0.00110 0.00105 2.60164 R15 2.19835 0.00011 -0.00007 0.00095 0.00088 2.19923 R16 2.04439 -0.00025 -0.00007 0.00050 0.00044 2.04482 R17 2.04227 -0.00014 0.00002 -0.00052 -0.00049 2.04178 R18 2.93819 0.00066 0.00001 0.00128 0.00128 2.93947 R19 2.06054 -0.00005 0.00010 -0.00144 -0.00134 2.05920 R20 2.06190 -0.00028 0.00005 -0.00115 -0.00110 2.06080 R21 2.95099 0.00325 0.00019 0.00445 0.00463 2.95562 R22 2.87508 -0.00152 -0.00012 -0.00121 -0.00133 2.87375 R23 2.89655 0.00012 0.00001 0.00017 0.00017 2.89672 R24 2.83673 0.00279 0.00003 0.00449 0.00452 2.84126 R25 2.06549 0.00030 0.00008 -0.00059 -0.00051 2.06498 R26 2.06429 -0.00006 -0.00003 0.00035 0.00031 2.06460 R27 2.06505 0.00013 0.00005 -0.00052 -0.00046 2.06458 R28 2.06597 -0.00007 -0.00001 0.00000 -0.00001 2.06596 R29 2.59202 -0.00075 -0.00002 -0.00057 -0.00061 2.59141 R30 2.04305 -0.00011 -0.00003 0.00025 0.00022 2.04327 R31 2.77156 0.00023 0.00002 0.00004 0.00006 2.77162 R32 2.69994 0.00009 0.00012 -0.00154 -0.00142 2.69852 R33 2.65201 -0.00015 -0.00013 0.00156 0.00143 2.65344 R34 2.65192 -0.00014 -0.00015 0.00183 0.00168 2.65360 R35 2.61830 0.00026 0.00002 0.00006 0.00008 2.61838 R36 2.05133 -0.00005 0.00004 -0.00059 -0.00055 2.05078 R37 2.65222 -0.00036 -0.00013 0.00126 0.00114 2.65335 R38 2.05078 -0.00009 0.00001 -0.00025 -0.00024 2.05054 R39 2.65004 -0.00020 -0.00010 0.00115 0.00105 2.65109 R40 2.61962 0.00029 0.00003 -0.00011 -0.00008 2.61954 R41 2.05111 -0.00011 -0.00001 -0.00009 -0.00010 2.05101 R42 2.04987 -0.00009 0.00000 -0.00018 -0.00018 2.04970 R43 2.63666 -0.00060 -0.00008 0.00026 0.00018 2.63684 R44 2.63905 -0.00032 -0.00002 -0.00018 -0.00020 2.63885 R45 2.62266 -0.00027 0.00001 -0.00049 -0.00048 2.62218 R46 2.04643 0.00012 0.00001 0.00011 0.00012 2.04655 R47 2.62342 -0.00008 0.00001 -0.00027 -0.00025 2.62317 R48 2.62963 0.00025 0.00002 0.00008 0.00010 2.62973 R49 2.04993 -0.00005 -0.00001 0.00006 0.00005 2.04998 R50 2.62023 -0.00002 -0.00003 0.00044 0.00041 2.62063 R51 2.05016 -0.00000 0.00001 -0.00019 -0.00018 2.04999 A1 1.56326 0.00105 -0.00003 0.00264 0.00260 1.56586 A2 1.84985 0.00029 0.00052 -0.00596 -0.00544 1.84441 A3 1.91236 0.00098 0.00015 0.00015 0.00030 1.91266 A4 2.10846 -0.00048 -0.00039 0.00431 0.00392 2.11238 A5 2.25679 -0.00048 0.00021 -0.00377 -0.00357 2.25322 A6 1.79162 -0.00181 -0.00044 0.00156 0.00112 1.79274 A7 1.78891 -0.00160 -0.00028 -0.00007 -0.00034 1.78857 A8 1.95972 0.00142 0.00019 0.00100 0.00120 1.96092 A9 2.00495 0.00207 0.00050 -0.00160 -0.00110 2.00384 A10 2.12482 -0.00110 -0.00025 0.00050 0.00026 2.12508 A11 2.15339 -0.00097 -0.00025 0.00108 0.00083 2.15422 A12 1.92688 0.00037 0.00006 -0.00002 0.00004 1.92692 A13 2.14197 0.00022 0.00008 -0.00008 -0.00000 2.14197 A14 2.21431 -0.00059 -0.00014 0.00005 -0.00010 2.21421 A15 1.93785 0.00140 0.00016 0.00152 0.00168 1.93953 A16 1.90890 -0.00070 0.00019 -0.00391 -0.00373 1.90518 A17 1.86570 -0.00060 -0.00036 0.00158 0.00122 1.86692 A18 1.93314 0.00009 -0.00013 0.00409 0.00397 1.93710 A19 1.92015 -0.00049 -0.00004 -0.00155 -0.00158 1.91857 A20 1.89645 0.00025 0.00017 -0.00193 -0.00176 1.89469 A21 1.91847 -0.00099 0.00015 -0.00098 -0.00084 1.91763 A22 1.91979 0.00316 0.00045 0.01158 0.01203 1.93182 A23 1.87658 -0.00121 -0.00039 -0.00267 -0.00304 1.87354 A24 1.90966 -0.00025 0.00025 -0.00186 -0.00162 1.90804 A25 1.90097 0.00160 -0.00010 0.00096 0.00085 1.90181 A26 1.93808 -0.00234 -0.00038 -0.00712 -0.00749 1.93059 A27 1.93742 -0.00120 -0.00006 0.00252 0.00237 1.93979 A28 1.90236 0.00468 0.00062 0.01533 0.01593 1.91829 A29 1.89637 -0.00147 -0.00030 -0.00680 -0.00707 1.88931 A30 1.91643 -0.00165 -0.00005 0.00154 0.00139 1.91782 A31 1.91223 0.00100 -0.00003 -0.00506 -0.00510 1.90713 A32 1.89849 -0.00135 -0.00019 -0.00775 -0.00791 1.89058 A33 1.92011 0.00003 -0.00018 0.00262 0.00244 1.92255 A34 1.92917 0.00009 0.00022 -0.00261 -0.00239 1.92678 A35 1.92827 -0.00011 -0.00006 0.00036 0.00030 1.92856 A36 1.89869 -0.00005 0.00006 -0.00095 -0.00088 1.89781 A37 1.89431 0.00004 -0.00012 0.00179 0.00166 1.89597 A38 1.89253 -0.00001 0.00008 -0.00121 -0.00113 1.89140 A39 1.98298 -0.00173 -0.00009 -0.00236 -0.00249 1.98049 A40 2.15174 -0.00154 -0.00023 -0.00044 -0.00072 2.15102 A41 2.14837 0.00328 0.00033 0.00303 0.00330 2.15167 A42 1.92596 0.00016 0.00005 -0.00061 -0.00058 1.92539 A43 2.11010 -0.00015 0.00009 -0.00156 -0.00146 2.10864 A44 2.24683 -0.00001 -0.00015 0.00214 0.00200 2.24883 A45 1.99275 -0.00090 -0.00011 -0.00063 -0.00075 1.99200 A46 2.08202 0.00076 0.00006 0.00100 0.00106 2.08308 A47 2.20836 0.00015 0.00005 -0.00035 -0.00029 2.20806 A48 2.11611 -0.00025 0.00006 -0.00145 -0.00139 2.11473 A49 2.08838 0.00046 0.00004 0.00050 0.00054 2.08892 A50 2.07869 -0.00021 -0.00010 0.00095 0.00084 2.07953 A51 2.10654 0.00011 0.00006 -0.00060 -0.00054 2.10600 A52 2.09795 -0.00005 -0.00014 0.00181 0.00166 2.09962 A53 2.07852 -0.00006 0.00008 -0.00117 -0.00109 2.07743 A54 2.08862 0.00004 0.00012 -0.00151 -0.00139 2.08723 A55 2.10184 -0.00003 0.00015 -0.00204 -0.00189 2.09995 A56 2.09268 -0.00001 -0.00026 0.00355 0.00329 2.09596 A57 2.09196 0.00015 0.00008 -0.00079 -0.00070 2.09125 A58 2.09387 -0.00011 0.00016 -0.00247 -0.00230 2.09157 A59 2.09736 -0.00004 -0.00025 0.00325 0.00300 2.10036 A60 2.08825 -0.00000 0.00019 -0.00258 -0.00239 2.08586 A61 2.09284 0.00000 -0.00025 0.00343 0.00318 2.09602 A62 2.10209 0.00000 0.00006 -0.00086 -0.00079 2.10130 A63 2.10685 0.00010 -0.00002 0.00052 0.00050 2.10734 A64 2.08182 0.00015 -0.00014 0.00245 0.00231 2.08412 A65 2.09449 -0.00025 0.00016 -0.00298 -0.00282 2.09167 A66 2.10092 -0.00005 -0.00015 0.00207 0.00191 2.10282 A67 2.13654 -0.00049 0.00003 -0.00131 -0.00131 2.13524 A68 2.04498 0.00055 0.00012 -0.00037 -0.00027 2.04471 A69 2.09497 -0.00034 -0.00001 -0.00081 -0.00082 2.09415 A70 2.08660 0.00011 -0.00010 0.00169 0.00159 2.08819 A71 2.10160 0.00022 0.00011 -0.00087 -0.00076 2.10084 A72 2.07193 -0.00023 0.00012 -0.00216 -0.00204 2.06989 A73 2.07735 -0.00003 -0.00003 0.00030 0.00028 2.07763 A74 2.13390 0.00026 -0.00009 0.00185 0.00176 2.13566 A75 2.06447 -0.00013 0.00008 -0.00131 -0.00123 2.06323 A76 2.09856 0.00020 -0.00017 0.00292 0.00274 2.10130 A77 2.12016 -0.00007 0.00009 -0.00160 -0.00151 2.11865 A78 2.08207 -0.00012 -0.00002 0.00003 0.00002 2.08209 A79 2.11995 0.00000 0.00010 -0.00150 -0.00140 2.11855 A80 2.08117 0.00012 -0.00009 0.00147 0.00138 2.08254 A81 2.08335 -0.00030 0.00009 -0.00193 -0.00184 2.08151 A82 2.05378 0.00052 -0.00001 0.00138 0.00136 2.05514 A83 2.14599 -0.00021 -0.00008 0.00060 0.00052 2.14651 A84 3.14640 -0.00044 -0.00033 -0.00995 -0.01027 3.13613 A85 3.13636 0.00039 0.00041 0.00709 0.00749 3.14385 D1 -0.00389 0.00030 0.00015 0.00983 0.00996 0.00608 D2 -3.13090 -0.00035 -0.00048 -0.00793 -0.00837 -3.13927 D3 0.01022 -0.00022 -0.00009 -0.00710 -0.00719 0.00303 D4 -3.10756 -0.00009 0.00014 -0.00594 -0.00581 -3.11337 D5 1.24339 0.00032 -0.00265 0.04732 0.04468 1.28807 D6 -0.86041 -0.00075 -0.00335 0.04288 0.03953 -0.82088 D7 -2.97288 0.00098 -0.00291 0.04637 0.04346 -2.92942 D8 0.01003 -0.00000 0.00011 -0.00218 -0.00207 0.00796 D9 3.04842 0.00009 -0.00002 0.00385 0.00385 3.05228 D10 -0.01091 -0.00009 -0.00021 0.00176 0.00155 -0.00936 D11 3.13804 0.00006 -0.00042 0.00782 0.00740 -3.13775 D12 -3.03790 -0.00020 -0.00002 -0.00560 -0.00560 -3.04350 D13 0.11105 -0.00006 -0.00023 0.00047 0.00025 0.11129 D14 -1.57875 0.00029 -0.00042 0.01198 0.01156 -1.56719 D15 2.56589 -0.00027 -0.00049 0.00848 0.00799 2.57389 D16 0.51571 0.00013 -0.00059 0.01195 0.01135 0.52707 D17 1.43707 0.00050 -0.00059 0.01974 0.01915 1.45622 D18 -0.70148 -0.00006 -0.00067 0.01624 0.01558 -0.68590 D19 -2.75166 0.00034 -0.00077 0.01971 0.01894 -2.73272 D20 -0.00626 0.00007 0.00001 0.00200 0.00201 -0.00425 D21 3.12784 0.00000 -0.00000 0.00035 0.00034 3.12819 D22 0.00002 -0.00012 -0.00013 -0.00100 -0.00113 -0.00111 D23 -3.13395 -0.00005 -0.00011 0.00069 0.00058 -3.13337 D24 0.00651 0.00011 0.00019 -0.00048 -0.00029 0.00622 D25 3.14037 -0.00004 0.00042 -0.00686 -0.00644 3.13393 D26 -0.00366 -0.00029 -0.00017 -0.00967 -0.00982 -0.01348 D27 3.12338 0.00031 0.00046 0.00801 0.00848 3.13187 D28 0.01196 0.00011 0.00010 0.00405 0.00415 0.01611 D29 -3.13973 0.00011 -0.00004 0.00528 0.00525 -3.13449 D30 0.94971 -0.00163 -0.00335 0.00784 0.00450 0.95420 D31 3.05961 0.00149 -0.00254 0.02036 0.01781 3.07742 D32 -1.10210 -0.00054 -0.00290 0.01107 0.00816 -1.09394 D33 3.07415 -0.00149 -0.00308 0.00671 0.00364 3.07779 D34 -1.09913 0.00162 -0.00227 0.01923 0.01695 -1.08217 D35 1.02234 -0.00040 -0.00264 0.00994 0.00730 1.02964 D36 -1.11205 -0.00144 -0.00298 0.00593 0.00296 -1.10910 D37 0.99785 0.00168 -0.00217 0.01844 0.01627 1.01412 D38 3.11932 -0.00035 -0.00253 0.00916 0.00662 3.12594 D39 -1.04448 0.00062 0.00117 0.04421 0.04538 -0.99911 D40 1.06850 0.00087 0.00149 0.05778 0.05931 1.12781 D41 3.13483 0.00108 0.00144 0.05330 0.05474 -3.09362 D42 3.12960 0.00002 0.00054 0.03933 0.03985 -3.11374 D43 -1.04060 0.00027 0.00086 0.05289 0.05378 -0.98682 D44 1.02572 0.00048 0.00080 0.04841 0.04921 1.07494 D45 1.03067 -0.00032 0.00073 0.04384 0.04454 1.07521 D46 -3.13953 -0.00007 0.00105 0.05741 0.05847 -3.08106 D47 -1.07321 0.00013 0.00100 0.05293 0.05391 -1.01930 D48 -0.02614 0.00056 -0.00112 -0.02179 -0.02290 -0.04905 D49 -3.12502 0.00032 -0.00093 -0.03276 -0.03368 3.12449 D50 2.05202 -0.00042 -0.00122 -0.02394 -0.02516 2.02685 D51 -1.04686 -0.00066 -0.00102 -0.03491 -0.03594 -1.08279 D52 -2.12709 -0.00116 -0.00120 -0.03007 -0.03128 -2.15837 D53 1.05722 -0.00139 -0.00101 -0.04104 -0.04205 1.01517 D54 0.99857 0.00197 -0.00002 0.01522 0.01519 1.01376 D55 3.09577 0.00199 0.00008 0.01407 0.01414 3.10991 D56 -1.09261 0.00196 0.00028 0.01110 0.01137 -1.08124 D57 -1.10611 -0.00202 -0.00073 -0.00659 -0.00731 -1.11343 D58 0.99109 -0.00200 -0.00063 -0.00775 -0.00837 0.98272 D59 3.08589 -0.00202 -0.00043 -0.01072 -0.01114 3.07475 D60 3.09304 0.00002 -0.00045 0.00508 0.00462 3.09766 D61 -1.09294 0.00004 -0.00035 0.00392 0.00357 -1.08938 D62 1.00185 0.00002 -0.00015 0.00095 0.00080 1.00265 D63 2.36604 -0.00008 -0.00132 0.00284 0.00150 2.36754 D64 -0.75960 -0.00075 -0.00201 -0.01652 -0.01857 -0.77817 D65 -1.79139 0.00038 -0.00102 0.01669 0.01569 -1.77569 D66 1.36616 -0.00029 -0.00171 -0.00268 -0.00438 1.36178 D67 0.30104 -0.00021 -0.00120 0.00670 0.00553 0.30657 D68 -2.82460 -0.00088 -0.00189 -0.01266 -0.01454 -2.83915 D69 -0.01463 0.00012 0.00002 0.00341 0.00342 -0.01121 D70 3.13793 0.00013 0.00016 0.00206 0.00222 3.14014 D71 3.10077 -0.00002 -0.00023 0.00207 0.00183 3.10260 D72 -0.02986 -0.00002 -0.00009 0.00072 0.00063 -0.02923 D73 2.85002 -0.00005 -0.00006 -0.00138 -0.00144 2.84858 D74 -0.28901 -0.00007 -0.00016 -0.00063 -0.00079 -0.28979 D75 -0.30304 -0.00006 -0.00022 0.00002 -0.00020 -0.30324 D76 2.84112 -0.00008 -0.00032 0.00077 0.00046 2.84158 D77 3.13174 0.00003 -0.00015 0.00284 0.00269 3.13442 D78 -0.02997 0.00002 -0.00034 0.00513 0.00479 -0.02518 D79 -0.01241 0.00005 -0.00005 0.00209 0.00203 -0.01037 D80 3.10908 0.00004 -0.00024 0.00437 0.00414 3.11321 D81 -3.13533 -0.00003 0.00016 -0.00284 -0.00267 -3.13801 D82 -0.00176 -0.00008 0.00024 -0.00512 -0.00488 -0.00665 D83 0.00877 -0.00004 0.00007 -0.00210 -0.00203 0.00674 D84 -3.14084 -0.00010 0.00014 -0.00438 -0.00424 3.13810 D85 0.00737 -0.00001 -0.00002 -0.00010 -0.00012 0.00725 D86 3.13886 -0.00002 -0.00007 0.00043 0.00035 3.13922 D87 -3.11433 -0.00001 0.00017 -0.00240 -0.00223 -3.11656 D88 0.01716 -0.00001 0.00011 -0.00187 -0.00176 0.01541 D89 3.13967 -0.00004 0.00007 -0.00200 -0.00193 3.13774 D90 0.00140 -0.00003 0.00008 -0.00191 -0.00183 -0.00043 D91 0.00812 -0.00003 0.00013 -0.00250 -0.00237 0.00575 D92 -3.13015 -0.00002 0.00013 -0.00241 -0.00228 -3.13242 D93 3.13994 0.00004 -0.00006 0.00199 0.00193 -3.14132 D94 0.00223 0.00004 -0.00015 0.00319 0.00304 0.00527 D95 -0.00498 0.00004 -0.00007 0.00191 0.00184 -0.00314 D96 3.14049 0.00004 -0.00016 0.00311 0.00295 -3.13974 D97 -0.00018 0.00000 -0.00000 0.00011 0.00011 -0.00007 D98 -3.13369 0.00005 -0.00008 0.00239 0.00230 -3.13139 D99 3.13751 0.00000 0.00008 -0.00108 -0.00100 3.13651 D100 0.00400 0.00005 0.00001 0.00119 0.00120 0.00520 D101 -3.10167 0.00001 0.00018 -0.00362 -0.00345 -3.10512 D102 0.03307 -0.00008 -0.00021 -0.00086 -0.00107 0.03199 D103 -0.00061 0.00021 -0.00001 0.00676 0.00675 0.00614 D104 3.13413 0.00012 -0.00039 0.00952 0.00913 -3.13993 D105 -0.02943 -0.00021 -0.00027 -0.00020 -0.00048 -0.02990 D106 3.09882 0.00005 -0.00018 0.00500 0.00480 3.10362 D107 -3.12959 -0.00043 -0.00008 -0.01089 -0.01096 -3.14056 D108 -0.00135 -0.00017 0.00001 -0.00570 -0.00569 -0.00704 D109 3.14022 -0.00009 0.00006 -0.00340 -0.00334 3.13688 D110 0.00218 -0.00011 0.00000 -0.00343 -0.00343 -0.00126 D111 0.00554 0.00000 0.00045 -0.00620 -0.00574 -0.00020 D112 -3.13250 -0.00002 0.00040 -0.00623 -0.00584 -3.13833 D113 -3.13977 -0.00007 -0.00006 -0.00141 -0.00148 -3.14125 D114 0.00054 0.00002 -0.00010 0.00185 0.00175 0.00229 D115 -0.00174 -0.00005 -0.00001 -0.00139 -0.00139 -0.00313 D116 3.13857 0.00005 -0.00004 0.00187 0.00184 3.14041 D117 -0.00021 0.00009 0.00001 0.00257 0.00258 0.00237 D118 3.14066 0.00014 0.00004 0.00341 0.00345 -3.13907 D119 -3.14051 -0.00000 0.00005 -0.00074 -0.00069 -3.14119 D120 0.00036 0.00004 0.00008 0.00011 0.00019 0.00055 D121 3.13023 0.00027 0.00007 0.00612 0.00619 3.13643 D122 0.00178 0.00001 -0.00002 0.00103 0.00102 0.00279 D123 -0.01065 0.00023 0.00004 0.00530 0.00534 -0.00532 D124 -3.13911 -0.00003 -0.00005 0.00021 0.00016 -3.13895 Item Value Threshold Converged? Maximum Force 0.004679 0.000002 NO RMS Force 0.000840 0.000001 NO Maximum Displacement 0.296379 0.000006 NO RMS Displacement 0.078783 0.000004 NO Predicted change in Energy=-4.247493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003436 7.918342 6.650687 2 9 0 -2.034462 10.774770 2.893629 3 9 0 2.401335 9.618192 -0.013850 4 8 0 1.076414 8.334367 4.419898 5 7 0 1.139375 11.082825 5.103778 6 7 0 2.186895 10.774337 5.898238 7 7 0 2.753845 12.410830 4.449280 8 7 0 -0.521165 7.346960 6.468987 9 7 0 3.783303 4.390108 12.010468 10 6 0 3.128440 11.597321 5.470836 11 6 0 1.495915 12.052094 4.244439 12 6 0 -0.089363 10.326727 5.165009 13 6 0 -0.059179 9.126795 4.175645 14 6 0 -1.366690 8.284994 4.343062 15 6 0 -1.362652 7.066516 3.413001 16 6 0 -1.508182 7.837524 5.771470 17 6 0 -2.220622 7.259365 8.025868 18 6 0 -0.897800 7.022499 7.752832 19 6 0 2.990869 4.838727 11.285774 20 6 0 0.097460 6.465476 8.674968 21 6 0 -0.127431 6.444592 10.060824 22 6 0 0.816309 5.908142 10.921884 23 6 0 2.012798 5.388484 10.402416 24 6 0 2.254000 5.410337 9.020581 25 6 0 1.300036 5.945901 8.169301 26 6 0 0.056522 9.659531 2.755996 27 6 0 1.183842 9.377194 1.983691 28 6 0 1.298443 9.904381 0.705267 29 6 0 0.321362 10.716450 0.146037 30 6 0 -0.810399 11.001300 0.904005 31 6 0 -0.922594 10.472400 2.181044 32 1 0 4.114173 11.615735 5.916791 33 1 0 0.815681 12.462970 3.512414 34 1 0 0.887389 7.849688 5.249452 35 1 0 -2.218641 8.923572 4.097141 36 1 0 -2.770938 7.063697 8.935798 37 1 0 -1.038600 6.865000 10.474036 38 1 0 0.637664 5.896897 11.992118 39 1 0 3.179531 5.005982 8.623246 40 1 0 1.476796 5.956907 7.099205 41 1 0 1.967574 8.749458 2.389367 42 1 0 0.444417 11.112412 -0.856396 43 1 0 -1.606579 11.628177 0.516802 44 1 0 -0.927744 10.988789 4.950086 45 1 0 -0.188211 9.962448 6.188132 46 1 0 -0.490865 6.440326 3.616750 47 1 0 -2.265766 6.470210 3.562756 48 1 0 -1.328427 7.383265 2.367195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818048 0.000000 3 F 8.747406 5.428389 0.000000 4 O 4.668477 4.238233 4.802265 0.000000 5 N 5.437809 3.879807 5.470632 2.832962 0.000000 6 N 5.971803 5.181461 6.027889 3.061390 1.350418 7 N 7.627249 5.293829 5.276611 4.408195 2.190543 8 N 2.553656 5.179106 7.465031 2.779568 4.310206 9 N 9.339996 12.558944 13.184345 8.972245 9.974226 10 C 7.247540 5.828735 5.876004 3.995265 2.087059 11 C 6.566742 3.989963 4.987654 3.745432 1.343528 12 C 4.061943 3.023792 5.790180 2.425639 1.444033 13 C 4.031729 2.874218 4.883388 1.406120 2.474675 14 C 2.852806 2.957324 5.912539 2.444811 3.832350 15 C 3.728323 3.804238 5.694029 2.927514 5.024899 16 C 1.736474 4.145643 7.205903 2.958671 4.241149 17 C 1.714109 6.223553 9.568888 5.002908 5.869159 18 C 2.539874 6.243668 8.828549 4.089861 5.258689 19 C 8.179226 11.441969 12.283010 7.938821 8.979635 20 C 3.977950 7.519241 9.525913 4.749392 5.929493 21 C 4.698125 8.588125 10.861191 6.069640 6.905817 22 C 6.072437 9.811415 11.656203 6.944786 7.793078 23 C 6.755610 10.088324 11.249000 6.733911 7.827129 24 C 6.288650 9.203673 9.967382 5.577001 6.982897 25 C 4.971578 7.891108 9.036734 4.451157 5.984249 26 C 5.250114 2.373798 3.629312 2.358985 2.951341 27 C 6.437577 3.624732 2.351710 2.652195 3.556136 28 C 7.602535 4.081025 1.347370 4.038902 4.556417 29 C 7.822670 3.619747 2.357546 4.950789 5.038112 30 C 6.880291 2.346966 3.615340 4.799386 4.631022 31 C 5.552551 1.354790 4.073787 3.685062 3.628596 32 H 8.054172 6.903075 6.488181 4.715510 3.129601 33 H 6.714764 3.369900 4.800167 4.235194 2.131201 34 H 4.136024 4.758490 5.755171 0.979185 3.246212 35 H 2.854294 2.215693 6.223096 3.362845 4.117276 36 H 2.450756 7.128974 10.647725 6.067130 6.791782 37 H 4.425846 8.587236 11.375807 6.579127 7.167516 38 H 6.773089 10.663790 12.692590 7.966949 8.636827 39 H 7.113502 9.658838 9.822296 5.759286 7.312790 40 H 4.911301 7.295725 8.053281 3.604345 5.510953 41 H 6.600041 4.513587 2.591969 2.255997 3.674036 42 H 8.856978 4.507940 2.602327 5.996351 6.000626 43 H 7.303330 2.561385 4.514976 5.769038 5.373828 44 H 4.077768 2.345133 6.132045 3.368042 2.074957 45 H 3.509675 3.862934 6.729699 2.715985 2.047817 46 H 4.207413 4.657575 5.625381 2.586272 5.140207 47 H 3.489493 4.362393 6.669614 3.921727 5.936830 48 H 4.630364 3.503987 4.957358 3.301734 5.221655 6 7 8 9 10 6 N 0.000000 7 N 2.258101 0.000000 8 N 4.405254 6.359850 0.000000 9 N 8.981439 11.070832 7.614423 0.000000 10 C 1.321545 1.358564 5.690474 9.753950 0.000000 11 C 2.201174 1.324024 5.581712 11.146721 2.091891 12 C 2.432968 3.597164 3.281131 9.853999 3.473067 13 C 3.275145 4.332767 2.939500 9.929015 4.235792 14 C 4.609053 5.832033 2.472726 10.024055 5.696453 15 C 5.702949 6.825036 3.182106 10.371136 6.703192 16 C 4.721709 6.389694 1.304371 8.877477 5.977015 17 C 6.025615 8.004679 2.306448 7.756081 7.345645 18 C 5.199149 7.299457 1.376730 6.853443 6.507465 19 C 8.056263 10.204438 6.467383 1.163784 8.916895 20 C 5.535544 7.762735 2.454804 5.386850 6.766766 21 C 6.436608 8.682579 3.724324 4.828650 7.630157 22 C 7.127088 9.377292 4.866963 3.506065 8.211372 23 C 7.023200 9.235926 5.072323 2.591770 8.007171 24 C 6.206933 8.375771 4.238240 3.509852 7.186383 25 C 5.409071 7.599173 2.858463 4.831322 6.524057 26 C 3.956636 4.208611 4.412257 11.282773 4.534541 27 C 4.275723 4.212718 5.210257 11.496282 4.568436 28 C 5.339768 4.734778 6.562915 12.821440 5.378252 29 C 6.047428 5.225495 7.214084 13.884249 6.083511 30 C 5.829035 5.221071 6.663849 13.717270 6.060168 31 C 4.855679 4.734830 5.321275 12.480277 5.338451 32 H 2.103020 2.153196 6.325640 9.457911 1.082074 33 H 3.228601 2.153350 6.058221 12.091105 3.151765 34 H 3.265457 4.992789 1.929774 8.128121 4.372193 35 H 5.106665 6.083633 3.315537 10.917710 6.134105 36 H 6.897516 8.901904 3.350652 7.717497 8.207457 37 H 6.828225 9.024221 4.066994 5.633513 8.049291 38 H 7.957695 10.188422 5.826709 3.487950 9.012542 39 H 6.456385 8.510874 4.880180 3.495299 7.306575 40 H 5.015395 7.092677 2.514214 5.647596 6.098670 41 H 4.057143 4.274004 4.980374 10.717574 4.353548 42 H 6.983953 5.930392 8.292901 14.896097 6.890064 43 H 6.639228 5.923701 7.411845 14.613174 6.853015 44 H 3.262815 3.978329 3.966773 10.751072 4.134503 45 H 2.526724 4.204031 2.651512 8.984626 3.766629 46 H 5.582046 6.846033 2.993019 9.639835 6.567465 47 H 6.618624 7.827732 3.501214 10.596315 7.682805 48 H 6.027033 6.802678 4.180633 11.317310 6.874192 11 12 13 14 15 11 C 0.000000 12 C 2.517429 0.000000 13 C 3.313672 1.555502 0.000000 14 C 4.732364 2.544765 1.564046 0.000000 15 C 5.806779 3.914048 2.554490 1.532880 0.000000 16 C 5.396204 2.928647 2.511670 1.503528 2.485560 17 C 7.147174 4.704836 4.794095 3.917163 4.695939 18 C 6.582971 4.274145 4.234101 3.666098 4.364878 19 C 10.190581 8.778937 8.845578 8.891924 9.268050 20 C 7.266055 5.221491 5.229824 4.921360 5.493767 21 C 8.240732 6.248314 6.467936 6.133159 6.790148 22 C 9.099356 7.313395 7.525819 7.327742 7.903989 23 C 9.087989 7.499051 7.552532 7.518409 7.941120 24 C 8.215787 6.672906 6.529645 6.576642 6.875177 25 C 7.261440 5.490705 5.283450 5.217556 5.564898 26 C 3.164122 2.503952 1.520722 2.536467 3.028108 27 C 3.516172 3.555763 2.532284 3.642080 3.723814 28 C 4.144564 4.689742 3.806745 4.791545 4.739908 29 C 4.467709 5.050808 4.348512 5.135808 5.179862 30 C 4.193060 4.373911 3.844702 4.417567 4.699210 31 C 3.549960 3.101538 2.556280 3.107456 3.648481 32 H 3.137267 4.460542 5.161713 6.603810 7.547183 33 H 1.080462 2.848457 3.512167 4.786251 5.820372 34 H 4.363550 2.664000 1.918347 2.468179 3.008089 35 H 4.858731 2.764599 2.170423 1.092740 2.156252 36 H 8.068394 5.661895 5.853978 4.955471 5.699523 37 H 8.493385 6.408617 6.763484 6.301815 7.071339 38 H 9.932249 8.170763 8.486170 8.260054 8.886536 39 H 8.464999 7.138305 6.873972 7.052660 7.212758 40 H 6.730628 5.028846 4.577620 4.593661 4.783493 41 H 3.817219 3.797757 2.727802 3.892296 3.869177 42 H 5.292180 6.095862 5.433021 6.189407 6.153252 43 H 4.868311 5.059797 4.694517 5.086717 5.408902 44 H 2.739101 1.089679 2.195720 2.805648 4.235092 45 H 3.313735 1.090528 2.182904 2.758069 4.179364 46 H 5.986086 4.202668 2.777739 2.167349 1.092539 47 H 6.765528 4.709211 3.507435 2.170405 1.092530 48 H 5.770521 4.245822 2.814494 2.172241 1.093257 16 17 18 19 20 16 C 0.000000 17 C 2.433957 0.000000 18 C 2.227695 1.371317 0.000000 19 C 7.722809 6.606520 5.689665 0.000000 20 C 3.590390 2.534777 1.466681 4.223083 0.000000 21 C 4.716491 3.030899 2.500854 3.715252 1.404140 22 C 5.970975 4.408590 3.771321 2.450463 2.424046 23 C 6.311954 5.202886 4.261677 1.427997 2.795087 24 C 5.531905 4.942732 3.760332 2.449656 2.425579 25 C 4.148966 3.760425 2.482539 3.714451 1.404225 26 C 3.855008 6.222357 5.730012 10.227788 6.725912 27 C 4.895390 7.251446 6.569689 10.506749 7.377772 28 C 6.149427 8.542314 7.924450 11.852101 8.762681 29 C 6.578825 8.972449 8.543709 12.875078 9.532239 30 C 5.847102 8.167726 7.921170 12.657333 9.043549 31 C 4.491841 6.794882 6.553415 11.399542 7.698506 32 H 6.775461 7.972188 7.041927 8.718694 7.089901 33 H 5.647869 7.527808 7.107453 11.103407 7.945926 34 H 2.451818 4.209121 3.184031 7.065953 3.778120 35 H 2.118403 4.266672 4.326982 9.772482 5.688854 36 H 3.493756 1.081252 2.215795 6.608426 2.941701 37 H 4.824981 2.747040 2.729393 4.582719 2.164924 38 H 6.860550 5.075161 4.647169 2.675110 3.408605 39 H 6.174537 5.881857 4.631262 2.674439 3.410566 40 H 3.769574 4.028151 2.683547 4.590218 2.155050 41 H 4.934686 7.178545 6.321354 9.771745 6.944255 42 H 7.646315 10.042062 9.625369 13.902367 10.609490 43 H 6.479990 8.709169 8.606670 13.535284 9.803719 44 H 3.307877 5.004055 4.856721 9.660213 5.948626 45 H 2.535987 3.848977 3.405158 7.895886 4.300555 46 H 2.762230 4.806579 4.196629 8.573302 5.092379 47 H 2.705900 4.532567 4.442194 9.483614 5.632013 48 H 3.439150 5.729917 5.414857 10.230935 6.531730 21 22 23 24 25 21 C 0.000000 22 C 1.385587 0.000000 23 C 2.410940 1.404093 0.000000 24 C 2.796964 2.435102 1.402899 0.000000 25 C 2.421614 2.795019 2.409470 1.386200 0.000000 26 C 7.983118 9.018421 8.974218 7.882232 6.681411 27 C 8.692507 9.594827 9.352642 8.148559 7.074536 28 C 10.076195 10.980968 10.720930 9.500209 8.448751 29 C 10.805239 11.810321 11.680817 10.518909 9.385559 30 C 10.250725 11.355367 11.388326 10.321251 9.099205 31 C 8.885181 10.012918 10.102162 9.082647 7.828697 32 H 7.867969 8.276683 7.957090 7.183364 6.718645 33 H 8.943825 9.892726 9.947541 9.063569 8.024549 34 H 5.114045 5.995927 5.820405 4.694621 3.510015 35 H 6.788521 8.054866 8.376063 7.522473 6.150619 36 H 2.938894 4.260069 5.276499 5.290632 4.290666 37 H 1.085226 2.134674 3.390614 3.881983 3.409658 38 H 2.148310 1.085099 2.162551 3.417501 3.880085 39 H 3.882297 3.417959 2.161716 1.085350 2.149886 40 H 3.403317 3.879626 3.394349 2.143471 1.084653 41 H 8.279656 9.066551 8.689485 7.429991 6.458574 42 H 11.887019 12.882182 12.727294 11.547420 10.434947 43 H 10.961103 12.118371 12.237607 11.219619 9.964809 44 H 6.885482 8.032252 8.350935 7.603390 6.384127 45 H 5.232279 6.313071 6.597407 5.891424 4.719382 46 H 6.454316 7.440223 7.308896 6.147889 4.917063 47 H 6.840907 7.998242 8.139852 7.165156 5.848940 48 H 7.843177 8.941957 8.927918 7.809851 6.529876 26 27 28 29 30 26 C 0.000000 27 C 1.395356 0.000000 28 C 2.409940 1.387598 0.000000 29 C 2.828269 2.431964 1.388121 0.000000 30 C 2.445766 2.789343 2.385359 1.391595 0.000000 31 C 1.396422 2.382330 2.726457 2.397549 1.386778 32 H 5.502898 5.391399 6.165797 6.963887 7.053861 33 H 3.001293 3.463315 3.828774 3.824549 3.403588 34 H 3.191111 3.617507 5.004033 5.880778 5.630102 35 H 2.741655 4.031046 4.983640 5.027648 4.061553 36 H 7.274808 8.326124 9.610983 10.008237 9.157408 37 H 8.281113 9.128874 10.494211 11.106338 10.428162 38 H 9.990049 10.610343 11.995398 12.792880 12.292195 39 H 8.113773 8.195972 9.498800 10.613277 10.556991 40 H 5.881331 6.160574 7.516436 8.504988 8.310094 41 H 2.148201 1.082988 2.148902 3.407580 3.872238 42 H 3.912889 3.409372 2.151159 1.084804 2.164698 43 H 3.414010 3.873646 3.383215 2.164641 1.084806 44 H 2.747679 3.981901 4.914300 4.971250 4.047802 45 H 3.454158 4.461208 5.681138 6.110245 5.421101 46 H 3.376953 3.754560 4.866008 5.566938 5.316350 47 H 4.026867 4.779519 5.715100 6.033056 5.451407 48 H 2.692701 3.230220 4.002309 4.331912 3.936935 31 32 33 34 35 31 C 0.000000 32 H 6.374326 0.000000 33 H 2.959141 4.168798 0.000000 34 H 4.423774 5.004057 4.929991 0.000000 35 H 2.783887 7.117822 4.698548 3.482596 0.000000 36 H 7.788602 8.788640 8.451572 5.252646 5.213134 37 H 9.044363 8.359967 9.123585 5.654673 6.804044 38 H 10.937403 9.038851 10.726154 7.024194 8.924680 39 H 9.392077 7.203283 9.344253 4.972229 8.060608 40 H 7.094720 6.354226 7.458618 2.711384 5.609790 41 H 3.371201 5.026544 4.047006 3.186922 4.524511 42 H 3.391810 7.719877 4.587847 6.937072 6.034933 43 H 2.138541 7.866831 3.941816 6.549415 4.528612 44 H 2.816785 5.171895 2.698081 3.638445 2.580514 45 H 4.105620 4.617087 3.797351 2.549861 3.094213 46 H 4.301774 7.299412 6.163618 2.559610 3.063086 47 H 4.441932 8.527692 6.738770 3.832792 2.511329 48 H 3.121234 7.754697 5.631352 3.665351 2.481479 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.724519 2.460012 0.000000 39 H 6.303964 4.967293 4.313248 0.000000 40 H 4.758288 4.305965 4.964709 2.475129 0.000000 41 H 8.255364 8.828938 10.105374 7.371818 5.497433 42 H 11.073285 12.190920 13.868065 11.603143 9.536069 43 H 9.647263 11.052464 13.021792 11.509768 9.219465 44 H 5.889788 6.894342 8.829953 8.133621 5.976651 45 H 4.756353 5.355961 7.134215 6.468232 4.432455 46 H 5.820618 6.892223 8.468511 6.371354 4.029004 47 H 5.429272 7.030475 8.933797 7.576528 5.174623 48 H 6.732719 8.128559 9.935489 8.069159 5.682930 41 42 43 44 45 41 H 0.000000 42 H 4.294011 0.000000 43 H 4.956621 2.521561 0.000000 44 H 4.467074 5.967691 4.530303 0.000000 45 H 4.533141 7.165752 6.078684 1.770040 0.000000 46 H 3.589218 6.535455 6.145591 4.759955 4.371378 47 H 4.949039 6.958738 6.026358 4.912489 4.837826 48 H 3.567996 5.238420 4.639030 4.453277 4.748877 46 47 48 46 H 0.000000 47 H 1.775974 0.000000 48 H 1.775396 1.772468 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357293 0.0739250 0.0657071 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9292273798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8748557620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.004355 0.007531 -0.006709 Rot= 1.000000 -0.000052 0.000400 0.000011 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2615. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1280 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2615. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2827 1534. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26340886 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000236009 0.000787623 -0.000293401 2 9 -0.000284683 0.001201050 0.000133144 3 9 -0.000755395 0.000161472 0.000357833 4 8 -0.001864445 -0.001619949 0.002570473 5 7 0.001759507 -0.000418845 0.001491965 6 7 -0.000550472 -0.002095042 0.001537626 7 7 -0.000825414 0.000934315 -0.000999505 8 7 0.000338924 0.000096002 -0.001765035 9 7 -0.000434475 0.000358139 -0.000723504 10 6 -0.003661704 0.000222015 -0.001796332 11 6 0.002368014 0.001027771 0.000437606 12 6 0.001763100 0.000084506 -0.000418664 13 6 -0.001280203 0.000343190 0.000188874 14 6 0.000401677 -0.000056793 0.000607950 15 6 0.000198895 0.000081319 0.000224103 16 6 0.000116567 -0.000892526 0.000175085 17 6 -0.000125298 -0.000176504 -0.000247794 18 6 0.000863609 -0.000154241 -0.000347689 19 6 0.000711606 -0.000642661 0.001422433 20 6 0.000457802 -0.000133650 0.000113239 21 6 0.000430601 -0.000274000 -0.000928864 22 6 0.000624493 -0.000218551 -0.000777793 23 6 -0.000026897 0.000099663 -0.000146909 24 6 -0.000776949 0.000222370 0.000746983 25 6 -0.000862183 0.000292204 0.000261212 26 6 -0.000240695 -0.001196007 -0.000545808 27 6 -0.000091431 0.000041505 0.000400362 28 6 0.000479853 0.000057437 -0.000152735 29 6 0.000352012 -0.000196691 -0.000122558 30 6 -0.000007751 -0.000107115 0.000230831 31 6 0.000109791 -0.000049645 -0.000171042 32 1 -0.000400430 -0.000075245 -0.000181925 33 1 0.000377017 0.000178657 -0.000387435 34 1 0.000865036 0.001728570 -0.000342039 35 1 0.000195897 -0.000133242 0.000131710 36 1 0.000106048 -0.000044721 -0.000148487 37 1 -0.000142081 0.000171992 -0.000126040 38 1 0.000357748 -0.000139997 0.000028492 39 1 -0.000001863 0.000034029 0.000320889 40 1 -0.000226096 0.000204772 -0.000011271 41 1 0.000065966 0.000056031 0.000077232 42 1 0.000096370 -0.000058953 0.000107181 43 1 -0.000101865 -0.000000512 0.000070713 44 1 -0.000422001 0.000461671 -0.000789493 45 1 0.000408700 0.000039238 0.000001403 46 1 -0.000185868 -0.000042581 -0.000237865 47 1 -0.000193877 -0.000245238 -0.000028521 48 1 0.000248854 0.000087171 0.000053371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003661704 RMS 0.000756461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003577303 RMS 0.000715610 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.20D-04 DEPred=-4.25D-04 R=-2.82D-01 Trust test=-2.82D-01 RLast= 2.05D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00213 0.00328 0.00354 0.00593 0.00809 Eigenvalues --- 0.01116 0.01204 0.01283 0.01481 0.01625 Eigenvalues --- 0.01695 0.01713 0.01738 0.01802 0.01830 Eigenvalues --- 0.02016 0.02058 0.02067 0.02127 0.02135 Eigenvalues --- 0.02167 0.02169 0.02173 0.02179 0.02196 Eigenvalues --- 0.02200 0.02204 0.02216 0.02226 0.02230 Eigenvalues --- 0.02242 0.02243 0.02266 0.02333 0.02384 Eigenvalues --- 0.02462 0.02515 0.02558 0.04349 0.04498 Eigenvalues --- 0.04828 0.05392 0.05561 0.05591 0.05627 Eigenvalues --- 0.05827 0.06706 0.07431 0.09379 0.12466 Eigenvalues --- 0.14738 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16056 0.16358 Eigenvalues --- 0.17519 0.17555 0.20037 0.21899 0.22052 Eigenvalues --- 0.22361 0.22726 0.23323 0.23495 0.23725 Eigenvalues --- 0.23756 0.24365 0.24620 0.24879 0.24963 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26050 0.27213 0.28709 0.29171 0.29904 Eigenvalues --- 0.30611 0.31758 0.33238 0.34277 0.34441 Eigenvalues --- 0.34450 0.34561 0.34583 0.34747 0.35280 Eigenvalues --- 0.35359 0.35362 0.35391 0.35423 0.35439 Eigenvalues --- 0.35634 0.35867 0.35888 0.35920 0.36121 Eigenvalues --- 0.38337 0.39090 0.40995 0.41558 0.42339 Eigenvalues --- 0.42935 0.43019 0.44163 0.45343 0.45778 Eigenvalues --- 0.46555 0.46685 0.46848 0.46915 0.47504 Eigenvalues --- 0.47743 0.47877 0.48113 0.49352 0.51715 Eigenvalues --- 0.52169 0.53518 0.54282 0.55821 0.59269 Eigenvalues --- 0.62244 0.64120 1.25920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.25141838D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35729 0.33702 0.30569 Iteration 1 RMS(Cart)= 0.11916745 RMS(Int)= 0.00140977 Iteration 2 RMS(Cart)= 0.00411079 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28146 -0.00051 0.00251 -0.00526 -0.00275 3.27871 R2 3.23920 0.00049 0.00200 -0.00284 -0.00084 3.23835 R3 2.56018 0.00057 0.00267 -0.00424 -0.00157 2.55861 R4 2.54616 -0.00084 -0.00516 0.00849 0.00333 2.54949 R5 2.65718 -0.00048 -0.00470 0.00792 0.00321 2.66039 R6 1.85039 -0.00131 -0.00420 0.00699 0.00279 1.85318 R7 2.55192 -0.00185 -0.00115 0.00057 -0.00059 2.55134 R8 2.53890 0.00154 0.00369 -0.00518 -0.00149 2.53741 R9 2.72883 -0.00091 -0.00506 0.00807 0.00301 2.73183 R10 2.49736 -0.00013 -0.00043 0.00064 0.00021 2.49757 R11 2.56731 -0.00016 -0.00055 0.00077 0.00022 2.56753 R12 2.50204 -0.00298 -0.00497 0.00661 0.00164 2.50368 R13 2.46490 -0.00084 -0.00188 0.00305 0.00117 2.46607 R14 2.60164 -0.00062 -0.00098 0.00132 0.00034 2.60198 R15 2.19923 -0.00088 -0.00098 0.00144 0.00046 2.19969 R16 2.04482 -0.00044 -0.00070 0.00067 -0.00003 2.04479 R17 2.04178 0.00009 0.00046 -0.00074 -0.00028 2.04150 R18 2.93947 -0.00045 -0.00078 0.00107 0.00029 2.93977 R19 2.05920 0.00076 0.00149 -0.00179 -0.00030 2.05889 R20 2.06080 -0.00005 0.00103 -0.00190 -0.00087 2.05993 R21 2.95562 -0.00133 -0.00181 0.00295 0.00114 2.95676 R22 2.87375 -0.00042 0.00010 -0.00130 -0.00120 2.87255 R23 2.89672 0.00009 -0.00008 0.00028 0.00021 2.89693 R24 2.84126 -0.00231 -0.00270 0.00326 0.00055 2.84181 R25 2.06498 -0.00026 0.00083 -0.00155 -0.00072 2.06426 R26 2.06460 -0.00017 -0.00040 0.00050 0.00009 2.06469 R27 2.06458 0.00029 0.00064 -0.00074 -0.00010 2.06448 R28 2.06596 -0.00002 -0.00005 0.00004 -0.00001 2.06595 R29 2.59141 0.00063 0.00023 -0.00015 0.00008 2.59149 R30 2.04327 -0.00017 -0.00034 0.00037 0.00003 2.04330 R31 2.77162 0.00020 0.00011 0.00008 0.00019 2.77182 R32 2.69852 0.00073 0.00168 -0.00221 -0.00053 2.69799 R33 2.65344 -0.00081 -0.00172 0.00226 0.00054 2.65398 R34 2.65360 -0.00120 -0.00200 0.00246 0.00045 2.65405 R35 2.61838 0.00044 0.00006 0.00028 0.00034 2.61872 R36 2.05078 0.00014 0.00059 -0.00089 -0.00030 2.05048 R37 2.65335 -0.00108 -0.00153 0.00166 0.00013 2.65349 R38 2.05054 -0.00003 0.00020 -0.00040 -0.00020 2.05034 R39 2.65109 -0.00067 -0.00133 0.00169 0.00036 2.65145 R40 2.61954 0.00052 0.00026 0.00001 0.00027 2.61981 R41 2.05101 -0.00013 0.00002 -0.00021 -0.00019 2.05083 R42 2.04970 -0.00002 0.00013 -0.00028 -0.00015 2.04955 R43 2.63684 -0.00045 -0.00060 0.00050 -0.00009 2.63675 R44 2.63885 0.00067 0.00001 0.00040 0.00042 2.63927 R45 2.62218 -0.00032 0.00038 -0.00097 -0.00059 2.62159 R46 2.04655 0.00004 -0.00004 0.00015 0.00011 2.04666 R47 2.62317 -0.00043 0.00025 -0.00078 -0.00053 2.62264 R48 2.62973 0.00019 0.00006 0.00011 0.00017 2.62991 R49 2.04998 -0.00011 -0.00010 0.00004 -0.00006 2.04993 R50 2.62063 -0.00018 -0.00047 0.00068 0.00022 2.62085 R51 2.04999 0.00005 0.00020 -0.00029 -0.00009 2.04989 A1 1.56586 -0.00115 -0.00188 0.00216 0.00029 1.56616 A2 1.84441 0.00004 0.00673 -0.01107 -0.00434 1.84007 A3 1.91266 0.00124 0.00077 0.00102 0.00180 1.91445 A4 2.11238 -0.00101 -0.00493 0.00672 0.00179 2.11417 A5 2.25322 -0.00023 0.00363 -0.00669 -0.00306 2.25016 A6 1.79274 -0.00276 -0.00349 0.00109 -0.00241 1.79033 A7 1.78857 -0.00169 -0.00150 -0.00102 -0.00253 1.78604 A8 1.96092 -0.00043 0.00041 -0.00065 -0.00022 1.96069 A9 2.00384 0.00287 0.00383 -0.00109 0.00274 2.00659 A10 2.12508 -0.00148 -0.00170 0.00002 -0.00168 2.12340 A11 2.15422 -0.00138 -0.00212 0.00106 -0.00107 2.15315 A12 1.92692 0.00034 0.00037 0.00003 0.00040 1.92732 A13 2.14197 0.00035 0.00051 0.00023 0.00075 2.14271 A14 2.21421 -0.00069 -0.00083 -0.00038 -0.00121 2.21301 A15 1.93953 0.00108 -0.00008 0.00246 0.00237 1.94190 A16 1.90518 -0.00029 0.00358 -0.00698 -0.00341 1.90177 A17 1.86692 -0.00054 -0.00302 0.00325 0.00023 1.86715 A18 1.93710 -0.00056 -0.00334 0.00498 0.00164 1.93875 A19 1.91857 -0.00013 0.00077 -0.00170 -0.00092 1.91765 A20 1.89469 0.00044 0.00220 -0.00224 -0.00004 1.89465 A21 1.91763 -0.00053 0.00146 -0.00449 -0.00303 1.91460 A22 1.93182 -0.00135 -0.00495 0.00837 0.00343 1.93525 A23 1.87354 0.00105 -0.00048 0.00074 0.00025 1.87379 A24 1.90804 0.00175 0.00263 -0.00026 0.00237 1.91041 A25 1.90181 -0.00096 -0.00115 0.00124 0.00011 1.90192 A26 1.93059 -0.00000 0.00246 -0.00571 -0.00325 1.92733 A27 1.93979 0.00085 -0.00190 0.00253 0.00067 1.94046 A28 1.91829 -0.00129 -0.00637 0.01135 0.00499 1.92328 A29 1.88931 0.00014 0.00266 -0.00482 -0.00218 1.88713 A30 1.91782 -0.00062 -0.00118 -0.00141 -0.00255 1.91527 A31 1.90713 -0.00039 0.00310 -0.00605 -0.00295 1.90418 A32 1.89058 0.00135 0.00390 -0.00188 0.00201 1.89258 A33 1.92255 0.00034 -0.00271 0.00528 0.00257 1.92512 A34 1.92678 0.00018 0.00289 -0.00426 -0.00137 1.92541 A35 1.92856 -0.00025 -0.00055 0.00018 -0.00037 1.92819 A36 1.89781 -0.00019 0.00097 -0.00183 -0.00087 1.89693 A37 1.89597 -0.00015 -0.00183 0.00243 0.00061 1.89658 A38 1.89140 0.00007 0.00123 -0.00184 -0.00061 1.89079 A39 1.98049 0.00147 0.00102 -0.00073 0.00029 1.98078 A40 2.15102 0.00210 -0.00097 0.00371 0.00272 2.15374 A41 2.15167 -0.00358 -0.00008 -0.00306 -0.00316 2.14851 A42 1.92539 0.00055 0.00067 -0.00014 0.00053 1.92591 A43 2.10864 -0.00023 0.00152 -0.00302 -0.00150 2.10714 A44 2.24883 -0.00032 -0.00220 0.00320 0.00100 2.24983 A45 1.99200 -0.00044 -0.00022 -0.00073 -0.00094 1.99106 A46 2.08308 0.00033 -0.00032 0.00141 0.00108 2.08416 A47 2.20806 0.00011 0.00053 -0.00067 -0.00014 2.20792 A48 2.11473 0.00021 0.00130 -0.00202 -0.00072 2.11400 A49 2.08892 0.00024 -0.00010 0.00076 0.00066 2.08958 A50 2.07953 -0.00045 -0.00119 0.00126 0.00007 2.07960 A51 2.10600 0.00031 0.00074 -0.00077 -0.00002 2.10598 A52 2.09962 -0.00036 -0.00196 0.00263 0.00067 2.10028 A53 2.07743 0.00005 0.00117 -0.00180 -0.00063 2.07680 A54 2.08723 0.00034 0.00162 -0.00226 -0.00064 2.08660 A55 2.09995 0.00022 0.00212 -0.00300 -0.00088 2.09907 A56 2.09596 -0.00056 -0.00375 0.00527 0.00152 2.09748 A57 2.09125 0.00022 0.00098 -0.00126 -0.00028 2.09097 A58 2.09157 0.00058 0.00251 -0.00348 -0.00098 2.09059 A59 2.10036 -0.00080 -0.00349 0.00474 0.00126 2.10162 A60 2.08586 0.00056 0.00272 -0.00378 -0.00105 2.08480 A61 2.09602 -0.00058 -0.00363 0.00509 0.00146 2.09748 A62 2.10130 0.00002 0.00091 -0.00132 -0.00041 2.10089 A63 2.10734 0.00005 -0.00043 0.00083 0.00040 2.10774 A64 2.08412 -0.00032 -0.00236 0.00346 0.00110 2.08523 A65 2.09167 0.00028 0.00280 -0.00431 -0.00151 2.09016 A66 2.10282 -0.00146 -0.00216 0.00154 -0.00060 2.10222 A67 2.13524 0.00130 0.00100 -0.00027 0.00075 2.13598 A68 2.04471 0.00016 0.00091 -0.00107 -0.00015 2.04456 A69 2.09415 0.00006 0.00045 -0.00091 -0.00046 2.09369 A70 2.08819 -0.00006 -0.00168 0.00280 0.00113 2.08932 A71 2.10084 -0.00001 0.00120 -0.00186 -0.00066 2.10018 A72 2.06989 0.00006 0.00205 -0.00348 -0.00142 2.06847 A73 2.07763 -0.00015 -0.00035 0.00042 0.00006 2.07769 A74 2.13566 0.00009 -0.00170 0.00306 0.00136 2.13702 A75 2.06323 0.00001 0.00132 -0.00231 -0.00099 2.06225 A76 2.10130 -0.00011 -0.00285 0.00474 0.00189 2.10319 A77 2.11865 0.00010 0.00153 -0.00244 -0.00090 2.11775 A78 2.08209 0.00013 -0.00012 0.00040 0.00029 2.08238 A79 2.11855 0.00005 0.00154 -0.00252 -0.00097 2.11758 A80 2.08254 -0.00018 -0.00143 0.00211 0.00068 2.08323 A81 2.08151 0.00105 0.00177 -0.00179 -0.00001 2.08149 A82 2.05514 -0.00061 -0.00096 0.00098 0.00003 2.05517 A83 2.14651 -0.00044 -0.00084 0.00080 -0.00004 2.14647 A84 3.13613 0.00051 0.00456 -0.00096 0.00360 3.13973 A85 3.14385 -0.00013 -0.00226 0.00413 0.00187 3.14572 D1 0.00608 -0.00018 -0.00546 0.00890 0.00345 0.00952 D2 -3.13927 -0.00035 0.00238 -0.01381 -0.01147 3.13245 D3 0.00303 0.00017 0.00406 -0.00567 -0.00161 0.00142 D4 -3.11337 0.00009 0.00463 -0.00713 -0.00251 -3.11587 D5 1.28807 -0.00027 -0.04525 0.06088 0.01562 1.30369 D6 -0.82088 -0.00123 -0.04631 0.05874 0.01243 -0.80845 D7 -2.92942 -0.00110 -0.04610 0.06033 0.01423 -2.91519 D8 0.00796 0.00009 0.00203 -0.00240 -0.00036 0.00761 D9 3.05228 0.00013 -0.00259 0.00741 0.00482 3.05710 D10 -0.00936 -0.00014 -0.00229 0.00204 -0.00025 -0.00961 D11 -3.13775 -0.00015 -0.00740 0.01115 0.00377 -3.13398 D12 -3.04350 -0.00014 0.00350 -0.00983 -0.00634 -3.04984 D13 0.11129 -0.00015 -0.00160 -0.00071 -0.00232 0.10898 D14 -1.56719 -0.00010 -0.01003 0.01846 0.00844 -1.55875 D15 2.57389 0.00009 -0.00821 0.01533 0.00713 2.58101 D16 0.52707 0.00003 -0.01101 0.01984 0.00883 0.53589 D17 1.45622 0.00002 -0.01599 0.03109 0.01509 1.47130 D18 -0.68590 0.00022 -0.01418 0.02796 0.01378 -0.67212 D19 -2.73272 0.00015 -0.01698 0.03246 0.01548 -2.71724 D20 -0.00425 -0.00004 -0.00123 0.00209 0.00086 -0.00339 D21 3.12819 0.00001 -0.00024 0.00069 0.00045 3.12864 D22 -0.00111 -0.00004 -0.00008 -0.00092 -0.00099 -0.00210 D23 -3.13337 -0.00009 -0.00109 0.00051 -0.00058 -3.13395 D24 0.00622 0.00009 0.00139 -0.00070 0.00070 0.00692 D25 3.13393 0.00012 0.00676 -0.01027 -0.00350 3.13043 D26 -0.01348 0.00014 0.00525 -0.00953 -0.00428 -0.01777 D27 3.13187 0.00030 -0.00258 0.01318 0.01057 -3.14075 D28 0.01611 -0.00002 -0.00204 0.00507 0.00303 0.01914 D29 -3.13449 -0.00006 -0.00359 0.00628 0.00269 -3.13180 D30 0.95420 0.00038 -0.02380 0.02403 0.00023 0.95443 D31 3.07742 -0.00050 -0.02730 0.03137 0.00407 3.08149 D32 -1.09394 -0.00003 -0.02338 0.02499 0.00160 -1.09234 D33 3.07779 0.00036 -0.02160 0.02026 -0.00134 3.07645 D34 -1.08217 -0.00052 -0.02510 0.02760 0.00250 -1.07968 D35 1.02964 -0.00004 -0.02119 0.02122 0.00003 1.02967 D36 -1.10910 0.00046 -0.02050 0.01955 -0.00094 -1.11004 D37 1.01412 -0.00042 -0.02400 0.02690 0.00290 1.01702 D38 3.12594 0.00005 -0.02008 0.02051 0.00043 3.12637 D39 -0.99911 -0.00090 -0.02184 -0.06885 -0.09068 -1.08979 D40 1.12781 -0.00200 -0.02883 -0.06121 -0.09005 1.03776 D41 -3.09362 -0.00102 -0.02621 -0.05987 -0.08607 3.10349 D42 -3.11374 -0.00053 -0.02224 -0.06843 -0.09066 3.07879 D43 -0.98682 -0.00163 -0.02922 -0.06079 -0.09003 -1.07685 D44 1.07494 -0.00065 -0.02660 -0.05944 -0.08605 0.98889 D45 1.07521 -0.00045 -0.02404 -0.06625 -0.09027 0.98494 D46 -3.08106 -0.00155 -0.03103 -0.05861 -0.08964 3.11249 D47 -1.01930 -0.00057 -0.02841 -0.05726 -0.08567 -1.10496 D48 -0.04905 0.00020 0.00771 0.00627 0.01398 -0.03507 D49 3.12449 0.00053 0.01585 -0.00155 0.01430 3.13879 D50 2.02685 -0.00037 0.00855 0.00203 0.01057 2.03742 D51 -1.08279 -0.00003 0.01670 -0.00580 0.01089 -1.07190 D52 -2.15837 0.00118 0.01259 -0.00103 0.01156 -2.14681 D53 1.01517 0.00152 0.02073 -0.00886 0.01188 1.02705 D54 1.01376 -0.00068 -0.00991 0.01860 0.00869 1.02245 D55 3.10991 -0.00059 -0.00861 0.01699 0.00838 3.11829 D56 -1.08124 -0.00055 -0.00556 0.01206 0.00651 -1.07474 D57 -1.11343 0.00081 0.00014 0.00354 0.00368 -1.10974 D58 0.98272 0.00090 0.00144 0.00193 0.00337 0.98609 D59 3.07475 0.00095 0.00449 -0.00300 0.00150 3.07625 D60 3.09766 -0.00024 -0.00580 0.01033 0.00452 3.10219 D61 -1.08938 -0.00014 -0.00450 0.00872 0.00422 -1.08516 D62 1.00265 -0.00010 -0.00145 0.00379 0.00234 1.00499 D63 2.36754 -0.00010 -0.00918 0.00312 -0.00605 2.36149 D64 -0.77817 -0.00027 -0.00060 -0.02179 -0.02237 -0.80054 D65 -1.77569 -0.00031 -0.01646 0.01286 -0.00360 -1.77930 D66 1.36178 -0.00048 -0.00787 -0.01205 -0.01993 1.34186 D67 0.30657 -0.00033 -0.01103 0.00358 -0.00746 0.29910 D68 -2.83915 -0.00050 -0.00244 -0.02133 -0.02378 -2.86293 D69 -0.01121 -0.00013 -0.00209 0.00169 -0.00039 -0.01160 D70 3.14014 -0.00009 -0.00040 0.00037 -0.00003 3.14011 D71 3.10260 -0.00003 -0.00263 0.00318 0.00055 3.10315 D72 -0.02923 0.00001 -0.00094 0.00185 0.00091 -0.02832 D73 2.84858 0.00005 0.00055 -0.00009 0.00046 2.84904 D74 -0.28979 0.00004 -0.00049 0.00125 0.00076 -0.28903 D75 -0.30324 0.00000 -0.00122 0.00129 0.00007 -0.30317 D76 2.84158 -0.00001 -0.00226 0.00263 0.00037 2.84195 D77 3.13442 -0.00002 -0.00268 0.00433 0.00165 3.13608 D78 -0.02518 -0.00005 -0.00519 0.00783 0.00265 -0.02253 D79 -0.01037 -0.00000 -0.00164 0.00299 0.00135 -0.00902 D80 3.11321 -0.00004 -0.00415 0.00650 0.00235 3.11556 D81 -3.13801 0.00002 0.00274 -0.00429 -0.00156 -3.13957 D82 -0.00665 0.00006 0.00463 -0.00715 -0.00251 -0.00916 D83 0.00674 0.00001 0.00171 -0.00297 -0.00126 0.00548 D84 3.13810 0.00005 0.00361 -0.00583 -0.00221 3.13589 D85 0.00725 -0.00001 -0.00004 -0.00021 -0.00024 0.00701 D86 3.13922 -0.00002 -0.00069 0.00064 -0.00005 3.13917 D87 -3.11656 0.00003 0.00248 -0.00371 -0.00123 -3.11780 D88 0.01541 0.00002 0.00183 -0.00287 -0.00104 0.01437 D89 3.13774 0.00001 0.00170 -0.00298 -0.00127 3.13647 D90 -0.00043 0.00002 0.00168 -0.00267 -0.00099 -0.00142 D91 0.00575 0.00002 0.00232 -0.00377 -0.00145 0.00430 D92 -3.13242 0.00003 0.00230 -0.00346 -0.00117 -3.13359 D93 -3.14132 0.00000 -0.00163 0.00299 0.00136 -3.13995 D94 0.00527 -0.00003 -0.00289 0.00458 0.00169 0.00696 D95 -0.00314 -0.00001 -0.00161 0.00269 0.00108 -0.00206 D96 -3.13974 -0.00005 -0.00287 0.00428 0.00141 -3.13834 D97 -0.00007 -0.00000 -0.00010 0.00015 0.00006 -0.00002 D98 -3.13139 -0.00004 -0.00198 0.00297 0.00100 -3.13039 D99 3.13651 0.00003 0.00116 -0.00142 -0.00027 3.13625 D100 0.00520 -0.00001 -0.00073 0.00140 0.00067 0.00587 D101 -3.10512 0.00007 0.00335 -0.00332 0.00004 -3.10508 D102 0.03199 0.00011 -0.00060 0.00345 0.00285 0.03484 D103 0.00614 -0.00023 -0.00438 0.00412 -0.00026 0.00589 D104 -3.13993 -0.00019 -0.00833 0.01089 0.00256 -3.13738 D105 -0.02990 0.00036 -0.00139 0.00559 0.00421 -0.02570 D106 3.10362 -0.00013 -0.00423 0.00463 0.00042 3.10403 D107 -3.14056 0.00071 0.00657 -0.00204 0.00453 -3.13603 D108 -0.00704 0.00022 0.00374 -0.00300 0.00074 -0.00630 D109 3.13688 0.00011 0.00252 -0.00281 -0.00030 3.13658 D110 -0.00126 0.00008 0.00222 -0.00279 -0.00056 -0.00182 D111 -0.00020 0.00007 0.00652 -0.00965 -0.00313 -0.00333 D112 -3.13833 0.00003 0.00622 -0.00962 -0.00340 3.14146 D113 -3.14125 0.00007 0.00056 0.00008 0.00064 -3.14061 D114 0.00229 -0.00007 -0.00174 0.00199 0.00025 0.00254 D115 -0.00313 0.00010 0.00086 0.00005 0.00090 -0.00223 D116 3.14041 -0.00004 -0.00144 0.00196 0.00051 3.14092 D117 0.00237 -0.00012 -0.00158 0.00117 -0.00042 0.00195 D118 -3.13907 -0.00023 -0.00195 0.00026 -0.00169 -3.14076 D119 -3.14119 0.00003 0.00075 -0.00076 -0.00002 -3.14121 D120 0.00055 -0.00008 0.00038 -0.00167 -0.00129 -0.00074 D121 3.13643 -0.00052 -0.00353 -0.00061 -0.00414 3.13229 D122 0.00279 -0.00005 -0.00076 0.00035 -0.00040 0.00239 D123 -0.00532 -0.00041 -0.00317 0.00028 -0.00290 -0.00821 D124 -3.13895 0.00006 -0.00040 0.00124 0.00084 -3.13811 Item Value Threshold Converged? Maximum Force 0.003577 0.000002 NO RMS Force 0.000716 0.000001 NO Maximum Displacement 0.466192 0.000006 NO RMS Displacement 0.119740 0.000004 NO Predicted change in Energy=-4.324168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994988 7.967703 6.729829 2 9 0 -2.010475 10.773412 2.793940 3 9 0 2.498183 9.423647 0.088726 4 8 0 1.056720 8.437916 4.560046 5 7 0 1.076278 11.226072 5.068247 6 7 0 2.106222 10.974870 5.904253 7 7 0 2.687483 12.544026 4.384815 8 7 0 -0.525432 7.363389 6.496656 9 7 0 3.814080 4.206822 11.899309 10 6 0 3.045751 11.789382 5.456338 11 6 0 1.439878 12.154103 4.168527 12 6 0 -0.147999 10.460629 5.139474 13 6 0 -0.079393 9.200759 4.229478 14 6 0 -1.386669 8.359142 4.405086 15 6 0 -1.400181 7.153011 3.458976 16 6 0 -1.514776 7.889852 5.828052 17 6 0 -2.202943 7.261793 8.075562 18 6 0 -0.887891 7.011797 7.777628 19 6 0 3.015972 4.685804 11.200342 20 6 0 0.111207 6.416030 8.671112 21 6 0 -0.095794 6.363407 10.059201 22 6 0 0.851651 5.792474 10.893906 23 6 0 2.033424 5.269575 10.344663 24 6 0 2.256871 5.321132 8.960440 25 6 0 1.299050 5.891282 8.136147 26 6 0 0.076453 9.643363 2.783628 27 6 0 1.223656 9.311172 2.062202 28 6 0 1.374787 9.757106 0.757266 29 6 0 0.416979 10.533523 0.120173 30 6 0 -0.734143 10.867652 0.827327 31 6 0 -0.883446 10.420656 2.131695 32 1 0 4.019359 11.845756 5.925125 33 1 0 0.771966 12.518051 3.401380 34 1 0 0.836511 7.995568 5.407120 35 1 0 -2.238734 9.003018 4.175624 36 1 0 -2.744228 7.052353 8.987861 37 1 0 -0.995522 6.784718 10.495508 38 1 0 0.686137 5.757266 11.965621 39 1 0 3.170266 4.913106 8.539729 40 1 0 1.461954 5.924368 7.064386 41 1 0 1.993198 8.706584 2.526174 42 1 0 0.567915 10.865714 -0.901395 43 1 0 -1.516101 11.471315 0.379188 44 1 0 -0.983157 11.101645 4.859007 45 1 0 -0.275451 10.160040 6.179498 46 1 0 -0.532574 6.515527 3.645038 47 1 0 -2.307010 6.562738 3.609779 48 1 0 -1.374404 7.483749 2.417272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.932798 0.000000 3 F 8.740649 5.428448 0.000000 4 O 4.620108 4.240443 4.800227 0.000000 5 N 5.472936 3.860754 5.483263 2.834159 0.000000 6 N 5.978877 5.163510 6.031606 3.056874 1.350109 7 N 7.663700 5.266572 5.313095 4.421564 2.190905 8 N 2.553090 5.248210 7.378921 2.721814 4.418840 9 N 9.339762 12.647265 12.978318 8.908984 10.169998 10 C 7.260684 5.803963 5.891332 3.998988 2.084888 11 C 6.614699 3.962416 5.021969 3.756347 1.342737 12 C 4.104784 3.011342 5.795486 2.424552 1.445624 13 C 4.033966 2.874558 4.882561 1.407820 2.478103 14 C 2.853830 2.968775 5.903914 2.449564 3.837340 15 C 3.729023 3.731224 5.631307 2.983237 5.031145 16 C 1.735019 4.215029 7.169116 2.919041 4.291995 17 C 1.713663 6.345396 9.516499 4.936348 5.959257 18 C 2.539979 6.344059 8.740808 4.020965 5.381339 19 C 8.178507 11.532204 12.090627 7.874678 9.172791 20 C 3.978029 7.617708 9.402168 4.677915 6.086748 21 C 4.697212 8.711956 10.747286 5.989373 7.066038 22 C 6.071884 9.930305 11.517308 6.867183 7.969488 23 C 6.755134 10.181295 11.075042 6.667394 8.014771 24 C 6.289832 9.271641 9.777330 5.524327 7.170167 25 C 4.972727 7.957847 8.869978 4.396882 6.158053 26 C 5.273906 2.373265 3.629814 2.360018 2.953658 27 C 6.433398 3.623974 2.351952 2.651351 3.567193 28 C 7.613699 4.079329 1.349132 4.037643 4.564157 29 C 7.868450 3.619269 2.358860 4.951091 5.039616 30 C 6.954182 2.346374 3.616436 4.800416 4.625093 31 C 5.623027 1.353957 4.074698 3.686786 3.621125 32 H 8.055302 6.878455 6.499549 4.717419 3.127295 33 H 6.780426 3.339870 4.850653 4.251010 2.130788 34 H 4.053482 4.759250 5.752032 0.980663 3.257066 35 H 2.857930 2.257309 6.270410 3.365581 4.089993 36 H 2.449378 7.262873 10.597193 5.997711 6.883282 37 H 4.424665 8.732352 11.290307 6.494188 7.312534 38 H 6.771280 10.795980 12.561310 7.884527 8.811006 39 H 7.114538 9.705532 9.602923 5.720948 7.502634 40 H 4.914414 7.335373 7.872646 3.571255 5.678149 41 H 6.564957 4.513632 2.590432 2.255174 3.694685 42 H 8.906645 4.506896 2.604963 5.996705 6.002076 43 H 7.402233 2.561738 4.515727 5.770658 5.363566 44 H 4.167617 2.329726 6.139298 3.368372 2.073773 45 H 3.536253 3.853380 6.732965 2.713487 2.049017 46 H 4.205738 4.586736 5.503636 2.656817 5.177177 47 H 3.490265 4.299221 6.608517 3.966608 5.943101 48 H 4.632349 3.371698 4.917547 3.378207 5.199855 6 7 8 9 10 6 N 0.000000 7 N 2.260267 0.000000 8 N 4.507698 6.451488 0.000000 9 N 9.201302 11.280329 7.614719 0.000000 10 C 1.321655 1.358678 5.781438 9.979851 0.000000 11 C 2.201669 1.324892 5.677461 11.338479 2.090528 12 C 2.435332 3.598613 3.402542 10.025146 3.473619 13 C 3.275553 4.342484 2.952114 9.946098 4.239420 14 C 4.614089 5.840581 2.471420 10.022621 5.702458 15 C 5.734182 6.828559 3.168114 10.349289 6.726939 16 C 4.757601 6.434536 1.304989 8.878152 6.011897 17 C 6.088549 8.089492 2.305930 7.756189 7.410006 18 C 5.308502 7.409456 1.376911 6.853078 6.609633 19 C 8.272155 10.407255 6.468050 1.164026 9.135386 20 C 5.693735 7.909607 2.455822 5.386383 6.915145 21 C 6.586203 8.839986 3.725088 4.829490 7.777973 22 C 7.302590 9.556254 4.868258 3.507295 8.387140 23 C 7.230002 9.426835 5.073358 2.591738 8.211480 24 C 6.428665 8.561073 4.240550 3.507640 7.398603 25 C 5.610325 7.762682 2.860728 4.829510 6.709689 26 C 3.953628 4.218427 4.398536 11.252621 4.534921 27 C 4.278804 4.241304 5.149519 11.381272 4.580580 28 C 5.339422 4.759119 6.502408 12.684673 5.385495 29 C 6.041846 5.233019 7.183134 13.795488 6.079662 30 C 5.818448 5.212819 6.668186 13.698240 6.046895 31 C 4.845354 4.726181 5.341155 12.493390 5.325904 32 H 2.102135 2.152679 6.408852 9.699811 1.082059 33 H 3.228934 2.153375 6.150976 12.269710 3.150224 34 H 3.276514 5.015942 1.855162 8.085112 4.390466 35 H 5.074938 6.070429 3.318279 10.922242 6.109815 36 H 6.958566 8.991662 3.350508 7.719131 8.272542 37 H 6.946785 9.169227 4.067760 5.634579 8.171400 38 H 8.122821 10.369866 5.827274 3.491748 9.182863 39 H 6.694991 8.702145 4.882235 3.492866 7.536974 40 H 5.221930 7.245819 2.518492 5.644373 6.284315 41 H 4.070542 4.320016 4.890030 10.555527 4.381481 42 H 6.978191 5.937451 8.257896 14.789742 6.885755 43 H 6.625257 5.904734 7.435045 14.625215 6.832944 44 H 3.263874 3.972269 4.106819 10.959833 4.130604 45 H 2.532207 4.205146 2.825657 9.213106 3.769363 46 H 5.652702 6.874507 2.975003 9.610230 6.625615 47 H 6.648920 7.830801 3.485558 10.570449 7.705819 48 H 6.038354 6.780602 4.168527 11.294585 6.878385 11 12 13 14 15 11 C 0.000000 12 C 2.516336 0.000000 13 C 3.321767 1.555657 0.000000 14 C 4.737833 2.547524 1.564650 0.000000 15 C 5.794853 3.915657 2.555666 1.532990 0.000000 16 C 5.446819 2.991841 2.516792 1.503820 2.483664 17 C 7.243602 4.803745 4.802231 3.916998 4.687124 18 C 6.699808 4.404740 4.246716 3.665809 4.351223 19 C 10.378149 8.949494 8.863354 8.891128 9.247609 20 C 7.413779 5.375727 5.245871 4.921209 5.476660 21 C 8.401815 6.402630 6.483557 6.133379 6.774059 22 C 9.276155 7.476928 7.543066 7.328208 7.886697 23 C 9.267884 7.668092 7.570581 7.518047 7.921469 24 C 8.385667 6.840879 6.549171 6.576940 6.855358 25 C 7.415171 5.652693 5.302340 5.217685 5.545606 26 C 3.175010 2.503659 1.520088 2.533589 2.972944 27 C 3.544801 3.559816 2.531247 3.634455 3.673303 28 C 4.169717 4.692288 3.805315 4.783987 4.667012 29 C 4.479037 5.051524 4.348451 5.132403 5.086997 30 C 4.188668 4.370794 3.844718 4.418005 4.600841 31 C 3.542790 3.096645 2.556432 3.109885 3.564575 32 H 3.135990 4.461244 5.164396 6.610003 7.581238 33 H 1.080314 2.846101 3.523490 4.792041 5.788367 34 H 4.380819 2.667849 1.917865 2.465520 3.083498 35 H 4.843715 2.724850 2.169045 1.092357 2.153899 36 H 8.170714 5.759065 5.861673 4.955047 5.690796 37 H 8.648246 6.551162 6.777882 6.302781 7.057775 38 H 10.113473 8.331488 8.502447 8.260023 8.869264 39 H 8.633289 7.303946 6.893658 7.052382 7.191677 40 H 6.869940 5.184100 4.598608 4.595068 4.764490 41 H 3.858610 3.806670 2.727836 3.882593 3.846912 42 H 5.303243 6.096616 5.432949 6.185632 6.055609 43 H 4.854184 5.055048 4.695135 5.090209 5.305307 44 H 2.730482 1.089519 2.196921 2.808948 4.210191 45 H 3.310988 1.090068 2.182026 2.761626 4.208145 46 H 5.996512 4.236162 2.785214 2.169347 1.092588 47 H 6.753868 4.711141 3.507914 2.169472 1.092475 48 H 5.727067 4.216191 2.812343 2.172065 1.093252 16 17 18 19 20 16 C 0.000000 17 C 2.432969 0.000000 18 C 2.228186 1.371359 0.000000 19 C 7.723671 6.605834 5.689056 0.000000 20 C 3.591513 2.534815 1.466782 4.222362 0.000000 21 C 4.716585 3.030181 2.500681 3.714787 1.404425 22 C 5.971754 4.408231 3.771464 2.450084 2.424436 23 C 6.313109 5.202361 4.261348 1.427717 2.794646 24 C 5.534935 4.943594 3.761240 2.448884 2.426188 25 C 4.152012 3.761108 2.483305 3.713527 1.404464 26 C 3.856854 6.234749 5.726703 10.200942 6.714116 27 C 4.868344 7.218174 6.512437 10.397693 7.300485 28 C 6.127730 8.519637 7.870319 11.724736 8.682649 29 C 6.580315 8.992020 8.528883 12.795340 9.495568 30 C 5.872301 8.227789 7.949713 12.644289 9.058505 31 C 4.524003 6.859231 6.595218 11.416407 7.732422 32 H 6.803326 8.022103 7.133023 8.949838 7.231599 33 H 5.704222 7.637166 7.226721 11.278451 8.089582 34 H 2.391006 4.110632 3.092034 7.018975 3.697925 35 H 2.119852 4.271143 4.331763 9.777368 5.694221 36 H 3.492471 1.081269 2.216370 6.608746 2.942575 37 H 4.824531 2.746199 2.729473 4.581955 2.165456 38 H 6.860153 5.073751 4.646580 2.676157 3.408563 39 H 6.177688 5.882445 4.631840 2.674758 3.410847 40 H 3.775257 4.030217 2.685700 4.588588 2.155879 41 H 4.886239 7.105684 6.225010 9.615296 6.822668 42 H 7.647144 10.062389 9.607158 13.807111 10.566039 43 H 6.520506 8.799205 8.661343 13.552868 9.846830 44 H 3.396657 5.155441 5.025363 9.867552 6.138792 45 H 2.610210 3.963600 3.583369 8.124629 4.513897 46 H 2.760260 4.793390 4.177419 8.545331 5.068114 47 H 2.703627 4.521363 4.425666 9.459052 5.611273 48 H 3.437738 5.722936 5.403041 10.210104 6.515949 21 22 23 24 25 21 C 0.000000 22 C 1.385766 0.000000 23 C 2.410711 1.404165 0.000000 24 C 2.797972 2.436205 1.403089 0.000000 25 C 2.422113 2.795561 2.409018 1.386345 0.000000 26 C 7.982590 9.011486 8.951480 7.847860 6.649986 27 C 8.624515 9.514126 9.251453 8.035773 6.970949 28 C 10.010285 10.896947 10.606127 9.367391 8.330560 29 C 10.790602 11.778786 11.613020 10.426147 9.305068 30 C 10.291900 11.384558 11.383214 10.288711 9.072870 31 C 8.940191 10.060167 10.123962 9.082869 7.831473 32 H 8.005075 8.447803 8.168379 7.408794 6.909736 33 H 9.108196 10.068648 10.116365 9.214322 8.161489 34 H 5.017470 5.912585 5.765672 4.668631 3.477003 35 H 6.795309 8.061847 8.381347 7.527365 6.155044 36 H 2.938812 4.260357 5.276852 5.292341 4.292039 37 H 1.085070 2.134318 3.390121 3.882857 3.410260 38 H 2.147850 1.084993 2.163453 3.418850 3.880528 39 H 3.883209 3.419270 2.162699 1.085252 2.149687 40 H 3.404152 3.880088 3.393457 2.142617 1.084575 41 H 8.160936 8.933874 8.540692 7.275342 6.315027 42 H 11.867854 12.843185 12.646672 11.439002 10.341987 43 H 11.036787 12.182560 12.262602 11.211511 9.961539 44 H 7.090863 8.244623 8.556005 7.793194 6.564754 45 H 5.431280 6.524694 6.826138 6.128730 4.952759 46 H 6.430817 7.415185 7.281601 6.120546 4.890255 47 H 6.820869 7.976775 8.116052 7.141441 5.826022 48 H 7.828735 8.925752 8.908389 7.789488 6.510672 26 27 28 29 30 26 C 0.000000 27 C 1.395307 0.000000 28 C 2.409306 1.387284 0.000000 29 C 2.828840 2.432354 1.387842 0.000000 30 C 2.446030 2.789359 2.384493 1.391687 0.000000 31 C 1.396642 2.382365 2.725614 2.397929 1.386893 32 H 5.501459 5.400208 6.169521 6.956764 7.038467 33 H 3.021454 3.504496 3.870084 3.851063 3.408509 34 H 3.189926 3.615131 5.001390 5.879543 5.629416 35 H 2.776289 4.068127 5.031039 5.083497 4.117249 36 H 7.291233 8.295246 9.592949 10.037313 9.229911 37 H 8.294220 9.079007 10.454034 11.121883 10.498209 38 H 9.989117 10.535506 11.920579 12.774965 12.336727 39 H 8.067199 8.067876 9.341029 10.490882 10.496769 40 H 5.837416 6.045582 7.380870 8.399903 8.255895 41 H 2.148895 1.083047 2.148270 3.407493 3.872297 42 H 3.913448 3.410207 2.152025 1.084774 2.164218 43 H 3.414524 3.873633 3.382114 2.164104 1.084757 44 H 2.748920 3.987222 4.918534 4.973901 4.046135 45 H 3.452929 4.463185 5.682098 6.110185 5.418195 46 H 3.300955 3.661331 4.741845 5.428685 5.188556 47 H 3.981667 4.734394 5.647694 5.946814 5.361738 48 H 2.627382 3.196165 3.934695 4.217445 3.793238 31 32 33 34 35 31 C 0.000000 32 H 6.360701 0.000000 33 H 2.958302 4.167352 0.000000 34 H 4.423541 5.022230 4.947727 0.000000 35 H 2.832693 7.092647 4.692464 3.462466 0.000000 36 H 7.862251 8.837599 8.570078 5.151024 5.217111 37 H 9.120635 8.464723 9.290951 5.542039 6.812296 38 H 10.996222 9.201504 10.911544 6.931562 8.931620 39 H 9.371691 7.457798 9.486288 4.976065 8.064123 40 H 7.074528 6.549891 7.574321 2.725358 5.614100 41 H 3.371756 5.051000 4.096910 3.184858 4.551682 42 H 3.391778 7.711960 4.613647 6.935939 6.092867 43 H 2.139023 7.844676 3.932500 6.549481 4.585588 44 H 2.812814 5.168701 2.685394 3.641337 2.539236 45 H 4.101498 4.620794 3.791468 2.553031 3.034582 46 H 4.202780 7.370905 6.147478 2.677658 3.062697 47 H 4.369760 8.561194 6.707404 3.894247 2.505955 48 H 2.991324 7.773341 5.560537 3.753572 2.479324 36 37 38 39 40 36 H 0.000000 37 H 2.324350 0.000000 38 H 4.723527 2.458631 0.000000 39 H 6.305429 4.968077 4.315118 0.000000 40 H 4.760679 4.307202 4.965070 2.473382 0.000000 41 H 8.181264 8.725612 9.975473 7.206859 5.349609 42 H 11.104476 12.206075 13.844506 11.460393 9.416468 43 H 9.754218 11.161323 13.105177 11.470248 9.183099 44 H 6.045293 7.099730 9.047259 8.312440 6.135671 45 H 4.862045 5.526233 7.334051 6.706264 4.662887 46 H 5.807353 6.871370 8.443478 6.343247 4.002443 47 H 5.417993 7.013027 8.912228 7.551572 5.152370 48 H 6.725709 8.117272 9.919554 8.046534 5.663238 41 42 43 44 45 41 H 0.000000 42 H 4.294357 0.000000 43 H 4.956659 2.519875 0.000000 44 H 4.476284 5.970237 4.526529 0.000000 45 H 4.539392 7.165772 6.074722 1.769509 0.000000 46 H 3.525921 6.387900 6.016057 4.765420 4.446580 47 H 4.925654 6.865238 5.929282 4.890280 4.865313 48 H 3.584401 5.120922 4.480464 4.382274 4.746007 46 47 48 46 H 0.000000 47 H 1.775414 0.000000 48 H 1.775821 1.772029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308144 0.0733073 0.0659001 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.2882085368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3130.2339093297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.038276 0.000175 -0.004632 Rot= 0.999999 -0.000345 -0.000577 0.001059 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2263 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2402 74. Error on total polarization charges = 0.01052 SCF Done: E(RAPFD) = -1794.26356311 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000543008 0.001062220 -0.000336806 2 9 -0.001014120 0.000620735 0.000468345 3 9 -0.001794670 0.000522162 0.000801946 4 8 -0.003212492 0.000451769 0.000751828 5 7 -0.000013560 -0.001610408 0.001688323 6 7 -0.000442293 -0.001464732 0.000916859 7 7 -0.001736305 -0.000164299 -0.000709799 8 7 -0.000355913 0.001285186 0.000391470 9 7 -0.000876835 0.000714883 -0.000925505 10 6 -0.002471877 0.000253571 -0.001390924 11 6 0.002982925 0.001908086 0.000233430 12 6 0.001904380 -0.000256756 -0.000435143 13 6 0.000817522 0.000014569 0.000517912 14 6 0.000929484 -0.000088077 0.000378795 15 6 -0.000072081 -0.000349032 0.000328520 16 6 0.000671139 -0.000544941 -0.000845237 17 6 -0.000020276 -0.000338511 -0.000060731 18 6 0.000577992 -0.000033583 -0.000200212 19 6 0.001373390 -0.001253839 0.001678600 20 6 0.000533740 -0.000114527 0.000204559 21 6 0.000642422 -0.000426276 -0.001092700 22 6 0.000464163 -0.000084446 -0.001292838 23 6 0.000068831 0.000149715 -0.000022479 24 6 -0.001297092 0.000459153 0.000937913 25 6 -0.000894867 0.000253016 0.000280798 26 6 0.000282031 -0.000093784 -0.000763272 27 6 -0.000309556 -0.000022843 0.000369313 28 6 0.001720662 -0.000346009 -0.000957972 29 6 0.000125914 -0.000167374 -0.000039326 30 6 0.000060227 -0.000141158 0.000279759 31 6 0.000983605 0.000167496 -0.000396865 32 1 -0.000321629 -0.000046958 -0.000176897 33 1 0.000202380 0.000021729 -0.000505694 34 1 0.001457916 -0.000666379 -0.001000505 35 1 -0.000271271 0.000374313 -0.000083873 36 1 0.000162491 -0.000129868 -0.000127491 37 1 -0.000204728 0.000293317 -0.000178078 38 1 0.000482914 -0.000200367 0.000081925 39 1 0.000075225 -0.000004670 0.000433211 40 1 -0.000348860 0.000387587 -0.000175396 41 1 -0.000011241 0.000221822 0.000220234 42 1 0.000225470 -0.000106886 0.000119406 43 1 -0.000189543 0.000012387 0.000130340 44 1 -0.000448844 0.000358953 -0.000695286 45 1 0.000033811 -0.000496753 0.000879426 46 1 0.000189567 0.000275605 0.000046082 47 1 -0.000186338 -0.000448104 0.000033648 48 1 0.000069196 -0.000207693 0.000240388 ------------------------------------------------------------------- Cartesian Forces: Max 0.003212492 RMS 0.000796460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003301134 RMS 0.000624791 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.54D-04 DEPred=-4.32D-04 R= 3.57D-01 Trust test= 3.57D-01 RLast= 2.76D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00509 0.00636 0.00821 Eigenvalues --- 0.01138 0.01204 0.01297 0.01495 0.01658 Eigenvalues --- 0.01702 0.01723 0.01759 0.01802 0.01898 Eigenvalues --- 0.02015 0.02066 0.02083 0.02127 0.02135 Eigenvalues --- 0.02168 0.02170 0.02176 0.02182 0.02199 Eigenvalues --- 0.02204 0.02209 0.02217 0.02226 0.02231 Eigenvalues --- 0.02242 0.02247 0.02276 0.02350 0.02390 Eigenvalues --- 0.02472 0.02526 0.02558 0.04350 0.04550 Eigenvalues --- 0.04966 0.05389 0.05563 0.05595 0.05633 Eigenvalues --- 0.05905 0.06711 0.07481 0.09427 0.12427 Eigenvalues --- 0.15419 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16351 0.16412 Eigenvalues --- 0.17517 0.19003 0.20846 0.21843 0.22042 Eigenvalues --- 0.22343 0.22635 0.23233 0.23497 0.23722 Eigenvalues --- 0.23727 0.24315 0.24617 0.24927 0.24984 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25111 Eigenvalues --- 0.26328 0.27351 0.28642 0.29177 0.29833 Eigenvalues --- 0.30557 0.31506 0.33309 0.34359 0.34442 Eigenvalues --- 0.34460 0.34581 0.34693 0.34801 0.35283 Eigenvalues --- 0.35357 0.35362 0.35392 0.35423 0.35440 Eigenvalues --- 0.35634 0.35866 0.35889 0.35950 0.36117 Eigenvalues --- 0.38212 0.40862 0.41365 0.41757 0.42343 Eigenvalues --- 0.42819 0.43043 0.44675 0.45354 0.46279 Eigenvalues --- 0.46564 0.46742 0.46848 0.46889 0.47541 Eigenvalues --- 0.47748 0.47887 0.48210 0.49579 0.52137 Eigenvalues --- 0.52623 0.53537 0.54320 0.55953 0.59592 Eigenvalues --- 0.63338 0.64096 1.26156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.95768347D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39532 0.28340 0.24558 0.07570 Iteration 1 RMS(Cart)= 0.05898436 RMS(Int)= 0.00031183 Iteration 2 RMS(Cart)= 0.00096688 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00006 0.00277 -0.00108 0.00169 3.28040 R2 3.23835 0.00061 0.00129 0.00051 0.00180 3.24015 R3 2.55861 0.00124 0.00202 0.00032 0.00234 2.56094 R4 2.54949 -0.00202 -0.00410 -0.00018 -0.00428 2.54521 R5 2.66039 -0.00136 -0.00387 0.00003 -0.00383 2.65656 R6 1.85318 -0.00089 -0.00355 0.00048 -0.00307 1.85012 R7 2.55134 -0.00149 -0.00001 -0.00137 -0.00138 2.54995 R8 2.53741 0.00175 0.00232 0.00094 0.00325 2.54066 R9 2.73183 -0.00210 -0.00387 -0.00074 -0.00461 2.72722 R10 2.49757 -0.00013 -0.00029 -0.00005 -0.00034 2.49722 R11 2.56753 -0.00032 -0.00034 -0.00022 -0.00056 2.56697 R12 2.50368 -0.00330 -0.00288 -0.00174 -0.00462 2.49906 R13 2.46607 -0.00080 -0.00154 0.00004 -0.00150 2.46457 R14 2.60198 -0.00078 -0.00062 -0.00040 -0.00102 2.60097 R15 2.19969 -0.00145 -0.00066 -0.00027 -0.00093 2.19876 R16 2.04479 -0.00037 -0.00023 -0.00049 -0.00071 2.04408 R17 2.04150 0.00024 0.00036 0.00010 0.00046 2.04196 R18 2.93977 -0.00133 -0.00058 -0.00104 -0.00162 2.93815 R19 2.05889 0.00073 0.00077 0.00071 0.00148 2.06037 R20 2.05993 0.00097 0.00096 0.00040 0.00136 2.06129 R21 2.95676 -0.00156 -0.00189 -0.00035 -0.00224 2.95452 R22 2.87255 -0.00002 0.00097 -0.00102 -0.00005 2.87250 R23 2.89693 0.00017 -0.00017 0.00027 0.00009 2.89702 R24 2.84181 -0.00168 -0.00174 -0.00100 -0.00274 2.83907 R25 2.06426 0.00045 0.00073 0.00019 0.00092 2.06518 R26 2.06469 -0.00000 -0.00021 -0.00007 -0.00027 2.06442 R27 2.06448 0.00040 0.00030 0.00041 0.00071 2.06519 R28 2.06595 -0.00029 -0.00000 -0.00024 -0.00024 2.06570 R29 2.59149 0.00020 0.00011 0.00009 0.00020 2.59170 R30 2.04330 -0.00016 -0.00014 -0.00020 -0.00034 2.04296 R31 2.77182 -0.00010 -0.00010 0.00011 0.00001 2.77183 R32 2.69799 0.00101 0.00097 0.00075 0.00171 2.69971 R33 2.65398 -0.00116 -0.00098 -0.00078 -0.00177 2.65221 R34 2.65405 -0.00153 -0.00104 -0.00109 -0.00214 2.65192 R35 2.61872 0.00033 -0.00020 0.00040 0.00020 2.61892 R36 2.05048 0.00021 0.00042 0.00012 0.00054 2.05102 R37 2.65349 -0.00120 -0.00064 -0.00101 -0.00165 2.65184 R38 2.05034 0.00001 0.00021 -0.00007 0.00014 2.05048 R39 2.65145 -0.00084 -0.00072 -0.00061 -0.00133 2.65013 R40 2.61981 0.00049 -0.00009 0.00051 0.00042 2.62023 R41 2.05083 -0.00010 0.00013 -0.00019 -0.00006 2.05077 R42 2.04955 0.00013 0.00015 0.00002 0.00017 2.04972 R43 2.63675 -0.00057 -0.00012 -0.00060 -0.00072 2.63602 R44 2.63927 0.00013 -0.00022 0.00024 0.00003 2.63930 R45 2.62159 -0.00004 0.00053 -0.00030 0.00023 2.62182 R46 2.04666 -0.00004 -0.00010 0.00005 -0.00004 2.04662 R47 2.62264 -0.00031 0.00042 -0.00039 0.00003 2.62267 R48 2.62991 0.00025 -0.00011 0.00029 0.00018 2.63008 R49 2.04993 -0.00011 0.00000 -0.00014 -0.00014 2.04978 R50 2.62085 -0.00033 -0.00031 -0.00016 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-0.00008 -0.00010 D98 -3.13039 -0.00006 -0.00147 -0.00043 -0.00190 -3.13229 D99 3.13625 0.00003 0.00061 0.00046 0.00107 3.13732 D100 0.00587 -0.00003 -0.00078 0.00004 -0.00074 0.00513 D101 -3.10508 0.00004 0.00137 0.00163 0.00300 -3.10209 D102 0.03484 -0.00001 -0.00170 0.00157 -0.00013 0.03471 D103 0.00589 -0.00016 -0.00203 -0.00248 -0.00450 0.00138 D104 -3.13738 -0.00021 -0.00509 -0.00254 -0.00763 3.13818 D105 -0.02570 0.00001 -0.00281 0.00116 -0.00165 -0.02735 D106 3.10403 -0.00006 -0.00208 -0.00140 -0.00348 3.10055 D107 -3.13603 0.00024 0.00067 0.00540 0.00607 -3.12996 D108 -0.00630 0.00017 0.00140 0.00284 0.00424 -0.00206 D109 3.13658 0.00008 0.00135 0.00106 0.00240 3.13898 D110 -0.00182 0.00005 0.00145 0.00046 0.00191 0.00009 D111 -0.00333 0.00013 0.00444 0.00112 0.00556 0.00222 D112 3.14146 0.00010 0.00454 0.00052 0.00506 -3.13667 D113 -3.14061 0.00004 -0.00001 0.00076 0.00075 -3.13986 D114 0.00254 -0.00005 -0.00086 -0.00068 -0.00154 0.00100 D115 -0.00223 0.00007 -0.00011 0.00136 0.00125 -0.00098 D116 3.14092 -0.00002 -0.00097 -0.00008 -0.00104 3.13988 D117 0.00195 -0.00007 -0.00056 -0.00105 -0.00161 0.00034 D118 -3.14076 -0.00009 -0.00002 -0.00196 -0.00198 3.14045 D119 -3.14121 0.00002 0.00031 0.00040 0.00071 -3.14050 D120 -0.00074 0.00000 0.00084 -0.00050 0.00034 -0.00040 D121 3.13229 -0.00012 0.00062 -0.00360 -0.00297 3.12931 D122 0.00239 -0.00006 -0.00011 -0.00108 -0.00118 0.00121 D123 -0.00821 -0.00010 0.00010 -0.00271 -0.00261 -0.01082 D124 -3.13811 -0.00004 -0.00063 -0.00019 -0.00082 -3.13893 Item Value Threshold Converged? Maximum Force 0.003301 0.000002 NO RMS Force 0.000625 0.000001 NO Maximum Displacement 0.261067 0.000006 NO RMS Displacement 0.059173 0.000004 NO Predicted change in Energy=-2.503868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003088 7.953021 6.695084 2 9 0 -2.008562 10.815036 2.836479 3 9 0 2.447242 9.473960 0.040841 4 8 0 1.049831 8.390381 4.497194 5 7 0 1.091891 11.150851 5.097883 6 7 0 2.110736 10.863667 5.934722 7 7 0 2.725276 12.460719 4.453603 8 7 0 -0.527562 7.363509 6.477850 9 7 0 3.824929 4.303609 11.927012 10 6 0 3.062476 11.676108 5.509957 11 6 0 1.476262 12.094100 4.220325 12 6 0 -0.139903 10.400340 5.144768 13 6 0 -0.084796 9.165797 4.201222 14 6 0 -1.389716 8.321620 4.371430 15 6 0 -1.387239 7.104556 3.439251 16 6 0 -1.519703 7.867235 5.797529 17 6 0 -2.209581 7.266571 8.051195 18 6 0 -0.890812 7.025761 7.761742 19 6 0 3.021704 4.767071 11.224275 20 6 0 0.110852 6.450003 8.665425 21 6 0 -0.098537 6.410893 10.052656 22 6 0 0.850831 5.856289 10.896314 23 6 0 2.037823 5.335702 10.358479 24 6 0 2.263084 5.376055 8.974890 25 6 0 1.303928 5.929849 8.140684 26 6 0 0.058601 9.646920 2.766459 27 6 0 1.193887 9.321052 2.024333 28 6 0 1.338777 9.803160 0.731480 29 6 0 0.385758 10.612459 0.129036 30 6 0 -0.752148 10.943952 0.858651 31 6 0 -0.895043 10.460311 2.150335 32 1 0 4.033457 11.707605 5.985602 33 1 0 0.821462 12.481903 3.453221 34 1 0 0.854268 7.939799 5.344099 35 1 0 -2.244091 8.959419 4.131504 36 1 0 -2.751150 7.061714 8.964153 37 1 0 -1.002242 6.832628 10.480966 38 1 0 0.684751 5.831420 11.968307 39 1 0 3.182131 4.971723 8.563098 40 1 0 1.469148 5.955822 7.068989 41 1 0 1.960138 8.695183 2.464886 42 1 0 0.533007 10.972652 -0.883462 43 1 0 -1.529241 11.573874 0.438836 44 1 0 -0.968370 11.057290 4.878660 45 1 0 -0.271417 10.072653 6.176825 46 1 0 -0.511924 6.481412 3.636607 47 1 0 -2.287257 6.503883 3.592500 48 1 0 -1.359225 7.423475 2.394062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906021 0.000000 3 F 8.734890 5.428468 0.000000 4 O 4.631216 4.241544 4.794369 0.000000 5 N 5.435624 3.852211 5.497510 2.825383 0.000000 6 N 5.933060 5.154619 6.064846 3.051090 1.349378 7 N 7.626122 5.266174 5.335776 4.401894 2.190616 8 N 2.554005 5.231251 7.398550 2.732331 4.344064 9 N 9.344148 12.612141 13.035015 8.922167 10.049439 10 C 7.215051 5.796927 5.927832 3.984021 2.080602 11 C 6.583125 3.961695 5.027526 3.738453 1.344458 12 C 4.073165 2.998676 5.796686 2.423789 1.443184 13 C 4.025742 2.878088 4.880056 1.405791 2.475688 14 C 2.852754 2.992685 5.899503 2.443754 3.832839 15 C 3.732466 3.810124 5.645044 2.951593 5.026893 16 C 1.735913 4.206701 7.173401 2.926954 4.253476 17 C 1.714615 6.310727 9.524932 4.951529 5.891468 18 C 2.541511 6.313967 8.760628 4.035537 5.295623 19 C 8.183029 11.499416 12.147181 7.891152 9.055910 20 C 3.979689 7.584329 9.433265 4.692643 5.982287 21 C 4.699773 8.667058 10.774962 6.008351 6.959461 22 C 6.074480 9.885658 11.553240 6.885489 7.855717 23 C 6.758817 10.147750 11.124139 6.682953 7.898393 24 C 6.290535 9.247139 9.830767 5.532442 7.053450 25 C 4.973266 7.935505 8.914894 4.403840 6.046690 26 C 5.260924 2.375408 3.628293 2.357301 2.960580 27 C 6.426664 3.625913 2.351281 2.646118 3.578446 28 C 7.605221 4.081617 1.346866 4.032374 4.576320 29 C 7.853016 3.619952 2.356624 4.945647 5.047566 30 C 6.933711 2.346700 3.614663 4.796546 4.627567 31 C 5.602240 1.355193 4.073540 3.684412 3.621159 32 H 8.007073 6.871655 6.545641 4.703334 3.122632 33 H 6.756303 3.341834 4.830654 4.228780 2.133013 34 H 4.087117 4.769795 5.745934 0.979039 3.229232 35 H 2.856721 2.275055 6.245549 3.362656 4.106706 36 H 2.450832 7.224074 10.605079 6.013862 6.814546 37 H 4.426236 8.678159 11.308041 6.514839 7.211798 38 H 6.775561 10.746192 12.595194 7.905637 8.698554 39 H 7.115795 9.689260 9.666388 5.724116 7.386368 40 H 4.912179 7.322607 7.920153 3.566095 5.569193 41 H 6.563459 4.514692 2.592249 2.247629 3.703624 42 H 8.891371 4.508034 2.600905 5.990549 6.010041 43 H 7.377225 2.560132 4.514472 5.766846 5.362462 44 H 4.132306 2.304602 6.130076 3.366164 2.074003 45 H 3.496206 3.837540 6.737940 2.719723 2.045784 46 H 4.210203 4.654076 5.535480 2.612250 5.148903 47 H 3.498348 4.385804 6.622018 3.938719 5.939623 48 H 4.634814 3.481388 4.922533 3.340902 5.216508 6 7 8 9 10 6 N 0.000000 7 N 2.263172 0.000000 8 N 4.416640 6.376526 0.000000 9 N 9.048777 11.117532 7.615808 0.000000 10 C 1.321474 1.358382 5.694181 9.803758 0.000000 11 C 2.203561 1.322447 5.611614 11.207186 2.086611 12 C 2.429831 3.596126 3.339121 9.944288 3.466436 13 C 3.272330 4.337824 2.937230 9.930491 4.233174 14 C 4.599897 5.837127 2.469472 10.021166 5.689538 15 C 5.709127 6.828630 3.168467 10.346694 6.707226 16 C 4.709301 6.397350 1.304193 8.878912 5.965448 17 C 6.006971 8.017148 2.305211 7.759924 7.327788 18 C 5.203539 7.318377 1.376373 6.855494 6.505747 19 C 8.122667 10.252906 6.470496 1.163533 8.966040 20 C 5.562077 7.791236 2.455107 5.388815 6.780946 21 C 6.454880 8.713422 3.724349 4.831919 7.638757 22 C 7.160907 9.414912 4.867700 3.509760 8.232527 23 C 7.080490 9.279333 5.074690 2.592154 8.047287 24 C 6.275327 8.417133 4.239444 3.507780 7.234325 25 C 5.464409 7.633286 2.859152 4.830775 6.559932 26 C 3.966059 4.227894 4.396814 11.253974 4.546169 27 C 4.302489 4.254882 5.160346 11.408776 4.602987 28 C 5.366034 4.779038 6.515819 12.718725 5.414141 29 C 6.061736 5.252741 7.190081 13.813824 6.103317 30 C 5.828298 5.226543 6.666739 13.694978 6.059873 31 C 4.849638 4.734279 5.334098 12.480646 5.331715 32 H 2.100399 2.150706 6.317940 9.495420 1.081681 33 H 3.230907 2.150749 6.096409 12.153619 3.146683 34 H 3.236750 4.973165 1.878019 8.085880 4.343235 35 H 5.083529 6.087484 3.316435 10.921516 6.118838 36 H 6.875335 8.915468 3.349198 7.722079 8.186717 37 H 6.827023 9.049802 4.065968 5.638135 8.043143 38 H 7.985055 10.226541 5.827703 3.492368 9.029077 39 H 6.539973 8.554632 4.881672 3.489339 7.367819 40 H 5.077907 7.122625 2.513539 5.646229 6.139295 41 H 4.094480 4.326626 4.905700 10.596943 4.401536 42 H 6.999195 5.958578 8.266778 14.812870 6.911503 43 H 6.630128 5.916568 7.429686 14.611711 6.841827 44 H 3.260928 3.974080 4.049165 10.875072 4.126644 45 H 2.521700 4.201491 2.737825 9.117377 3.759072 46 H 5.600343 6.848289 2.975064 9.606349 6.578042 47 H 6.620881 7.832680 3.487224 10.567124 7.684282 48 H 6.034222 6.804315 4.168044 11.290977 6.880780 11 12 13 14 15 11 C 0.000000 12 C 2.517023 0.000000 13 C 3.318466 1.554803 0.000000 14 C 4.740070 2.545812 1.563465 0.000000 15 C 5.805623 3.914950 2.554540 1.533039 0.000000 16 C 5.415696 2.957460 2.508669 1.502372 2.482076 17 C 7.180949 4.748831 4.789996 3.914841 4.687485 18 C 6.620629 4.335920 4.231633 3.663656 4.351618 19 C 10.253246 8.870732 8.849995 8.891397 9.247119 20 C 7.312940 5.297459 5.229046 4.918643 5.475912 21 C 8.294270 6.324933 6.467532 6.131424 6.773407 22 C 9.158072 7.396637 7.526785 7.326119 7.885107 23 C 9.147034 7.587874 7.555591 7.517213 7.920581 24 C 8.267836 6.759262 6.531661 6.573519 6.852436 25 C 7.307318 5.571845 5.283870 5.213786 5.543084 26 C 3.179965 2.502679 1.520061 2.535739 3.001120 27 C 3.548508 3.561035 2.529422 3.630803 3.684706 28 C 4.176044 4.692572 3.804195 4.784231 4.695281 29 C 4.485878 5.047660 4.347062 5.137913 5.138719 30 C 4.193984 4.363617 3.844473 4.429755 4.669454 31 C 3.546436 3.088763 2.557030 3.122812 3.628313 32 H 3.131266 4.453412 5.157984 6.594031 7.553536 33 H 1.080556 2.849291 3.518148 4.800039 5.813297 34 H 4.348328 2.661272 1.921218 2.475346 3.057847 35 H 4.865710 2.744187 2.170255 1.092844 2.157297 36 H 8.105542 5.705501 5.849968 4.953178 5.690925 37 H 8.545273 6.476667 6.761699 6.300291 7.057472 38 H 9.993942 8.253228 8.487514 8.259362 8.868980 39 H 8.514571 7.224318 6.876702 7.049374 7.189014 40 H 6.767081 5.103471 4.576327 4.587693 4.759572 41 H 3.855948 3.807821 2.723618 3.872464 3.832026 42 H 5.309992 6.092610 5.431428 6.191826 6.110267 43 H 4.858327 5.045120 4.694764 5.105088 5.384930 44 H 2.735801 1.090300 2.194851 2.814019 4.227465 45 H 3.311876 1.090787 2.181793 2.752482 4.189149 46 H 5.982965 4.215560 2.776176 2.167221 1.092444 47 H 6.768216 4.712010 3.508157 2.171746 1.092851 48 H 5.761073 4.232595 2.815260 2.171999 1.093122 16 17 18 19 20 16 C 0.000000 17 C 2.432229 0.000000 18 C 2.227490 1.371467 0.000000 19 C 7.725604 6.609257 5.691976 0.000000 20 C 3.590554 2.535443 1.466789 4.225285 0.000000 21 C 4.716646 3.032250 2.500810 3.716280 1.403489 22 C 5.971678 4.410183 3.771807 2.450845 2.424238 23 C 6.314025 5.205022 4.263361 1.428623 2.796662 24 C 5.532728 4.942873 3.760362 2.450734 2.425126 25 C 4.149305 3.760263 2.482238 3.716361 1.403334 26 C 3.853013 6.224077 5.720552 10.204291 6.709755 27 C 4.869719 7.219940 6.521671 10.426821 7.315736 28 C 6.130544 8.520760 7.880965 11.759813 8.700515 29 C 6.580186 8.982836 8.529492 12.814878 9.501134 30 C 5.869229 8.208528 7.938773 12.642863 9.049092 31 C 4.518436 6.837260 6.579060 11.405712 7.716268 32 H 6.754361 7.935047 7.023017 8.754334 7.085948 33 H 5.680845 7.584740 7.159939 11.169108 8.003490 34 H 2.417975 4.143522 3.118617 7.024276 3.715289 35 H 2.119727 4.269766 4.330014 9.778127 5.692044 36 H 3.491824 1.081090 2.215387 6.610550 2.941850 37 H 4.824185 2.747683 2.728350 4.583794 2.163693 38 H 6.861680 5.077458 4.648015 2.673531 3.408964 39 H 6.175727 5.882085 4.631426 2.673852 3.410064 40 H 3.768731 4.026889 2.682180 4.592381 2.153554 41 H 4.888896 7.115781 6.242722 9.658358 6.848896 42 H 7.648063 10.054099 9.609618 13.831129 10.574205 43 H 6.515740 8.772898 8.643951 13.541395 9.829585 44 H 3.365225 5.096580 4.956955 9.785416 6.060644 45 H 2.562411 3.891508 3.489865 8.029358 4.411672 46 H 2.757845 4.794486 4.178111 8.543898 5.067332 47 H 2.703705 4.524123 4.427753 9.457567 5.611453 48 H 3.436025 5.722838 5.402738 10.208902 6.514505 21 22 23 24 25 21 C 0.000000 22 C 1.385872 0.000000 23 C 2.411140 1.403292 0.000000 24 C 2.794587 2.432478 1.402387 0.000000 25 C 2.419494 2.793601 2.410442 1.386567 0.000000 26 C 7.974035 9.005057 8.952245 7.851411 6.652048 27 C 8.636744 9.530704 9.276488 8.063277 6.994434 28 C 10.022858 10.915115 10.636069 9.402522 8.360626 29 C 10.787304 11.780141 11.628198 10.449566 9.325040 30 C 10.271590 11.366993 11.379066 10.294001 9.077262 31 C 8.915093 10.036794 10.111229 9.077333 7.825908 32 H 7.852991 8.275391 7.981589 7.222091 6.743677 33 H 9.014217 9.964901 10.011509 9.113736 8.070595 34 H 5.041419 5.930271 5.772879 4.662638 3.473180 35 H 6.794000 8.060435 8.381010 7.524195 6.151443 36 H 2.940198 4.261521 5.278023 5.290000 4.289858 37 H 1.085354 2.135329 3.390838 3.879719 3.407396 38 H 2.149197 1.085067 2.160575 3.414533 3.878630 39 H 3.879791 3.414867 2.159934 1.085222 2.150369 40 H 3.401029 3.878226 3.395392 2.144511 1.084667 41 H 8.187209 8.965426 8.579101 7.313587 6.347627 42 H 11.866219 12.846840 12.665737 11.467439 10.366262 43 H 11.005855 12.153780 12.249003 11.209769 9.959937 44 H 7.008270 8.159170 8.473617 7.713484 6.488050 45 H 5.334833 6.427343 6.727371 6.025852 4.847812 46 H 6.429739 7.412909 7.279933 6.117169 4.887561 47 H 6.821493 7.975755 8.114767 7.137767 5.823410 48 H 7.827434 8.923492 8.906777 7.785908 6.507455 26 27 28 29 30 26 C 0.000000 27 C 1.394924 0.000000 28 C 2.409233 1.387405 0.000000 29 C 2.827595 2.431657 1.387858 0.000000 30 C 2.445269 2.789206 2.385277 1.391781 0.000000 31 C 1.396657 2.382733 2.726711 2.397759 1.386642 32 H 5.514416 5.426826 6.204354 6.986015 7.054843 33 H 3.015084 3.488753 3.853719 3.838602 3.401961 34 H 3.192424 3.611654 4.998311 5.878732 5.632473 35 H 2.763764 4.048535 5.010889 5.066398 4.108020 36 H 7.279382 8.296326 9.592703 10.025331 9.206896 37 H 8.280051 9.084595 10.457386 11.107480 10.466828 38 H 9.981188 10.550799 11.936028 12.771690 12.313697 39 H 8.075576 8.100939 9.384827 10.524780 10.512115 40 H 5.841713 6.070345 7.415054 8.427393 8.269455 41 H 2.147695 1.083023 2.149046 3.407464 3.872137 42 H 3.912102 3.408785 2.150584 1.084699 2.165041 43 H 3.413536 3.873556 3.383282 2.165067 1.084860 44 H 2.739564 3.979580 4.908653 4.958877 4.027415 45 H 3.452645 4.467125 5.684816 6.107292 5.410475 46 H 3.332130 3.684124 4.785276 5.493126 5.262035 47 H 4.008001 4.744886 5.676160 6.001748 5.435503 48 H 2.663197 3.202480 3.963117 4.283098 3.888417 31 32 33 34 35 31 C 0.000000 32 H 6.368291 0.000000 33 H 2.954783 4.162859 0.000000 34 H 4.428678 4.971431 4.920082 0.000000 35 H 2.828009 7.099141 4.718641 3.479919 0.000000 36 H 7.837327 8.745682 8.515420 5.184097 5.216597 37 H 9.086858 8.326582 9.199425 5.573138 6.810367 38 H 10.968817 9.029737 10.805291 6.953714 8.931852 39 H 9.373978 7.262255 9.385436 4.958868 8.061304 40 H 7.076226 6.390025 7.488859 2.699905 5.607009 41 H 3.371450 5.076295 4.075860 3.175440 4.530229 42 H 3.392012 7.744504 4.600854 6.934256 6.075793 43 H 2.138098 7.856723 3.928975 6.553566 4.580632 44 H 2.793836 5.163962 2.695348 3.641070 2.566469 45 H 4.092897 4.608858 3.796958 2.551404 3.051896 46 H 4.264671 7.313778 6.149589 2.628479 3.063633 47 H 4.435247 8.529776 6.739455 3.872871 2.514368 48 H 3.081759 7.767493 5.609360 3.724092 2.482100 36 37 38 39 40 36 H 0.000000 37 H 2.326345 0.000000 38 H 4.726942 2.461818 0.000000 39 H 6.303391 4.964893 4.309459 0.000000 40 H 4.756633 4.303271 4.963273 2.476918 0.000000 41 H 8.191760 8.746562 10.007136 7.248835 5.379864 42 H 11.093089 12.192088 13.842805 11.500717 9.449148 43 H 9.722843 11.117622 13.069287 11.479942 9.193029 44 H 5.986166 7.016748 8.961340 8.236253 6.063333 45 H 4.794166 5.436681 7.241794 6.606116 4.557831 46 H 5.808066 6.870882 8.442260 6.339993 3.997766 47 H 5.420427 7.015005 8.912866 7.547752 5.147516 48 H 6.725655 8.116314 9.918602 8.043134 5.657618 41 42 43 44 45 41 H 0.000000 42 H 4.293599 0.000000 43 H 4.956562 2.522460 0.000000 44 H 4.470125 5.955111 4.504828 0.000000 45 H 4.544860 7.162733 6.063028 1.772142 0.000000 46 H 3.519205 6.457099 6.098676 4.763370 4.405401 47 H 4.910568 6.925172 6.018720 4.911943 4.845458 48 H 3.555338 5.188387 4.591038 4.419345 4.744552 46 47 48 46 H 0.000000 47 H 1.776023 0.000000 48 H 1.774632 1.772892 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327465 0.0738345 0.0660880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4089083056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.3545213355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.003020 0.001080 0.003265 Rot= 1.000000 0.000164 -0.000108 -0.000117 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1321 703. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2787 2668. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26381735 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018669 -0.000042084 -0.000164346 2 9 -0.000358592 -0.000102404 0.000082495 3 9 -0.000317378 0.000106127 0.000140977 4 8 -0.000718606 -0.000128985 0.000492888 5 7 -0.000353561 -0.000724523 0.000123923 6 7 -0.000029361 0.000137272 -0.000227819 7 7 -0.000318377 -0.000315300 0.000144757 8 7 0.000091216 0.000060344 -0.000274916 9 7 -0.000336265 0.000151277 -0.000148124 10 6 0.000244275 0.000174747 -0.000042819 11 6 0.000120485 0.000406452 0.000187913 12 6 0.000349006 0.000028433 -0.000002999 13 6 0.000050229 0.000060040 0.000258364 14 6 0.000557047 0.000139850 0.000066782 15 6 0.000009642 -0.000009675 0.000078468 16 6 -0.000143600 0.000058980 0.000006297 17 6 0.000047598 0.000116473 0.000133633 18 6 0.000127010 -0.000118129 -0.000124973 19 6 0.000567339 -0.000253246 0.000214020 20 6 0.000115218 -0.000045482 0.000045287 21 6 0.000141746 -0.000097731 -0.000230294 22 6 0.000072681 -0.000007494 -0.000339478 23 6 -0.000111633 0.000027735 0.000103289 24 6 -0.000288305 0.000102717 0.000189408 25 6 -0.000188502 0.000064310 0.000087496 26 6 0.000074400 -0.000059645 -0.000181901 27 6 -0.000060437 -0.000102825 -0.000008648 28 6 0.000215114 -0.000034315 -0.000191330 29 6 0.000116819 -0.000040967 -0.000056742 30 6 0.000005063 -0.000065846 0.000093462 31 6 0.000194478 0.000074781 -0.000119710 32 1 0.000007168 0.000011097 -0.000002261 33 1 0.000038167 -0.000030389 -0.000139315 34 1 0.000066185 0.000144881 -0.000212769 35 1 -0.000091817 0.000252477 -0.000192883 36 1 0.000022972 0.000011921 -0.000012521 37 1 -0.000054162 0.000071333 -0.000036179 38 1 0.000097892 -0.000044430 0.000026021 39 1 0.000025177 -0.000004393 0.000089165 40 1 -0.000053603 0.000055521 -0.000022507 41 1 -0.000026977 0.000074355 0.000041442 42 1 0.000037656 -0.000026527 0.000029711 43 1 -0.000049480 0.000001701 0.000024559 44 1 0.000032690 0.000045491 -0.000143360 45 1 0.000001081 -0.000084697 0.000174228 46 1 0.000030689 0.000060715 0.000006786 47 1 -0.000030712 -0.000092975 0.000014431 48 1 0.000053655 -0.000006968 0.000020092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724523 RMS 0.000179686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000858305 RMS 0.000146464 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.54D-04 DEPred=-2.50D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.5227D-01 4.5335D-01 Trust test= 1.02D+00 RLast= 1.51D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00623 0.00750 0.00881 Eigenvalues --- 0.01128 0.01204 0.01310 0.01509 0.01686 Eigenvalues --- 0.01704 0.01713 0.01802 0.01813 0.02016 Eigenvalues --- 0.02048 0.02066 0.02127 0.02134 0.02154 Eigenvalues --- 0.02169 0.02170 0.02179 0.02193 0.02200 Eigenvalues --- 0.02204 0.02216 0.02223 0.02231 0.02240 Eigenvalues --- 0.02242 0.02262 0.02280 0.02354 0.02459 Eigenvalues --- 0.02485 0.02519 0.02566 0.04354 0.04559 Eigenvalues --- 0.05016 0.05387 0.05552 0.05608 0.05622 Eigenvalues --- 0.05903 0.06753 0.07504 0.09421 0.12549 Eigenvalues --- 0.15639 0.15920 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16021 0.16126 0.16533 Eigenvalues --- 0.17260 0.19124 0.21027 0.21924 0.21998 Eigenvalues --- 0.22399 0.22828 0.23301 0.23501 0.23707 Eigenvalues --- 0.23807 0.24193 0.24589 0.24855 0.24978 Eigenvalues --- 0.24988 0.24995 0.25000 0.25000 0.25176 Eigenvalues --- 0.26232 0.27351 0.28983 0.29278 0.29975 Eigenvalues --- 0.30642 0.31995 0.33192 0.34303 0.34439 Eigenvalues --- 0.34459 0.34579 0.34666 0.34856 0.35281 Eigenvalues --- 0.35359 0.35361 0.35390 0.35424 0.35437 Eigenvalues --- 0.35637 0.35871 0.35893 0.35937 0.36110 Eigenvalues --- 0.39081 0.39761 0.40994 0.41574 0.42328 Eigenvalues --- 0.42976 0.43118 0.44358 0.45341 0.45594 Eigenvalues --- 0.46555 0.46684 0.46855 0.46889 0.47476 Eigenvalues --- 0.47758 0.47862 0.48049 0.49371 0.52011 Eigenvalues --- 0.52248 0.53492 0.54252 0.56104 0.59442 Eigenvalues --- 0.63183 0.64299 1.25936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.65117646D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40589 0.30452 0.15931 -0.06975 0.20003 Iteration 1 RMS(Cart)= 0.01493099 RMS(Int)= 0.00004985 Iteration 2 RMS(Cart)= 0.00008631 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28040 -0.00016 0.00056 -0.00120 -0.00064 3.27976 R2 3.24015 0.00015 -0.00002 0.00055 0.00052 3.24068 R3 2.56094 0.00031 0.00009 0.00047 0.00056 2.56151 R4 2.54521 -0.00036 -0.00035 -0.00027 -0.00061 2.54460 R5 2.65656 -0.00048 -0.00037 -0.00046 -0.00083 2.65573 R6 1.85012 -0.00026 -0.00026 -0.00000 -0.00027 1.84985 R7 2.54995 -0.00002 0.00037 -0.00081 -0.00044 2.54952 R8 2.54066 0.00014 0.00002 0.00051 0.00053 2.54119 R9 2.72722 -0.00042 -0.00000 -0.00108 -0.00108 2.72614 R10 2.49722 0.00007 -0.00003 0.00009 0.00006 2.49728 R11 2.56697 -0.00020 0.00005 -0.00040 -0.00035 2.56662 R12 2.49906 -0.00023 0.00019 -0.00109 -0.00090 2.49816 R13 2.46457 -0.00014 -0.00002 -0.00016 -0.00019 2.46438 R14 2.60097 -0.00014 0.00017 -0.00051 -0.00035 2.60062 R15 2.19876 -0.00038 0.00003 -0.00035 -0.00032 2.19844 R16 2.04408 0.00001 0.00010 -0.00025 -0.00015 2.04393 R17 2.04196 0.00006 -0.00004 0.00020 0.00017 2.04212 R18 2.93815 -0.00025 0.00074 -0.00175 -0.00101 2.93714 R19 2.06037 0.00004 -0.00020 0.00052 0.00032 2.06068 R20 2.06129 0.00019 -0.00020 0.00076 0.00055 2.06184 R21 2.95452 -0.00086 0.00116 -0.00356 -0.00240 2.95212 R22 2.87250 0.00007 0.00005 -0.00020 -0.00015 2.87235 R23 2.89702 -0.00004 -0.00012 0.00010 -0.00001 2.89701 R24 2.83907 -0.00048 0.00101 -0.00237 -0.00136 2.83771 R25 2.06518 0.00026 0.00006 0.00057 0.00063 2.06581 R26 2.06442 -0.00001 -0.00004 -0.00001 -0.00004 2.06438 R27 2.06519 0.00008 -0.00011 0.00041 0.00030 2.06549 R28 2.06570 -0.00002 0.00011 -0.00024 -0.00012 2.06558 R29 2.59170 0.00009 -0.00017 0.00033 0.00016 2.59186 R30 2.04296 -0.00002 0.00003 -0.00015 -0.00011 2.04285 R31 2.77183 -0.00003 0.00003 -0.00006 -0.00003 2.77180 R32 2.69971 0.00024 -0.00017 0.00085 0.00067 2.70038 R33 2.65221 -0.00027 0.00018 -0.00087 -0.00069 2.65152 R34 2.65192 -0.00032 0.00031 -0.00119 -0.00088 2.65104 R35 2.61892 0.00004 -0.00016 0.00033 0.00018 2.61910 R36 2.05102 0.00006 -0.00001 0.00017 0.00017 2.05119 R37 2.65184 -0.00025 0.00027 -0.00100 -0.00073 2.65111 R38 2.05048 0.00001 0.00004 -0.00003 0.00001 2.05049 R39 2.65013 -0.00019 0.00012 -0.00063 -0.00051 2.64962 R40 2.62023 0.00007 -0.00018 0.00045 0.00026 2.62050 R41 2.05077 -0.00001 0.00007 -0.00015 -0.00008 2.05069 R42 2.04972 0.00002 -0.00003 0.00007 0.00004 2.04977 R43 2.63602 -0.00009 0.00012 -0.00045 -0.00033 2.63569 R44 2.63930 0.00002 -0.00019 0.00028 0.00009 2.63939 R45 2.62182 0.00003 0.00014 -0.00018 -0.00004 2.62178 R46 2.04662 -0.00005 0.00000 -0.00008 -0.00008 2.04654 R47 2.62267 -0.00010 0.00023 -0.00049 -0.00026 2.62241 R48 2.63008 0.00009 -0.00009 0.00031 0.00022 2.63031 R49 2.04978 -0.00003 0.00005 -0.00016 -0.00011 2.04968 R50 2.62037 -0.00008 0.00003 -0.00022 -0.00019 2.62019 R51 2.05009 0.00003 -0.00001 0.00009 0.00008 2.05016 A1 1.56449 -0.00016 0.00043 -0.00103 -0.00059 1.56390 A2 1.84914 0.00000 -0.00131 0.00282 0.00151 1.85064 A3 1.91585 -0.00016 -0.00076 0.00112 0.00037 1.91622 A4 2.11020 0.00024 -0.00025 0.00056 0.00032 2.11052 A5 2.25244 -0.00008 0.00087 -0.00132 -0.00044 2.25200 A6 1.78606 0.00014 0.00127 -0.00227 -0.00099 1.78507 A7 1.78391 0.00021 0.00092 -0.00144 -0.00052 1.78339 A8 1.96124 -0.00005 0.00036 -0.00039 -0.00003 1.96121 A9 2.01119 -0.00017 -0.00134 0.00239 0.00105 2.01224 A10 2.12124 0.00010 0.00074 -0.00125 -0.00051 2.12073 A11 2.15073 0.00008 0.00060 -0.00114 -0.00054 2.15019 A12 1.92770 -0.00001 -0.00009 0.00019 0.00010 1.92780 A13 2.14352 0.00006 -0.00036 0.00100 0.00064 2.14416 A14 2.21188 -0.00005 0.00044 -0.00116 -0.00071 2.21117 A15 1.94223 0.00005 -0.00045 0.00109 0.00063 1.94287 A16 1.90422 -0.00005 0.00079 -0.00136 -0.00057 1.90365 A17 1.86489 0.00000 -0.00035 -0.00005 -0.00040 1.86449 A18 1.93611 -0.00001 0.00006 -0.00021 -0.00015 1.93596 A19 1.91763 -0.00006 0.00032 -0.00091 -0.00058 1.91705 A20 1.89687 0.00006 -0.00038 0.00146 0.00108 1.89794 A21 1.91645 -0.00017 0.00049 -0.00140 -0.00091 1.91554 A22 1.93146 -0.00014 0.00151 -0.00297 -0.00145 1.93001 A23 1.87252 0.00024 -0.00052 0.00186 0.00134 1.87386 A24 1.91036 0.00009 0.00059 -0.00080 -0.00022 1.91014 A25 1.90163 0.00023 -0.00036 0.00250 0.00214 1.90376 A26 1.93092 -0.00024 -0.00175 0.00092 -0.00083 1.93009 A27 1.94025 0.00022 -0.00062 0.00074 0.00011 1.94037 A28 1.91650 -0.00044 0.00304 -0.00612 -0.00307 1.91342 A29 1.88966 0.00001 -0.00119 0.00140 0.00022 1.88988 A30 1.91476 -0.00000 0.00068 -0.00197 -0.00129 1.91347 A31 1.90826 -0.00004 -0.00102 0.00266 0.00164 1.90990 A32 1.89364 0.00027 -0.00095 0.00345 0.00250 1.89614 A33 1.92228 -0.00010 -0.00012 -0.00068 -0.00079 1.92149 A34 1.92811 0.00008 -0.00001 0.00082 0.00082 1.92892 A35 1.92817 0.00000 -0.00016 0.00018 0.00003 1.92821 A36 1.89759 0.00001 0.00024 -0.00027 -0.00004 1.89755 A37 1.89507 0.00000 0.00001 -0.00045 -0.00044 1.89463 A38 1.89182 0.00001 0.00004 0.00038 0.00042 1.89225 A39 1.98170 0.00022 -0.00068 0.00135 0.00068 1.98238 A40 2.15291 0.00052 -0.00114 0.00278 0.00164 2.15455 A41 2.14856 -0.00074 0.00179 -0.00411 -0.00232 2.14625 A42 1.92664 0.00003 -0.00031 0.00071 0.00040 1.92704 A43 2.10824 -0.00001 0.00035 -0.00050 -0.00015 2.10808 A44 2.24805 -0.00003 -0.00009 -0.00019 -0.00028 2.24777 A45 1.99058 -0.00004 0.00020 -0.00063 -0.00043 1.99015 A46 2.08380 0.00004 -0.00000 0.00023 0.00023 2.08403 A47 2.20874 0.00001 -0.00019 0.00040 0.00020 2.20895 A48 2.11533 0.00003 -0.00013 0.00036 0.00022 2.11555 A49 2.08944 0.00005 -0.00001 0.00026 0.00025 2.08968 A50 2.07842 -0.00008 0.00014 -0.00062 -0.00047 2.07795 A51 2.10674 0.00006 -0.00011 0.00042 0.00031 2.10705 A52 2.09838 -0.00010 0.00014 -0.00079 -0.00065 2.09773 A53 2.07790 0.00004 -0.00002 0.00036 0.00033 2.07824 A54 2.08816 0.00011 -0.00008 0.00061 0.00053 2.08868 A55 2.10104 0.00006 -0.00007 0.00064 0.00056 2.10160 A56 2.09395 -0.00017 0.00016 -0.00125 -0.00109 2.09286 A57 2.09200 0.00014 -0.00009 0.00067 0.00058 2.09258 A58 2.09294 0.00010 -0.00014 0.00071 0.00056 2.09351 A59 2.09824 -0.00024 0.00023 -0.00138 -0.00115 2.09709 A60 2.08742 0.00017 -0.00016 0.00101 0.00085 2.08827 A61 2.09402 -0.00017 0.00018 -0.00127 -0.00109 2.09293 A62 2.10173 0.00001 -0.00001 0.00026 0.00024 2.10197 A63 2.10735 -0.00001 -0.00002 -0.00005 -0.00007 2.10729 A64 2.08298 -0.00007 0.00015 -0.00070 -0.00055 2.08243 A65 2.09282 0.00009 -0.00013 0.00075 0.00062 2.09344 A66 2.10018 0.00010 0.00052 -0.00068 -0.00016 2.10002 A67 2.13685 -0.00015 -0.00046 0.00031 -0.00014 2.13671 A68 2.04549 0.00005 0.00000 0.00035 0.00036 2.04585 A69 2.09391 -0.00003 0.00006 -0.00025 -0.00020 2.09371 A70 2.08795 -0.00003 -0.00015 -0.00005 -0.00019 2.08776 A71 2.10132 0.00006 0.00008 0.00030 0.00038 2.10170 A72 2.07013 0.00006 0.00018 0.00001 0.00019 2.07032 A73 2.07725 -0.00007 0.00009 -0.00039 -0.00030 2.07695 A74 2.13580 0.00002 -0.00027 0.00038 0.00011 2.13591 A75 2.06321 -0.00001 0.00022 -0.00026 -0.00004 2.06317 A76 2.10088 -0.00004 -0.00025 -0.00001 -0.00025 2.10063 A77 2.11909 0.00005 0.00003 0.00027 0.00030 2.11939 A78 2.08233 0.00001 -0.00012 0.00020 0.00007 2.08240 A79 2.11891 0.00004 0.00010 0.00017 0.00027 2.11918 A80 2.08195 -0.00005 0.00003 -0.00037 -0.00034 2.08160 A81 2.08303 0.00002 -0.00028 0.00060 0.00032 2.08335 A82 2.05445 0.00003 0.00019 -0.00016 0.00003 2.05447 A83 2.14563 -0.00004 0.00011 -0.00042 -0.00031 2.14532 A84 3.14424 -0.00023 -0.00372 -0.00484 -0.00856 3.13568 A85 3.14127 0.00005 0.00280 -0.00144 0.00136 3.14263 D1 -0.00030 0.00006 0.00416 -0.00364 0.00051 0.00021 D2 3.13565 0.00008 0.00054 0.00146 0.00202 3.13767 D3 0.00914 -0.00008 -0.00355 0.00220 -0.00135 0.00779 D4 -3.11004 -0.00002 -0.00140 0.00152 0.00012 -3.10992 D5 1.27963 -0.00016 -0.00687 0.00541 -0.00146 1.27817 D6 -0.83121 -0.00006 -0.00891 0.00924 0.00034 -0.83088 D7 -2.93932 0.00016 -0.00734 0.00870 0.00137 -2.93795 D8 0.00963 -0.00002 -0.00037 0.00009 -0.00028 0.00935 D9 3.05632 0.00002 -0.00151 0.00367 0.00215 3.05847 D10 -0.01159 0.00003 0.00020 0.00044 0.00064 -0.01095 D11 -3.14067 -0.00005 0.00019 -0.00201 -0.00182 3.14070 D12 -3.04829 -0.00003 0.00158 -0.00367 -0.00210 -3.05039 D13 0.10582 -0.00011 0.00157 -0.00612 -0.00456 0.10126 D14 -1.56352 0.00003 -0.00282 0.00589 0.00308 -1.56044 D15 2.57767 0.00005 -0.00313 0.00637 0.00324 2.58091 D16 0.52989 -0.00000 -0.00290 0.00538 0.00248 0.53237 D17 1.46298 0.00008 -0.00433 0.01042 0.00608 1.46907 D18 -0.67902 0.00009 -0.00465 0.01089 0.00624 -0.67277 D19 -2.72680 0.00004 -0.00441 0.00990 0.00549 -2.72131 D20 -0.00492 -0.00001 0.00044 -0.00061 -0.00017 -0.00510 D21 3.12868 0.00001 -0.00021 0.00062 0.00041 3.12909 D22 -0.00169 0.00002 -0.00033 0.00088 0.00054 -0.00114 D23 -3.13514 0.00001 0.00033 -0.00038 -0.00005 -3.13519 D24 0.00785 -0.00003 0.00007 -0.00076 -0.00069 0.00716 D25 3.13632 0.00005 0.00007 0.00183 0.00190 3.13822 D26 -0.00872 -0.00003 -0.00355 0.00404 0.00048 -0.00823 D27 3.13850 -0.00005 0.00005 -0.00108 -0.00103 3.13747 D28 0.01619 -0.00004 0.00074 -0.00233 -0.00159 0.01460 D29 -3.13682 -0.00002 0.00137 -0.00254 -0.00116 -3.13798 D30 0.93843 0.00019 -0.00483 0.00056 -0.00427 0.93417 D31 3.06194 -0.00004 -0.00226 -0.00452 -0.00678 3.05516 D32 -1.10771 -0.00014 -0.00427 -0.00234 -0.00661 -1.11431 D33 3.06198 0.00015 -0.00409 -0.00056 -0.00466 3.05732 D34 -1.09769 -0.00007 -0.00152 -0.00565 -0.00717 -1.10486 D35 1.01584 -0.00018 -0.00354 -0.00346 -0.00700 1.00884 D36 -1.12344 0.00019 -0.00432 0.00053 -0.00379 -1.12723 D37 1.00007 -0.00003 -0.00175 -0.00455 -0.00631 0.99377 D38 3.11361 -0.00014 -0.00377 -0.00237 -0.00613 3.10748 D39 -1.04408 -0.00005 -0.00202 0.00151 -0.00051 -1.04459 D40 1.07806 -0.00021 0.00049 -0.00462 -0.00413 1.07392 D41 -3.14048 -0.00014 0.00037 -0.00311 -0.00274 3.13996 D42 3.12466 0.00019 -0.00398 0.00567 0.00169 3.12635 D43 -1.03639 0.00003 -0.00148 -0.00046 -0.00193 -1.03833 D44 1.02825 0.00010 -0.00159 0.00105 -0.00054 1.02771 D45 1.02896 0.00001 -0.00281 0.00252 -0.00030 1.02866 D46 -3.13209 -0.00015 -0.00031 -0.00361 -0.00392 -3.13601 D47 -1.06745 -0.00008 -0.00042 -0.00210 -0.00252 -1.06997 D48 -0.02827 -0.00017 -0.00970 -0.00473 -0.01443 -0.04269 D49 -3.12968 -0.00024 -0.01228 -0.00412 -0.01640 3.13710 D50 2.04556 -0.00010 -0.00960 -0.00398 -0.01359 2.03197 D51 -1.05586 -0.00018 -0.01219 -0.00337 -0.01556 -1.07142 D52 -2.13671 -0.00000 -0.01019 -0.00281 -0.01301 -2.14972 D53 1.04506 -0.00008 -0.01278 -0.00220 -0.01498 1.03008 D54 1.01032 -0.00020 0.00262 -0.00743 -0.00481 1.00550 D55 3.10687 -0.00021 0.00283 -0.00768 -0.00485 3.10202 D56 -1.08314 -0.00014 0.00277 -0.00655 -0.00377 -1.08692 D57 -1.11283 0.00021 -0.00126 0.00112 -0.00015 -1.11298 D58 0.98373 0.00021 -0.00106 0.00087 -0.00019 0.98354 D59 3.07690 0.00027 -0.00111 0.00200 0.00089 3.07778 D60 3.09566 -0.00009 0.00011 -0.00352 -0.00341 3.09225 D61 -1.09096 -0.00009 0.00032 -0.00377 -0.00345 -1.09442 D62 1.00221 -0.00003 0.00026 -0.00264 -0.00238 0.99983 D63 2.35767 -0.00007 -0.00155 -0.00236 -0.00392 2.35375 D64 -0.79009 -0.00004 -0.00551 0.00325 -0.00226 -0.79236 D65 -1.78819 -0.00009 0.00011 -0.00673 -0.00662 -1.79481 D66 1.34723 -0.00006 -0.00385 -0.00112 -0.00496 1.34227 D67 0.29549 0.00002 -0.00130 -0.00259 -0.00389 0.29160 D68 -2.85228 0.00005 -0.00526 0.00303 -0.00223 -2.85451 D69 -0.01608 0.00008 0.00239 -0.00046 0.00193 -0.01414 D70 3.13789 0.00006 0.00171 -0.00024 0.00147 3.13937 D71 3.10082 0.00001 0.00003 0.00028 0.00031 3.10113 D72 -0.02840 -0.00001 -0.00065 0.00051 -0.00014 -0.02854 D73 2.85080 -0.00001 -0.00124 0.00145 0.00021 2.85101 D74 -0.28812 -0.00001 -0.00131 0.00114 -0.00017 -0.28829 D75 -0.30376 0.00002 -0.00052 0.00121 0.00068 -0.30308 D76 2.84050 0.00001 -0.00060 0.00090 0.00030 2.84080 D77 3.13391 -0.00001 -0.00017 -0.00038 -0.00054 3.13337 D78 -0.02688 -0.00003 -0.00019 -0.00102 -0.00120 -0.02808 D79 -0.01033 -0.00001 -0.00010 -0.00007 -0.00016 -0.01050 D80 3.11206 -0.00002 -0.00012 -0.00071 -0.00083 3.11123 D81 -3.13731 0.00001 0.00012 0.00047 0.00059 -3.13672 D82 -0.00507 0.00002 -0.00009 0.00107 0.00099 -0.00408 D83 0.00690 0.00001 0.00006 0.00017 0.00022 0.00712 D84 3.13914 0.00001 -0.00016 0.00077 0.00061 3.13975 D85 0.00689 0.00000 0.00008 -0.00016 -0.00008 0.00681 D86 3.13849 -0.00000 0.00007 -0.00036 -0.00029 3.13820 D87 -3.11572 0.00001 0.00010 0.00048 0.00058 -3.11514 D88 0.01588 0.00001 0.00009 0.00028 0.00037 0.01625 D89 3.13783 0.00000 0.00011 -0.00001 0.00010 3.13793 D90 0.00006 0.00001 -0.00002 0.00031 0.00028 0.00034 D91 0.00619 0.00001 0.00012 0.00018 0.00030 0.00649 D92 -3.13158 0.00001 -0.00001 0.00050 0.00048 -3.13110 D93 -3.14121 -0.00000 -0.00015 0.00011 -0.00005 -3.14126 D94 0.00454 -0.00001 -0.00006 -0.00035 -0.00041 0.00413 D95 -0.00344 -0.00001 -0.00002 -0.00021 -0.00023 -0.00367 D96 -3.14087 -0.00001 0.00008 -0.00067 -0.00059 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00003 -0.00003 -0.00012 D98 -3.13229 -0.00001 0.00021 -0.00062 -0.00041 -3.13270 D99 3.13732 0.00000 -0.00009 0.00043 0.00034 3.13765 D100 0.00513 -0.00000 0.00012 -0.00017 -0.00005 0.00508 D101 -3.10209 -0.00002 -0.00060 -0.00021 -0.00081 -3.10289 D102 0.03471 -0.00006 -0.00145 -0.00085 -0.00231 0.03240 D103 0.00138 0.00004 0.00184 -0.00079 0.00105 0.00244 D104 3.13818 0.00000 0.00099 -0.00143 -0.00045 3.13773 D105 -0.02735 -0.00010 -0.00128 -0.00104 -0.00232 -0.02967 D106 3.10055 0.00005 0.00058 0.00089 0.00147 3.10202 D107 -3.12996 -0.00017 -0.00380 -0.00043 -0.00423 -3.13418 D108 -0.00206 -0.00003 -0.00194 0.00150 -0.00044 -0.00249 D109 3.13898 -0.00001 -0.00066 0.00043 -0.00024 3.13874 D110 0.00009 -0.00002 -0.00051 -0.00029 -0.00080 -0.00071 D111 0.00222 0.00003 0.00020 0.00107 0.00127 0.00350 D112 -3.13667 0.00002 0.00036 0.00036 0.00071 -3.13595 D113 -3.13986 -0.00002 -0.00069 -0.00000 -0.00070 -3.14055 D114 0.00100 0.00001 0.00021 -0.00029 -0.00008 0.00091 D115 -0.00098 -0.00001 -0.00085 0.00071 -0.00013 -0.00111 D116 3.13988 0.00001 0.00006 0.00042 0.00048 3.14036 D117 0.00034 0.00003 0.00079 -0.00003 0.00076 0.00109 D118 3.14045 0.00006 0.00139 0.00006 0.00146 -3.14128 D119 -3.14050 0.00000 -0.00012 0.00026 0.00013 -3.14037 D120 -0.00040 0.00003 0.00048 0.00036 0.00084 0.00044 D121 3.12931 0.00013 0.00245 0.00081 0.00326 3.13257 D122 0.00121 -0.00001 0.00062 -0.00110 -0.00048 0.00073 D123 -0.01082 0.00010 0.00186 0.00071 0.00257 -0.00825 D124 -3.13893 -0.00004 0.00003 -0.00120 -0.00117 -3.14010 Item Value Threshold Converged? Maximum Force 0.000858 0.000002 NO RMS Force 0.000146 0.000001 NO Maximum Displacement 0.069072 0.000006 NO RMS Displacement 0.014936 0.000004 NO Predicted change in Energy=-2.626632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003587 7.967655 6.699948 2 9 0 -2.027147 10.784059 2.814681 3 9 0 2.465801 9.486273 0.058240 4 8 0 1.040759 8.391966 4.505376 5 7 0 1.088893 11.148638 5.106818 6 7 0 2.100792 10.855275 5.949548 7 7 0 2.730306 12.455440 4.477151 8 7 0 -0.530743 7.369711 6.473378 9 7 0 3.826905 4.296199 11.914659 10 6 0 3.057384 11.666397 5.533149 11 6 0 1.482003 12.093945 4.234936 12 6 0 -0.146363 10.404407 5.144111 13 6 0 -0.090386 9.169039 4.202577 14 6 0 -1.395782 8.327530 4.370672 15 6 0 -1.391809 7.107851 3.441933 16 6 0 -1.524372 7.875332 5.796834 17 6 0 -2.205743 7.281717 8.054123 18 6 0 -0.889262 7.034723 7.759124 19 6 0 3.029121 4.761735 11.207385 20 6 0 0.114103 6.455919 8.658939 21 6 0 -0.089021 6.418761 10.046784 22 6 0 0.861591 5.860663 10.886883 23 6 0 2.043791 5.334230 10.345204 24 6 0 2.262536 5.372978 8.960798 25 6 0 1.302354 5.930334 8.129918 26 6 0 0.057424 9.645076 2.766649 27 6 0 1.201347 9.328617 2.034108 28 6 0 1.349178 9.805566 0.739697 29 6 0 0.390503 10.599531 0.126241 30 6 0 -0.756711 10.920564 0.846116 31 6 0 -0.902346 10.442839 2.139589 32 1 0 4.025366 11.693132 6.014982 33 1 0 0.834485 12.485599 3.463496 34 1 0 0.841929 7.943671 5.352569 35 1 0 -2.249166 8.966322 4.128354 36 1 0 -2.743865 7.080318 8.969814 37 1 0 -0.988895 6.845545 10.478371 38 1 0 0.700700 5.837433 11.959708 39 1 0 3.178328 4.964539 8.545929 40 1 0 1.462936 5.955349 7.057472 41 1 0 1.972332 8.715325 2.483894 42 1 0 0.540409 10.955541 -0.887285 43 1 0 -1.539444 11.537323 0.417226 44 1 0 -0.969138 11.065656 4.870413 45 1 0 -0.287308 10.077770 6.175566 46 1 0 -0.515099 6.487303 3.641140 47 1 0 -2.290562 6.505419 3.596831 48 1 0 -1.363884 7.423800 2.395908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897027 0.000000 3 F 8.736859 5.428517 0.000000 4 O 4.620923 4.241770 4.796382 0.000000 5 N 5.422649 3.885424 5.490672 2.821931 0.000000 6 N 5.912371 5.183854 6.059283 3.045848 1.349145 7 N 7.613053 5.309490 5.330355 4.400817 2.190536 8 N 2.554179 5.223318 7.390068 2.718024 4.332550 9 N 9.344967 12.616332 13.013998 8.912653 10.039887 10 C 7.195658 5.832756 5.922629 3.980577 2.079612 11 C 6.574426 4.005878 5.021215 3.737979 1.344738 12 C 4.064741 3.017901 5.790721 2.422222 1.442612 13 C 4.020812 2.878470 4.879576 1.405354 2.475311 14 C 2.853082 2.975611 5.903523 2.441113 3.830689 15 C 3.735205 3.783068 5.655743 2.949111 5.025305 16 C 1.735574 4.196035 7.172732 2.917991 4.244975 17 C 1.714892 6.304764 9.519325 4.936196 5.873186 18 C 2.542162 6.308710 8.750438 4.019200 5.279406 19 C 8.184649 11.500944 12.121965 7.877124 9.042894 20 C 3.980324 7.581101 9.417301 4.675367 5.965685 21 C 4.700540 8.666918 10.756755 5.989753 6.939920 22 C 6.075313 9.886610 11.531611 6.867548 7.837314 23 C 6.760092 10.148002 11.101315 6.667789 7.884152 24 C 6.290933 9.244237 9.808979 5.518859 7.041935 25 C 4.973592 7.930697 8.896645 4.389232 6.034517 26 C 5.258743 2.375926 3.627806 2.358052 2.966651 27 C 6.426800 3.626401 2.351118 2.647691 3.573048 28 C 7.605858 4.081982 1.346543 4.034071 4.576389 29 C 7.852404 3.620330 2.356020 4.947020 5.059191 30 C 6.930763 2.346889 3.614211 4.797385 4.648856 31 C 5.598091 1.355491 4.073260 3.684927 3.642477 32 H 7.984644 6.906609 6.541043 4.699413 3.121555 33 H 6.754054 3.391922 4.822128 4.229172 2.133705 34 H 4.074801 4.768677 5.748609 0.978896 3.223849 35 H 2.859997 2.253707 6.250367 3.360899 4.106401 36 H 2.450941 7.219213 10.599311 5.997917 6.794410 37 H 4.426578 8.678825 11.291036 6.495196 7.189394 38 H 6.776773 10.749035 12.572770 7.887226 8.678807 39 H 7.116349 9.685607 9.643373 5.713363 7.378096 40 H 4.911927 7.314259 7.903317 3.553664 5.560145 41 H 6.564594 4.514966 2.592619 2.249173 3.685269 42 H 8.891202 4.508470 2.599980 5.991916 6.022241 43 H 7.372846 2.559893 4.514162 5.767469 5.389945 44 H 4.133255 2.329102 6.119662 3.364752 2.073226 45 H 3.479330 3.849861 6.734326 2.719417 2.045216 46 H 4.211926 4.629409 5.542271 2.606787 5.142864 47 H 3.503694 4.357512 6.635519 3.934745 5.938036 48 H 4.637798 3.450599 4.938114 3.342082 5.219155 6 7 8 9 10 6 N 0.000000 7 N 2.263796 0.000000 8 N 4.398696 6.362704 0.000000 9 N 9.032358 11.094695 7.618603 0.000000 10 C 1.321506 1.358197 5.676283 9.779348 0.000000 11 C 2.203883 1.321971 5.601799 11.192925 2.085661 12 C 2.429345 3.595386 3.335277 9.946727 3.465251 13 C 3.270559 4.339600 2.930534 9.928038 4.232691 14 C 4.594385 5.837430 2.467201 10.021967 5.685954 15 C 5.703471 6.830829 3.162225 10.340573 6.704390 16 C 4.695231 6.389151 1.304095 8.881111 5.952663 17 C 5.978778 7.995419 2.304805 7.759504 7.299400 18 C 5.177992 7.297726 1.376190 6.856399 6.479459 19 C 8.101721 10.226360 6.471862 1.163365 8.937120 20 C 5.535528 7.766990 2.455101 5.389713 6.751486 21 C 6.423806 8.683946 3.724065 4.829980 7.603319 22 C 7.131552 9.384447 4.867735 3.506702 8.196982 23 C 7.057406 9.252945 5.075672 2.592333 8.017455 24 C 6.256945 8.395425 4.239883 3.511695 7.210249 25 C 5.444865 7.613065 2.859401 4.834048 6.536494 26 C 3.971244 4.238898 4.388971 11.247469 4.554011 27 C 4.297715 4.252434 5.152141 11.394914 4.599280 28 C 5.367435 4.785176 6.507118 12.703229 5.418287 29 C 6.074652 5.277262 7.180987 13.802451 6.122508 30 C 5.849325 5.263036 6.657755 13.689573 6.088667 31 C 4.868750 4.765598 5.325779 12.477940 5.356567 32 H 2.100065 2.150167 6.297636 9.463625 1.081604 33 H 3.231400 2.150011 6.090611 12.142611 3.145765 34 H 3.227779 4.968741 1.862758 8.079304 4.335844 35 H 5.080061 6.090217 3.316818 10.924982 6.117460 36 H 6.844195 8.890585 3.348709 7.720003 8.154587 37 H 6.792226 9.017650 4.065049 5.635070 8.004262 38 H 7.953679 10.193428 5.827876 3.485769 8.990630 39 H 6.527101 8.536350 4.882369 3.495093 7.348902 40 H 5.063954 7.107424 2.513233 5.650964 6.122246 41 H 4.075125 4.305352 4.898167 10.578631 4.379967 42 H 7.013353 5.985191 8.257414 14.799921 6.932708 43 H 6.657559 5.962944 7.420475 14.608989 6.878965 44 H 3.260868 3.971403 4.052369 10.883427 4.124680 45 H 2.521629 4.200467 2.735239 9.126363 3.758111 46 H 5.590242 6.844723 2.966557 9.597138 6.570034 47 H 6.613661 7.834975 3.481162 10.558897 7.680205 48 H 6.033851 6.812589 4.162068 11.284184 6.884005 11 12 13 14 15 11 C 0.000000 12 C 2.516489 0.000000 13 C 3.320923 1.554269 0.000000 14 C 4.741936 2.544145 1.562195 0.000000 15 C 5.809371 3.913544 2.553582 1.533033 0.000000 16 C 5.410593 2.953164 2.504326 1.501651 2.480355 17 C 7.165417 4.739241 4.782376 3.913767 4.686685 18 C 6.605947 4.329546 4.224043 3.661902 4.346958 19 C 10.235719 8.870555 8.844376 8.890181 9.238568 20 C 7.295910 5.292676 5.221302 4.916494 5.468998 21 C 8.273658 6.318613 6.459008 6.129378 6.767286 22 C 9.137128 7.391955 7.518746 7.324081 7.877853 23 C 9.129334 7.586491 7.549327 7.515686 7.912283 24 C 8.253145 6.759081 6.525870 6.571295 6.842652 25 C 7.293371 5.570561 5.277588 5.211374 5.533739 26 C 3.190964 2.504084 1.519983 2.533896 2.998967 27 C 3.545342 3.556088 2.529091 3.634114 3.692998 28 C 4.179834 4.689788 3.803821 4.785747 4.700293 29 C 4.506220 5.050279 4.346732 5.134977 5.134421 30 C 4.227619 4.371693 3.844173 4.422073 4.656007 31 C 3.577953 3.098409 2.556905 3.113798 3.613560 32 H 3.130162 4.452253 5.157060 6.589376 7.549250 33 H 1.080644 2.849191 3.521533 4.804851 5.820398 34 H 4.345524 2.659962 1.921776 2.473625 3.055931 35 H 4.869805 2.742558 2.169547 1.093178 2.158739 36 H 8.087861 5.694962 5.842110 4.952270 5.690895 37 H 8.522413 6.467587 6.752150 6.298081 7.052844 38 H 9.971283 8.247856 8.479297 8.257680 8.862564 39 H 8.502388 7.226209 6.872191 7.047337 7.178489 40 H 6.756437 5.103422 4.570671 4.584583 4.748679 41 H 3.836879 3.797186 2.722965 3.880014 3.849579 42 H 5.331013 6.095337 5.431039 6.188811 6.105761 43 H 4.900396 5.056443 4.694404 5.094423 5.365713 44 H 2.733002 1.090467 2.194394 2.815867 4.228881 45 H 3.310811 1.091080 2.181113 2.747672 4.184865 46 H 5.981258 4.211720 2.772598 2.166622 1.092420 47 H 6.772817 4.711027 3.507503 2.172452 1.093012 48 H 5.769866 4.233083 2.816330 2.171966 1.093056 16 17 18 19 20 16 C 0.000000 17 C 2.431460 0.000000 18 C 2.227235 1.371552 0.000000 19 C 7.726762 6.610384 5.693040 0.000000 20 C 3.590401 2.535632 1.466772 4.226366 0.000000 21 C 4.716345 3.032475 2.500636 3.716926 1.403123 22 C 5.971625 4.410494 3.771839 2.451235 2.424211 23 C 6.314797 5.205795 4.264068 1.428980 2.797387 24 C 5.532912 4.942758 3.760218 2.451209 2.424798 25 C 4.149298 3.760150 2.482003 3.717278 1.402870 26 C 3.849168 6.218101 5.712703 10.194314 6.700226 27 C 4.868233 7.213781 6.512174 10.408947 7.302252 28 C 6.128436 8.515169 7.871502 11.740312 8.686768 29 C 6.575989 8.977733 8.520949 12.799763 9.489618 30 C 5.862794 8.203430 7.931395 12.634066 9.040552 31 C 4.511590 6.831782 6.572260 11.399838 7.709126 32 H 6.739643 7.902240 6.992594 8.717673 7.051021 33 H 5.680074 7.576096 7.150929 11.155372 7.991785 34 H 2.408614 4.126122 3.100760 7.013373 3.698002 35 H 2.121181 4.272170 4.331617 9.780161 5.693273 36 H 3.490990 1.081031 2.215266 6.611348 2.941853 37 H 4.823275 2.747352 2.727639 4.584559 2.163041 38 H 6.861850 5.078086 4.648266 2.672950 3.409060 39 H 6.176215 5.882126 4.631415 2.673339 3.409760 40 H 3.768229 4.026385 2.681455 4.593412 2.152817 41 H 4.889591 7.109078 6.232271 9.635713 6.832943 42 H 7.643851 10.049234 9.600894 13.814411 10.562136 43 H 6.507733 8.767915 8.637107 13.535432 9.822460 44 H 3.368191 5.097391 4.959784 9.791972 6.064324 45 H 2.554311 3.876504 3.482836 8.036053 4.409771 46 H 2.755407 4.792054 4.171026 8.531538 5.057191 47 H 2.702539 4.525183 4.423629 9.447751 5.604444 48 H 3.434521 5.722265 5.398217 10.199374 6.507442 21 22 23 24 25 21 C 0.000000 22 C 1.385966 0.000000 23 C 2.411255 1.402906 0.000000 24 C 2.793358 2.431108 1.402116 0.000000 25 C 2.418443 2.792845 2.410925 1.386707 0.000000 26 C 7.964354 8.994813 8.942234 7.840971 6.641823 27 C 8.621792 9.513871 9.259544 8.046877 6.979786 28 C 10.008033 10.897952 10.617961 9.384484 8.344757 29 C 10.776176 11.767336 11.613955 10.434115 9.310838 30 C 10.264714 11.359511 11.370252 10.282978 9.066196 31 C 8.909457 10.031099 10.104935 9.069115 7.817124 32 H 7.810416 8.231803 7.944376 7.192340 6.715474 33 H 8.999948 9.949733 9.998120 9.102145 8.060142 34 H 5.022716 5.913369 5.760213 4.652515 3.461095 35 H 6.795889 8.062235 8.382767 7.524632 6.151669 36 H 2.940361 4.261692 5.278463 5.289531 4.289497 37 H 1.085442 2.135690 3.391016 3.878567 3.406269 38 H 2.149622 1.085071 2.159567 3.412991 3.877874 39 H 3.878518 3.413265 2.158990 1.085180 2.150605 40 H 3.399899 3.877495 3.395934 2.145033 1.084690 41 H 8.168273 8.943884 8.557868 7.294229 6.331084 42 H 11.854637 12.833236 12.650221 11.450566 10.351000 43 H 11.001446 12.149204 12.242659 11.200305 9.949862 44 H 7.011637 8.163420 8.479406 7.718908 6.492733 45 H 5.330478 6.426544 6.732093 6.032768 4.852601 46 H 6.420165 7.401941 7.267872 6.103748 4.874677 47 H 6.815878 7.968477 8.105481 7.126378 5.812800 48 H 7.821208 8.915873 8.897745 7.775254 6.497548 26 27 28 29 30 26 C 0.000000 27 C 1.394748 0.000000 28 C 2.408925 1.387384 0.000000 29 C 2.827309 2.431594 1.387721 0.000000 30 C 2.445022 2.789196 2.385229 1.391899 0.000000 31 C 1.396706 2.382885 2.726752 2.397829 1.386544 32 H 5.521844 5.423410 6.209148 7.006102 7.083947 33 H 3.026217 3.484864 3.855719 3.858969 3.439756 34 H 3.193308 3.613785 5.000254 5.879786 5.632555 35 H 2.763206 4.052550 5.013522 5.064793 4.101167 36 H 7.273545 8.289968 9.587221 10.020873 9.202757 37 H 8.270599 9.070192 10.443662 11.097826 10.461359 38 H 9.971172 10.533591 11.918692 12.759496 12.307485 39 H 8.065206 8.084394 9.365819 10.507913 10.499804 40 H 5.831013 6.056529 7.399418 8.411926 8.255976 41 H 2.147385 1.082983 2.149225 3.407484 3.872090 42 H 3.911754 3.408557 2.150261 1.084642 2.165276 43 H 3.413265 3.873581 3.383358 2.165368 1.084900 44 H 2.738193 3.971516 4.901554 4.957122 4.032511 45 H 3.453517 4.464190 5.683383 6.109500 5.416057 46 H 3.326267 3.688062 4.785892 5.484984 5.246365 47 H 4.007455 4.754575 5.683476 5.999572 5.423343 48 H 2.663013 3.215530 3.971970 4.279548 3.872709 31 32 33 34 35 31 C 0.000000 32 H 6.392515 0.000000 33 H 2.990348 4.161707 0.000000 34 H 4.428496 4.963016 4.919123 0.000000 35 H 2.819434 7.096802 4.726124 3.478417 0.000000 36 H 7.832605 8.708133 8.505362 5.166019 5.219336 37 H 9.082031 8.280323 9.183866 5.552624 6.812392 38 H 10.964225 8.982337 10.788958 6.936170 8.934302 39 H 9.365087 7.238586 9.375023 4.952931 8.061447 40 H 7.065245 6.369850 7.480360 2.691796 5.605835 41 H 3.371443 5.054786 4.058236 3.178452 4.537433 42 H 3.392105 7.767255 4.621347 6.935276 6.074154 43 H 2.137832 7.894698 3.976748 6.553083 4.570145 44 H 2.801742 5.162250 2.692342 3.641323 2.568331 45 H 4.098860 4.608073 3.796232 2.550858 3.045534 46 H 4.248632 7.304218 6.150812 2.625171 3.064294 47 H 4.421988 8.523542 6.748796 3.868292 2.517991 48 H 3.064851 7.769743 5.620888 3.725282 2.482835 36 37 38 39 40 36 H 0.000000 37 H 2.326109 0.000000 38 H 4.727500 2.462799 0.000000 39 H 6.303061 4.963695 4.307490 0.000000 40 H 4.756027 4.301915 4.962542 2.477858 0.000000 41 H 8.184310 8.727921 9.984505 7.229874 5.366057 42 H 11.089013 12.182322 13.829892 11.481996 9.432504 43 H 9.719171 11.114969 13.066594 11.468857 9.179629 44 H 5.986457 7.018470 8.965532 8.242240 6.067409 45 H 4.777784 5.427120 7.239676 6.616221 4.564589 46 H 5.806361 6.862984 8.432026 6.325912 3.983330 47 H 5.422632 7.011819 8.906826 7.535027 5.134915 48 H 6.725963 8.111794 9.911878 8.031339 5.646011 41 42 43 44 45 41 H 0.000000 42 H 4.293462 0.000000 43 H 4.956548 2.523095 0.000000 44 H 4.457777 5.953313 4.514266 0.000000 45 H 4.537694 7.165155 6.070965 1.773199 0.000000 46 H 3.534207 6.448711 6.078290 4.762203 4.400756 47 H 4.928954 6.922809 5.999511 4.915683 4.839896 48 H 3.578564 5.184484 4.568050 4.420647 4.742192 46 47 48 46 H 0.000000 47 H 1.776108 0.000000 48 H 1.774279 1.773238 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323627 0.0740354 0.0662249 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.5948722705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.5404667612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.005954 0.002772 -0.004357 Rot= 1.000000 -0.000144 0.000112 -0.000114 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 451. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2447. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1275 220. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26381664 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000231249 -0.000090312 0.000001308 2 9 0.000116588 0.000234624 0.000109639 3 9 -0.000049205 0.000024274 0.000025225 4 8 0.000196022 0.000248528 -0.000582191 5 7 -0.000504736 -0.000359468 -0.000270109 6 7 0.000055360 0.000465992 -0.000429918 7 7 -0.000090721 -0.000291893 0.000320533 8 7 -0.000123092 -0.000293568 0.000271220 9 7 0.000128997 -0.000014430 -0.000200284 10 6 0.000841244 0.000044064 0.000313977 11 6 -0.000383518 0.000039733 -0.000060659 12 6 -0.000009216 0.000225879 -0.000051241 13 6 0.000319036 -0.000264418 0.000135814 14 6 -0.000024754 -0.000018326 0.000108984 15 6 -0.000052418 -0.000019106 -0.000025361 16 6 -0.000428178 0.000060101 -0.000050572 17 6 0.000033763 -0.000042806 0.000156093 18 6 -0.000101382 0.000061409 0.000060580 19 6 -0.000324828 0.000061206 0.000385633 20 6 -0.000041976 0.000019156 -0.000001509 21 6 0.000017639 -0.000028106 0.000126368 22 6 -0.000137991 0.000066388 0.000051365 23 6 0.000247092 -0.000065071 -0.000252836 24 6 -0.000077404 0.000058481 -0.000094271 25 6 0.000126257 -0.000050818 -0.000048280 26 6 0.000044321 0.000095002 0.000039321 27 6 0.000065558 0.000077659 0.000069267 28 6 0.000104817 -0.000037632 -0.000135579 29 6 -0.000040942 0.000013725 0.000017663 30 6 0.000001415 -0.000000782 0.000011172 31 6 0.000083357 0.000036313 -0.000067582 32 1 0.000072165 0.000016953 0.000044764 33 1 -0.000078349 -0.000101724 -0.000011242 34 1 -0.000122431 -0.000037633 0.000080423 35 1 0.000052831 -0.000217077 0.000066241 36 1 -0.000011015 -0.000004009 0.000022077 37 1 0.000008393 -0.000005355 0.000021227 38 1 -0.000027852 0.000008114 0.000020943 39 1 0.000024435 -0.000006466 -0.000033762 40 1 0.000030672 -0.000023972 -0.000001122 41 1 -0.000016965 0.000001323 0.000033302 42 1 0.000013997 -0.000001934 -0.000006458 43 1 -0.000008848 -0.000002659 0.000001740 44 1 -0.000104324 0.000006259 -0.000133345 45 1 -0.000104017 0.000065539 -0.000005401 46 1 0.000021225 0.000036667 0.000013742 47 1 0.000031664 0.000028191 -0.000003668 48 1 -0.000003940 -0.000018017 -0.000043233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841244 RMS 0.000167384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659263 RMS 0.000154968 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 7.08D-07 DEPred=-2.63D-05 R=-2.70D-02 Trust test=-2.70D-02 RLast= 4.78D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00328 0.00628 0.00801 0.00844 Eigenvalues --- 0.01113 0.01204 0.01309 0.01513 0.01668 Eigenvalues --- 0.01699 0.01766 0.01801 0.01923 0.02014 Eigenvalues --- 0.02047 0.02067 0.02127 0.02134 0.02149 Eigenvalues --- 0.02168 0.02171 0.02182 0.02195 0.02201 Eigenvalues --- 0.02204 0.02217 0.02225 0.02231 0.02241 Eigenvalues --- 0.02244 0.02272 0.02298 0.02372 0.02462 Eigenvalues --- 0.02500 0.02540 0.03189 0.04467 0.04537 Eigenvalues --- 0.05034 0.05385 0.05518 0.05606 0.05625 Eigenvalues --- 0.05934 0.06829 0.08252 0.09419 0.12586 Eigenvalues --- 0.15382 0.15890 0.15997 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16042 0.16284 0.16926 Eigenvalues --- 0.18515 0.19238 0.21096 0.21778 0.21973 Eigenvalues --- 0.22428 0.22762 0.23169 0.23515 0.23581 Eigenvalues --- 0.23756 0.24009 0.24558 0.24915 0.24985 Eigenvalues --- 0.24996 0.24998 0.25000 0.25111 0.25690 Eigenvalues --- 0.26790 0.27392 0.29163 0.29964 0.30300 Eigenvalues --- 0.30611 0.33031 0.33226 0.34353 0.34446 Eigenvalues --- 0.34480 0.34578 0.34669 0.34812 0.35278 Eigenvalues --- 0.35359 0.35378 0.35390 0.35425 0.35435 Eigenvalues --- 0.35640 0.35861 0.35894 0.36004 0.36201 Eigenvalues --- 0.38636 0.40906 0.41510 0.41886 0.42322 Eigenvalues --- 0.43001 0.43452 0.44169 0.45338 0.45599 Eigenvalues --- 0.46553 0.46667 0.46856 0.46911 0.47434 Eigenvalues --- 0.47769 0.47846 0.48093 0.49669 0.52343 Eigenvalues --- 0.52518 0.53778 0.54246 0.56001 0.59255 Eigenvalues --- 0.63317 0.64167 1.25722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.38479221D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67783 0.62417 -0.13813 -0.06270 -0.03703 RFO-DIIS coefs: -0.06413 Iteration 1 RMS(Cart)= 0.01123645 RMS(Int)= 0.00002405 Iteration 2 RMS(Cart)= 0.00004303 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27976 -0.00004 -0.00016 -0.00016 -0.00032 3.27944 R2 3.24068 0.00002 -0.00012 0.00022 0.00009 3.24077 R3 2.56151 0.00002 -0.00021 0.00031 0.00010 2.56160 R4 2.54460 -0.00006 0.00036 -0.00042 -0.00006 2.54454 R5 2.65573 -0.00017 0.00046 -0.00076 -0.00030 2.65544 R6 1.84985 0.00011 0.00033 -0.00022 0.00011 1.84995 R7 2.54952 0.00029 -0.00015 0.00036 0.00022 2.54973 R8 2.54119 -0.00024 -0.00010 -0.00013 -0.00023 2.54096 R9 2.72614 -0.00016 0.00034 -0.00065 -0.00030 2.72584 R10 2.49728 0.00008 -0.00001 0.00012 0.00011 2.49740 R11 2.56662 -0.00005 0.00008 -0.00020 -0.00012 2.56650 R12 2.49816 0.00041 0.00007 0.00023 0.00030 2.49846 R13 2.46438 0.00023 0.00012 0.00004 0.00016 2.46454 R14 2.60062 0.00009 0.00003 0.00000 0.00003 2.60065 R15 2.19844 -0.00003 0.00007 -0.00014 -0.00007 2.19837 R16 2.04393 0.00009 -0.00004 0.00016 0.00012 2.04406 R17 2.04212 0.00002 -0.00004 0.00010 0.00006 2.04218 R18 2.93714 -0.00009 0.00000 -0.00037 -0.00037 2.93678 R19 2.06068 0.00012 0.00003 0.00011 0.00013 2.06082 R20 2.06184 -0.00001 -0.00009 0.00019 0.00010 2.06194 R21 2.95212 0.00066 0.00051 -0.00024 0.00027 2.95239 R22 2.87235 0.00008 -0.00014 0.00026 0.00012 2.87247 R23 2.89701 0.00001 0.00008 -0.00010 -0.00003 2.89699 R24 2.83771 0.00054 0.00012 0.00030 0.00042 2.83813 R25 2.06581 -0.00018 -0.00020 0.00017 -0.00003 2.06578 R26 2.06438 -0.00000 0.00002 -0.00003 -0.00001 2.06437 R27 2.06549 -0.00004 -0.00002 0.00002 0.00000 2.06549 R28 2.06558 0.00003 -0.00002 0.00005 0.00003 2.06561 R29 2.59186 -0.00013 -0.00001 -0.00007 -0.00008 2.59178 R30 2.04285 0.00003 0.00000 0.00002 0.00002 2.04287 R31 2.77180 -0.00004 0.00002 -0.00009 -0.00007 2.77173 R32 2.70038 -0.00004 -0.00009 0.00017 0.00008 2.70046 R33 2.65152 0.00009 0.00009 -0.00013 -0.00004 2.65148 R34 2.65104 0.00012 0.00008 -0.00012 -0.00004 2.65100 R35 2.61910 -0.00012 0.00004 -0.00013 -0.00008 2.61901 R36 2.05119 -0.00000 -0.00005 0.00007 0.00003 2.05122 R37 2.65111 0.00013 0.00004 -0.00005 -0.00001 2.65110 R38 2.05049 0.00002 -0.00003 0.00006 0.00003 2.05052 R39 2.64962 0.00007 0.00007 -0.00009 -0.00002 2.64959 R40 2.62050 -0.00011 0.00003 -0.00009 -0.00006 2.62044 R41 2.05069 0.00004 -0.00002 0.00005 0.00003 2.05072 R42 2.04977 0.00000 -0.00001 0.00002 0.00001 2.04978 R43 2.63569 0.00004 -0.00001 -0.00000 -0.00001 2.63568 R44 2.63939 -0.00000 0.00005 -0.00004 0.00001 2.63941 R45 2.62178 0.00009 -0.00008 0.00016 0.00008 2.62186 R46 2.04654 0.00000 0.00003 -0.00006 -0.00003 2.04651 R47 2.62241 0.00002 -0.00004 -0.00002 -0.00006 2.62236 R48 2.63031 0.00000 -0.00000 0.00006 0.00006 2.63036 R49 2.04968 0.00001 0.00000 -0.00002 -0.00002 2.04966 R50 2.62019 -0.00001 0.00004 -0.00009 -0.00005 2.62014 R51 2.05016 0.00000 -0.00002 0.00004 0.00002 2.05019 A1 1.56390 0.00028 0.00004 0.00035 0.00038 1.56428 A2 1.85064 -0.00018 0.00031 -0.00102 -0.00071 1.84994 A3 1.91622 -0.00027 0.00043 -0.00101 -0.00059 1.91563 A4 2.11052 0.00044 -0.00010 0.00131 0.00121 2.11173 A5 2.25200 -0.00017 -0.00031 -0.00017 -0.00048 2.25152 A6 1.78507 0.00056 -0.00067 0.00187 0.00120 1.78627 A7 1.78339 0.00042 -0.00056 0.00154 0.00098 1.78436 A8 1.96121 0.00017 0.00001 0.00026 0.00027 1.96148 A9 2.01224 -0.00064 0.00073 -0.00213 -0.00140 2.01084 A10 2.12073 0.00032 -0.00042 0.00114 0.00072 2.12145 A11 2.15019 0.00031 -0.00032 0.00099 0.00067 2.15087 A12 1.92780 -0.00008 0.00007 -0.00026 -0.00019 1.92762 A13 2.14416 -0.00007 0.00005 -0.00015 -0.00010 2.14406 A14 2.21117 0.00016 -0.00013 0.00043 0.00030 2.21147 A15 1.94287 -0.00022 0.00025 -0.00062 -0.00038 1.94249 A16 1.90365 0.00006 -0.00026 -0.00044 -0.00070 1.90295 A17 1.86449 0.00015 0.00008 0.00093 0.00101 1.86550 A18 1.93596 -0.00007 0.00009 -0.00079 -0.00070 1.93527 A19 1.91705 0.00014 -0.00008 0.00070 0.00062 1.91767 A20 1.89794 -0.00004 -0.00008 0.00030 0.00021 1.89816 A21 1.91554 0.00037 0.00008 0.00070 0.00077 1.91631 A22 1.93001 -0.00004 0.00052 -0.00021 0.00030 1.93031 A23 1.87386 -0.00023 -0.00057 0.00028 -0.00029 1.87357 A24 1.91014 -0.00011 -0.00005 -0.00002 -0.00008 1.91006 A25 1.90376 -0.00046 -0.00055 -0.00053 -0.00107 1.90269 A26 1.93009 0.00045 0.00055 -0.00020 0.00035 1.93044 A27 1.94037 -0.00024 0.00033 -0.00044 -0.00012 1.94025 A28 1.91342 0.00055 0.00056 0.00073 0.00129 1.91471 A29 1.88988 -0.00007 0.00002 -0.00047 -0.00045 1.88943 A30 1.91347 -0.00013 0.00004 -0.00029 -0.00025 1.91322 A31 1.90990 0.00011 -0.00026 0.00004 -0.00022 1.90968 A32 1.89614 -0.00022 -0.00071 0.00044 -0.00026 1.89588 A33 1.92149 -0.00006 0.00030 -0.00064 -0.00033 1.92115 A34 1.92892 -0.00001 -0.00020 0.00031 0.00011 1.92903 A35 1.92821 0.00005 0.00003 0.00013 0.00016 1.92837 A36 1.89755 0.00003 -0.00010 0.00014 0.00004 1.89760 A37 1.89463 0.00000 0.00011 -0.00018 -0.00007 1.89456 A38 1.89225 -0.00001 -0.00014 0.00024 0.00009 1.89234 A39 1.98238 -0.00035 -0.00002 -0.00037 -0.00040 1.98198 A40 2.15455 -0.00010 -0.00011 0.00057 0.00045 2.15500 A41 2.14625 0.00045 0.00015 -0.00020 -0.00006 2.14619 A42 1.92704 -0.00015 0.00005 -0.00032 -0.00027 1.92677 A43 2.10808 0.00008 -0.00013 0.00021 0.00008 2.10816 A44 2.24777 0.00007 0.00011 0.00004 0.00015 2.24792 A45 1.99015 0.00005 -0.00009 0.00011 0.00002 1.99017 A46 2.08403 -0.00004 0.00002 -0.00001 0.00002 2.08405 A47 2.20895 -0.00001 0.00006 -0.00009 -0.00003 2.20892 A48 2.11555 -0.00002 -0.00002 -0.00004 -0.00005 2.11550 A49 2.08968 -0.00004 -0.00001 0.00004 0.00002 2.08971 A50 2.07795 0.00006 0.00003 0.00000 0.00003 2.07798 A51 2.10705 -0.00002 -0.00001 0.00002 0.00001 2.10706 A52 2.09773 0.00004 0.00010 -0.00012 -0.00002 2.09772 A53 2.07824 -0.00001 -0.00009 0.00009 0.00001 2.07824 A54 2.08868 -0.00004 -0.00010 0.00012 0.00002 2.08870 A55 2.10160 -0.00001 -0.00011 0.00015 0.00004 2.10164 A56 2.09286 0.00004 0.00021 -0.00027 -0.00006 2.09280 A57 2.09258 -0.00013 -0.00011 0.00003 -0.00008 2.09251 A58 2.09351 0.00007 -0.00008 0.00024 0.00016 2.09367 A59 2.09709 0.00006 0.00018 -0.00027 -0.00009 2.09700 A60 2.08827 -0.00002 -0.00015 0.00025 0.00010 2.08838 A61 2.09293 0.00003 0.00020 -0.00029 -0.00009 2.09284 A62 2.10197 -0.00001 -0.00006 0.00004 -0.00001 2.10196 A63 2.10729 -0.00004 0.00004 -0.00012 -0.00008 2.10721 A64 2.08243 0.00006 0.00010 -0.00001 0.00009 2.08251 A65 2.09344 -0.00002 -0.00014 0.00013 -0.00001 2.09343 A66 2.10002 -0.00006 -0.00027 0.00031 0.00003 2.10006 A67 2.13671 0.00009 0.00026 -0.00032 -0.00005 2.13666 A68 2.04585 -0.00003 -0.00004 0.00002 -0.00002 2.04584 A69 2.09371 0.00002 -0.00001 0.00001 -0.00000 2.09371 A70 2.08776 -0.00005 0.00013 -0.00027 -0.00014 2.08762 A71 2.10170 0.00003 -0.00011 0.00026 0.00014 2.10184 A72 2.07032 0.00003 -0.00015 0.00020 0.00005 2.07037 A73 2.07695 0.00001 0.00004 -0.00010 -0.00007 2.07688 A74 2.13591 -0.00004 0.00012 -0.00010 0.00002 2.13593 A75 2.06317 0.00001 -0.00009 0.00005 -0.00004 2.06313 A76 2.10063 -0.00002 0.00020 -0.00022 -0.00002 2.10061 A77 2.11939 0.00001 -0.00011 0.00017 0.00006 2.11945 A78 2.08240 0.00001 0.00003 0.00000 0.00003 2.08243 A79 2.11918 0.00000 -0.00012 0.00016 0.00004 2.11922 A80 2.08160 -0.00001 0.00009 -0.00016 -0.00007 2.08153 A81 2.08335 -0.00002 0.00005 -0.00011 -0.00006 2.08328 A82 2.05447 -0.00001 -0.00007 0.00011 0.00005 2.05452 A83 2.14532 0.00003 -0.00000 0.00001 0.00001 2.14533 A84 3.13568 0.00052 0.00410 0.00489 0.00898 3.14466 A85 3.14263 -0.00004 -0.00126 0.00123 -0.00003 3.14260 D1 0.00021 0.00005 -0.00176 0.00441 0.00266 0.00287 D2 3.13767 0.00004 -0.00178 0.00341 0.00163 3.13929 D3 0.00779 -0.00003 0.00189 -0.00430 -0.00241 0.00538 D4 -3.10992 -0.00002 0.00054 -0.00158 -0.00105 -3.11097 D5 1.27817 0.00021 0.00375 -0.00166 0.00209 1.28026 D6 -0.83088 0.00012 0.00344 -0.00195 0.00149 -0.82938 D7 -2.93795 -0.00026 0.00282 -0.00175 0.00107 -2.93689 D8 0.00935 -0.00001 0.00029 -0.00090 -0.00061 0.00874 D9 3.05847 -0.00001 0.00028 0.00049 0.00078 3.05925 D10 -0.01095 0.00001 -0.00042 0.00111 0.00069 -0.01026 D11 3.14070 -0.00001 0.00049 -0.00101 -0.00052 3.14017 D12 -3.05039 -0.00003 -0.00044 -0.00052 -0.00096 -3.05135 D13 0.10126 -0.00006 0.00046 -0.00264 -0.00218 0.09908 D14 -1.56044 -0.00011 0.00067 -0.00056 0.00010 -1.56034 D15 2.58091 0.00009 0.00057 0.00114 0.00171 2.58262 D16 0.53237 0.00002 0.00076 0.00051 0.00127 0.53364 D17 1.46907 -0.00010 0.00071 0.00110 0.00182 1.47088 D18 -0.67277 0.00010 0.00061 0.00281 0.00342 -0.66935 D19 -2.72131 0.00003 0.00080 0.00218 0.00298 -2.71833 D20 -0.00510 0.00001 -0.00008 0.00045 0.00037 -0.00473 D21 3.12909 -0.00001 -0.00000 0.00002 0.00001 3.12910 D22 -0.00114 -0.00001 -0.00016 0.00018 0.00002 -0.00112 D23 -3.13519 0.00001 -0.00023 0.00061 0.00038 -3.13481 D24 0.00716 -0.00000 0.00034 -0.00075 -0.00042 0.00674 D25 3.13822 0.00003 -0.00061 0.00146 0.00085 3.13907 D26 -0.00823 -0.00006 0.00110 -0.00323 -0.00213 -0.01036 D27 3.13747 -0.00004 0.00113 -0.00223 -0.00110 3.13637 D28 0.01460 0.00004 0.00041 -0.00019 0.00021 0.01481 D29 -3.13798 0.00003 -0.00012 0.00077 0.00065 -3.13733 D30 0.93417 -0.00002 0.00142 0.00582 0.00724 0.94141 D31 3.05516 0.00010 0.00207 0.00598 0.00806 3.06322 D32 -1.11431 0.00030 0.00238 0.00539 0.00777 -1.10654 D33 3.05732 -0.00015 0.00132 0.00429 0.00561 3.06293 D34 -1.10486 -0.00003 0.00197 0.00445 0.00642 -1.09844 D35 1.00884 0.00017 0.00228 0.00386 0.00614 1.01498 D36 -1.12723 -0.00016 0.00122 0.00461 0.00583 -1.12140 D37 0.99377 -0.00003 0.00188 0.00477 0.00664 1.00041 D38 3.10748 0.00017 0.00218 0.00418 0.00636 3.11384 D39 -1.04459 0.00014 0.00216 0.00076 0.00293 -1.04166 D40 1.07392 0.00019 0.00280 0.00060 0.00340 1.07733 D41 3.13996 0.00020 0.00227 0.00128 0.00355 -3.13967 D42 3.12635 -0.00023 0.00177 0.00005 0.00182 3.12817 D43 -1.03833 -0.00018 0.00241 -0.00011 0.00230 -1.03602 D44 1.02771 -0.00017 0.00188 0.00057 0.00245 1.03016 D45 1.02866 0.00012 0.00214 0.00084 0.00298 1.03164 D46 -3.13601 0.00017 0.00277 0.00069 0.00346 -3.13255 D47 -1.06997 0.00018 0.00225 0.00136 0.00361 -1.06636 D48 -0.04269 0.00015 0.00815 -0.00040 0.00775 -0.03495 D49 3.13710 0.00025 0.00988 -0.00093 0.00895 -3.13713 D50 2.03197 0.00021 0.00762 0.00030 0.00792 2.03988 D51 -1.07142 0.00032 0.00935 -0.00023 0.00912 -1.06230 D52 -2.14972 0.00007 0.00755 -0.00020 0.00735 -2.14237 D53 1.03008 0.00017 0.00928 -0.00072 0.00856 1.03863 D54 1.00550 0.00020 0.00088 -0.00113 -0.00026 1.00525 D55 3.10202 0.00020 0.00082 -0.00116 -0.00035 3.10168 D56 -1.08692 0.00020 0.00053 -0.00058 -0.00006 -1.08697 D57 -1.11298 -0.00025 -0.00006 -0.00157 -0.00164 -1.11462 D58 0.98354 -0.00026 -0.00012 -0.00160 -0.00173 0.98181 D59 3.07778 -0.00025 -0.00041 -0.00102 -0.00144 3.07635 D60 3.09225 0.00004 0.00093 -0.00197 -0.00103 3.09122 D61 -1.09442 0.00003 0.00088 -0.00200 -0.00112 -1.09554 D62 0.99983 0.00004 0.00059 -0.00142 -0.00083 0.99900 D63 2.35375 -0.00000 0.00099 -0.00538 -0.00438 2.34937 D64 -0.79236 -0.00002 0.00097 -0.00648 -0.00551 -0.79787 D65 -1.79481 -0.00003 0.00178 -0.00563 -0.00385 -1.79866 D66 1.34227 -0.00005 0.00176 -0.00674 -0.00498 1.33729 D67 0.29160 -0.00011 0.00106 -0.00549 -0.00442 0.28718 D68 -2.85451 -0.00013 0.00104 -0.00659 -0.00555 -2.86006 D69 -0.01414 0.00001 -0.00171 0.00350 0.00178 -0.01236 D70 3.13937 0.00001 -0.00114 0.00245 0.00131 3.14068 D71 3.10113 -0.00001 -0.00022 0.00050 0.00028 3.10141 D72 -0.02854 -0.00000 0.00035 -0.00054 -0.00019 -0.02873 D73 2.85101 -0.00000 0.00048 -0.00087 -0.00040 2.85061 D74 -0.28829 -0.00000 0.00059 -0.00106 -0.00048 -0.28877 D75 -0.30308 -0.00001 -0.00013 0.00022 0.00010 -0.30298 D76 2.84080 -0.00001 -0.00001 0.00003 0.00002 2.84082 D77 3.13337 -0.00000 0.00026 -0.00038 -0.00011 3.13326 D78 -0.02808 -0.00000 0.00044 -0.00065 -0.00022 -0.02830 D79 -0.01050 -0.00000 0.00015 -0.00019 -0.00003 -0.01053 D80 3.11123 -0.00000 0.00033 -0.00047 -0.00014 3.11109 D81 -3.13672 0.00000 -0.00025 0.00035 0.00010 -3.13661 D82 -0.00408 -0.00000 -0.00030 0.00031 0.00001 -0.00407 D83 0.00712 0.00000 -0.00014 0.00017 0.00003 0.00715 D84 3.13975 -0.00000 -0.00019 0.00013 -0.00007 3.13969 D85 0.00681 -0.00000 -0.00003 0.00003 -0.00001 0.00680 D86 3.13820 0.00000 0.00002 -0.00000 0.00001 3.13821 D87 -3.11514 0.00000 -0.00021 0.00031 0.00010 -3.11504 D88 0.01625 0.00000 -0.00016 0.00027 0.00012 0.01636 D89 3.13793 0.00001 -0.00012 0.00025 0.00013 3.13806 D90 0.00034 0.00000 -0.00010 0.00015 0.00005 0.00040 D91 0.00649 0.00000 -0.00017 0.00028 0.00011 0.00660 D92 -3.13110 -0.00000 -0.00015 0.00018 0.00004 -3.13106 D93 -3.14126 -0.00001 0.00014 -0.00027 -0.00013 -3.14139 D94 0.00413 -0.00000 0.00018 -0.00026 -0.00007 0.00406 D95 -0.00367 -0.00000 0.00011 -0.00017 -0.00006 -0.00373 D96 -3.14147 0.00000 0.00016 -0.00016 -0.00000 -3.14147 D97 -0.00012 0.00000 0.00001 0.00001 0.00002 -0.00010 D98 -3.13270 0.00001 0.00006 0.00005 0.00011 -3.13259 D99 3.13765 -0.00000 -0.00004 0.00000 -0.00004 3.13762 D100 0.00508 0.00000 0.00001 0.00004 0.00006 0.00513 D101 -3.10289 -0.00001 0.00059 -0.00092 -0.00034 -3.10323 D102 0.03240 0.00004 0.00133 -0.00110 0.00023 0.03263 D103 0.00244 -0.00010 -0.00105 -0.00043 -0.00148 0.00095 D104 3.13773 -0.00005 -0.00030 -0.00061 -0.00091 3.13682 D105 -0.02967 0.00013 0.00125 -0.00019 0.00106 -0.02861 D106 3.10202 -0.00002 -0.00073 0.00093 0.00020 3.10221 D107 -3.13418 0.00023 0.00293 -0.00070 0.00223 -3.13196 D108 -0.00249 0.00008 0.00095 0.00041 0.00136 -0.00113 D109 3.13874 0.00004 0.00034 0.00019 0.00053 3.13927 D110 -0.00071 0.00005 0.00039 0.00029 0.00068 -0.00003 D111 0.00350 -0.00001 -0.00042 0.00037 -0.00005 0.00345 D112 -3.13595 0.00000 -0.00037 0.00047 0.00010 -3.13585 D113 -3.14055 0.00004 0.00049 0.00001 0.00050 -3.14006 D114 0.00091 -0.00001 -0.00009 0.00010 0.00001 0.00092 D115 -0.00111 0.00003 0.00044 -0.00009 0.00035 -0.00076 D116 3.14036 -0.00002 -0.00014 0.00000 -0.00014 3.14021 D117 0.00109 -0.00005 -0.00055 0.00005 -0.00050 0.00060 D118 -3.14128 -0.00007 -0.00105 0.00037 -0.00068 3.14122 D119 -3.14037 -0.00000 0.00003 -0.00004 -0.00000 -3.14037 D120 0.00044 -0.00003 -0.00046 0.00028 -0.00018 0.00025 D121 3.13257 -0.00015 -0.00209 0.00087 -0.00122 3.13135 D122 0.00073 -0.00001 -0.00015 -0.00023 -0.00037 0.00035 D123 -0.00825 -0.00013 -0.00161 0.00056 -0.00105 -0.00930 D124 -3.14010 0.00002 0.00034 -0.00054 -0.00019 -3.14029 Item Value Threshold Converged? Maximum Force 0.000659 0.000002 NO RMS Force 0.000155 0.000001 NO Maximum Displacement 0.052263 0.000006 NO RMS Displacement 0.011241 0.000004 NO Predicted change in Energy=-1.668698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000377 7.969474 6.700410 2 9 0 -2.015671 10.799231 2.825469 3 9 0 2.460033 9.478105 0.052109 4 8 0 1.046724 8.392272 4.504494 5 7 0 1.086196 11.154397 5.099233 6 7 0 2.106531 10.868770 5.934600 7 7 0 2.713734 12.473164 4.458987 8 7 0 -0.529580 7.364192 6.475593 9 7 0 3.822572 4.281497 11.913996 10 6 0 3.054894 11.686556 5.512258 11 6 0 1.466153 12.103058 4.225351 12 6 0 -0.143940 10.402508 5.144970 13 6 0 -0.085934 9.167514 4.203389 14 6 0 -1.390053 8.323777 4.371549 15 6 0 -1.382866 7.102843 3.444502 16 6 0 -1.521098 7.872970 5.798160 17 6 0 -2.204681 7.285091 8.056695 18 6 0 -0.889252 7.032534 7.761899 19 6 0 3.020644 4.750996 11.214126 20 6 0 0.112056 6.451696 8.662635 21 6 0 -0.091051 6.417960 10.050549 22 6 0 0.857457 5.857814 10.891591 23 6 0 2.037562 5.325775 10.350830 24 6 0 2.256256 5.361134 8.966337 25 6 0 1.298196 5.920580 8.134461 26 6 0 0.060577 9.645566 2.767930 27 6 0 1.200707 9.324273 2.031602 28 6 0 1.347398 9.802643 0.737540 29 6 0 0.391620 10.603368 0.128430 30 6 0 -0.751262 10.930283 0.852595 31 6 0 -0.895860 10.450996 2.145579 32 1 0 4.026068 11.720295 5.987325 33 1 0 0.810512 12.489815 3.458273 34 1 0 0.848180 7.941972 5.350757 35 1 0 -2.244029 8.960841 4.126856 36 1 0 -2.743540 7.087440 8.972781 37 1 0 -0.989193 6.849133 10.481416 38 1 0 0.696621 5.837219 11.964495 39 1 0 3.170442 4.948358 8.552177 40 1 0 1.458780 5.942852 7.061949 41 1 0 1.969353 8.705686 2.478088 42 1 0 0.540625 10.960361 -0.884874 43 1 0 -1.531370 11.552979 0.427489 44 1 0 -0.972039 11.058692 4.874882 45 1 0 -0.277508 10.075831 6.177449 46 1 0 -0.504920 6.484622 3.645470 47 1 0 -2.280404 6.498638 3.599549 48 1 0 -1.354615 7.417245 2.398004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898197 0.000000 3 F 8.734526 5.428520 0.000000 4 O 4.623833 4.241561 4.795854 0.000000 5 N 5.422876 3.862347 5.492799 2.825705 0.000000 6 N 5.922237 5.163728 6.054966 3.049826 1.349261 7 N 7.613033 5.276145 5.334353 4.408478 2.190420 8 N 2.553771 5.227941 7.393752 2.725236 4.344048 9 N 9.345335 12.616151 13.021736 8.916531 10.058107 10 C 7.203798 5.806618 5.919827 3.987561 2.080758 11 C 6.569804 3.972749 5.029326 3.744833 1.344617 12 C 4.061807 3.006801 5.794172 2.422589 1.442451 13 C 4.020497 2.878376 4.879707 1.405197 2.474698 14 C 2.853466 2.984901 5.900271 2.441362 3.830632 15 C 3.737422 3.800911 5.649608 2.947731 5.024887 16 C 1.735406 4.200535 7.172375 2.921807 4.249028 17 C 1.714940 6.304810 9.520623 4.941216 5.877753 18 C 2.541941 6.310718 8.754393 4.025863 5.289796 19 C 8.184432 11.502834 12.134681 7.885075 9.062977 20 C 3.980102 7.582927 9.424081 4.682902 5.980149 21 C 4.700511 8.666111 10.762960 5.995929 6.952357 22 C 6.075194 9.886091 11.539893 6.874176 7.852231 23 C 6.759847 10.149801 11.112335 6.675687 7.902987 24 C 6.290472 9.248379 9.821122 5.528001 7.062961 25 C 4.973147 7.935260 8.906754 4.398768 6.053957 26 C 5.257673 2.375933 3.627825 2.357730 2.960311 27 C 6.425135 3.626405 2.351161 2.647174 3.573909 28 C 7.603912 4.082018 1.346513 4.033546 4.573820 29 C 7.850730 3.620419 2.355923 4.946519 5.049252 30 C 6.929780 2.346943 3.614141 4.796939 4.632539 31 C 5.597627 1.355542 4.073224 3.684625 3.625933 32 H 7.996754 6.881010 6.535035 4.706487 3.122786 33 H 6.742982 3.353480 4.836659 4.235591 2.133563 34 H 4.078444 4.768925 5.747473 0.978954 3.231036 35 H 2.859730 2.263941 6.244944 3.360794 4.104583 36 H 2.451044 7.217800 10.600512 6.002856 6.797896 37 H 4.426740 8.675855 11.295092 6.499987 7.197947 38 H 6.776790 10.747087 12.580565 7.893192 8.692294 39 H 7.115841 9.691423 9.657870 5.723151 7.401475 40 H 4.911414 7.321474 7.914441 3.565112 5.581332 41 H 6.562639 4.514867 2.592831 2.248510 3.694124 42 H 8.889355 4.508576 2.599836 5.991369 6.012057 43 H 7.372179 2.559881 4.514124 5.767028 5.369889 44 H 4.121890 2.314429 6.126705 3.364875 2.072637 45 H 3.481989 3.844514 6.735814 2.717855 2.045860 46 H 4.214825 4.644419 5.537520 2.604736 5.143139 47 H 3.506716 4.377714 6.628219 3.933771 5.937941 48 H 4.639416 3.472398 4.929697 3.339821 5.217327 6 7 8 9 10 6 N 0.000000 7 N 2.262788 0.000000 8 N 4.418578 6.378667 0.000000 9 N 9.060361 11.131491 7.617117 0.000000 10 C 1.321566 1.358133 5.697306 9.818680 0.000000 11 C 2.203425 1.322128 5.612788 11.218056 2.086553 12 C 2.430131 3.595065 3.339257 9.950865 3.466442 13 C 3.270821 4.339446 2.934571 9.929907 4.233617 14 C 4.598502 5.836619 2.467431 10.019980 5.689205 15 C 5.706022 6.830202 3.159733 10.333872 6.706695 16 C 4.706711 6.394449 1.304177 8.880143 5.963629 17 C 5.994380 8.003150 2.304800 7.760678 7.315065 18 C 5.199081 7.313767 1.376207 6.856340 6.502083 19 C 8.132414 10.264404 6.471984 1.163329 8.978556 20 C 5.561534 7.790858 2.455096 5.389717 6.781514 21 C 6.448264 8.706198 3.723973 4.832531 7.632244 22 C 7.158326 9.412068 4.867657 3.510270 8.230442 23 C 7.087499 9.287421 5.075709 2.592348 8.056442 24 C 6.288712 8.432465 4.239920 3.508228 7.251168 25 C 5.475161 7.645209 2.859479 4.831558 6.573311 26 C 3.963579 4.230157 4.393145 11.250617 4.545648 27 C 4.294110 4.254052 5.156051 11.400240 4.597103 28 C 5.359323 4.779929 6.511094 12.709159 5.409492 29 C 6.059948 5.257573 7.185217 13.807138 6.103436 30 C 5.830742 5.233808 6.662151 13.692367 6.063929 31 C 4.852378 4.740273 5.330248 12.479916 5.335691 32 H 2.100594 2.150547 6.322022 9.513283 1.081668 33 H 3.231044 2.150339 6.096891 12.163397 3.146638 34 H 3.238900 4.980688 1.870109 8.082215 4.349434 35 H 5.082864 6.084911 3.317408 10.924261 6.117798 36 H 6.859460 8.897315 3.348755 7.722557 8.170001 37 H 6.812821 9.033884 4.064868 5.638983 8.027941 38 H 7.978971 10.219450 5.827800 3.492046 9.022613 39 H 6.560099 8.578200 4.882481 3.488811 7.393089 40 H 5.094621 7.141099 2.513483 5.647121 6.159484 41 H 4.079857 4.321106 4.901461 10.585095 4.389781 42 H 6.997548 5.963876 8.261613 14.805049 6.911744 43 H 6.635566 5.926266 7.424896 14.610920 6.848835 44 H 3.261390 3.969713 4.050602 10.884291 4.125124 45 H 2.524158 4.200934 2.739602 9.126497 3.760560 46 H 5.592902 6.847202 2.963755 9.589028 6.573986 47 H 6.617834 7.834220 3.476521 10.549506 7.683642 48 H 6.033247 6.808923 4.160556 11.277867 6.882540 11 12 13 14 15 11 C 0.000000 12 C 2.515943 0.000000 13 C 3.320674 1.554075 0.000000 14 C 4.739436 2.544032 1.562337 0.000000 15 C 5.807649 3.913351 2.553587 1.533019 0.000000 16 C 5.412120 2.953266 2.505760 1.501872 2.480304 17 C 7.167079 4.737413 4.783364 3.914433 4.688381 18 C 6.615536 4.331343 4.226873 3.662320 4.346092 19 C 10.262175 8.876308 8.849118 8.890437 9.235212 20 C 7.311700 5.296076 5.224916 4.916750 5.466964 21 C 8.287228 6.320136 6.461374 6.129485 6.765922 22 C 9.154908 7.394639 7.521712 7.324153 7.875803 23 C 9.153117 7.591649 7.553755 7.515873 7.909150 24 C 8.279779 6.766035 6.531466 6.571521 6.838670 25 C 7.316583 5.577140 5.283155 5.211674 5.530059 26 C 3.184177 2.503020 1.520047 2.534374 3.001120 27 C 3.550301 3.558613 2.529165 3.631581 3.688616 28 C 4.179812 4.691414 3.803937 4.784005 4.697968 29 C 4.493156 5.049043 4.346841 5.135655 5.137978 30 C 4.203310 4.367135 3.844195 4.425491 4.665427 31 C 3.554415 3.092585 2.556930 3.118370 3.624156 32 H 3.131170 4.453660 5.158263 6.594045 7.552707 33 H 1.080673 2.848293 3.520866 4.799211 5.816405 34 H 4.354660 2.660994 1.921191 2.472713 3.052132 35 H 4.862991 2.743234 2.169319 1.093161 2.158556 36 H 8.088018 5.692076 5.842661 4.952958 5.693289 37 H 8.530581 6.466729 6.753103 6.298074 7.052482 38 H 9.987355 8.249504 8.481628 8.257724 8.860945 39 H 8.533215 7.234773 6.878752 7.047639 7.173755 40 H 6.781923 5.111952 4.577767 4.585074 4.744097 41 H 3.853346 3.802298 2.722894 3.875133 3.839328 42 H 5.317589 6.094165 5.431141 6.189432 6.109318 43 H 4.869444 5.050066 4.694374 5.099345 5.378488 44 H 2.730819 1.090538 2.193773 2.812088 4.226524 45 H 3.310693 1.091133 2.181434 2.751131 4.186821 46 H 5.982325 4.210539 2.772135 2.166367 1.092418 47 H 6.770365 4.710945 3.507594 2.172520 1.093013 48 H 5.766522 4.233597 2.816453 2.172081 1.093071 16 17 18 19 20 16 C 0.000000 17 C 2.431845 0.000000 18 C 2.227517 1.371512 0.000000 19 C 7.727020 6.610222 5.693028 0.000000 20 C 3.590603 2.535543 1.466736 4.226390 0.000000 21 C 4.716450 3.032293 2.500548 3.716898 1.403102 22 C 5.971718 4.410266 3.771727 2.451215 2.424163 23 C 6.314987 5.205631 4.264015 1.429022 2.797369 24 C 5.533088 4.942572 3.760115 2.451350 2.424696 25 C 4.149524 3.760064 2.481969 3.717404 1.402846 26 C 3.850466 6.218865 5.715754 10.200836 6.704551 27 C 4.868415 7.215031 6.515850 10.418531 7.308040 28 C 6.128767 8.516182 7.875133 11.750649 8.692643 29 C 6.577188 8.978259 8.524162 12.808383 9.494587 30 C 5.865017 8.203592 7.934102 12.640103 9.044324 31 C 4.514254 6.832076 6.574875 11.404716 7.712478 32 H 6.753424 7.923103 7.020298 8.769348 7.087659 33 H 5.676859 7.571395 7.154880 11.177086 8.002006 34 H 2.412138 4.132016 3.107950 7.020045 3.705582 35 H 2.121168 4.272391 4.332128 9.781052 5.693877 36 H 3.491367 1.081040 2.215318 6.611234 2.941902 37 H 4.823282 2.747133 2.727526 4.584522 2.163024 38 H 6.861941 5.077872 4.648180 2.672830 3.409043 39 H 6.176449 5.881987 4.631355 2.673455 3.409685 40 H 3.768580 4.026422 2.681528 4.593530 2.152855 41 H 4.888716 7.110662 6.236163 9.646925 6.839492 42 H 7.644974 10.049675 9.604117 13.823621 10.567244 43 H 6.510505 8.767725 8.639462 13.540286 9.825557 44 H 3.361953 5.087573 4.954964 9.793598 6.061909 45 H 2.557923 3.877344 3.485164 8.037400 4.411606 46 H 2.755759 4.794669 4.170481 8.527579 5.055065 47 H 2.701708 4.526632 4.421031 9.441248 5.600081 48 H 3.434598 5.723710 5.397771 10.196851 6.506074 21 22 23 24 25 21 C 0.000000 22 C 1.385923 0.000000 23 C 2.411229 1.402902 0.000000 24 C 2.793250 2.431035 1.402105 0.000000 25 C 2.418426 2.792839 2.410963 1.386678 0.000000 26 C 7.967244 8.998664 8.948153 7.848415 6.648826 27 C 8.626633 9.520166 9.268110 8.056748 6.988528 28 C 10.012859 10.904424 10.627042 9.395005 8.353878 29 C 10.779566 11.772125 11.621513 10.443490 9.319170 30 C 10.266416 11.362190 11.375611 10.290451 9.073201 31 C 8.910760 10.033153 10.109352 9.075531 7.823379 32 H 7.846987 8.274092 7.992760 7.241938 6.759303 33 H 9.007682 9.961920 10.016808 9.123981 8.078330 34 H 5.029196 5.919852 5.767135 4.660023 3.469517 35 H 6.796448 8.062855 8.383530 7.525359 6.152353 36 H 2.940321 4.261571 5.278391 5.289435 4.289518 37 H 1.085457 2.135667 3.391005 3.878472 3.406253 38 H 2.149622 1.085087 2.159539 3.412926 3.877885 39 H 3.878426 3.413190 2.158938 1.085196 2.150584 40 H 3.399917 3.877496 3.395955 2.145007 1.084696 41 H 8.174419 8.951744 8.567877 7.305184 6.340491 42 H 11.858157 12.838282 12.658215 11.460413 10.359619 43 H 11.002101 12.150672 12.246960 11.207005 9.956294 44 H 7.007143 8.160697 8.479978 7.721661 6.494537 45 H 5.330637 6.426737 6.733475 6.035414 4.855806 46 H 6.418782 7.399677 7.264226 6.099011 4.870360 47 H 6.812869 7.964340 8.099397 7.118821 5.805683 48 H 7.820269 8.914376 8.895423 7.772321 6.494948 26 27 28 29 30 26 C 0.000000 27 C 1.394742 0.000000 28 C 2.408955 1.387427 0.000000 29 C 2.827354 2.431619 1.387691 0.000000 30 C 2.445013 2.789177 2.385201 1.391929 0.000000 31 C 1.396714 2.382874 2.726745 2.397856 1.386518 32 H 5.513087 5.419532 6.197815 6.984511 7.057794 33 H 3.021378 3.494038 3.861545 3.849936 3.414797 34 H 3.192734 3.612730 4.999308 5.879130 5.632200 35 H 2.761655 4.048256 5.009435 5.062800 4.102175 36 H 7.273738 8.290988 9.587872 10.020655 9.201850 37 H 8.271634 9.073111 10.446339 11.098885 10.460717 38 H 9.974210 10.539260 11.924454 12.763292 12.308939 39 H 8.074191 8.096073 9.378493 10.519530 10.509366 40 H 5.839835 6.066712 7.410030 8.422169 8.265279 41 H 2.147280 1.082966 2.149337 3.407540 3.872055 42 H 3.911790 3.408566 2.150214 1.084634 2.165334 43 H 3.413236 3.873571 3.383358 2.165430 1.084912 44 H 2.739063 3.976591 4.906632 4.959404 4.030388 45 H 3.453151 4.465199 5.683973 6.108736 5.413742 46 H 3.328879 3.684746 4.785019 5.489757 5.255925 47 H 4.009356 4.749821 5.680536 6.003098 5.433554 48 H 2.665526 3.209467 3.968393 4.283887 3.885069 31 32 33 34 35 31 C 0.000000 32 H 6.371460 0.000000 33 H 2.965072 4.162699 0.000000 34 H 4.428323 4.977943 4.926032 0.000000 35 H 2.821982 7.098595 4.714964 3.478187 0.000000 36 H 7.831866 8.729483 8.498632 5.172015 5.219400 37 H 9.081207 8.311313 9.185901 5.558229 6.812809 38 H 10.965128 9.023433 10.799343 6.942225 8.934933 39 H 9.373278 7.291756 9.401633 4.960214 8.062257 40 H 7.073782 6.412848 7.501297 2.701387 5.606588 41 H 3.371367 5.062874 4.077170 3.176872 4.531681 42 H 3.392136 7.742928 4.612482 6.934576 6.072052 43 H 2.137773 7.862881 3.943061 6.552877 4.573005 44 H 2.797176 5.162976 2.689309 3.640549 2.564855 45 H 4.096228 4.610984 3.795395 2.550284 3.052104 46 H 4.258478 7.309337 6.150427 2.619685 3.063968 47 H 4.433072 8.528702 6.742991 3.864968 2.518297 48 H 3.078607 7.768604 5.616308 3.721074 2.482473 36 37 38 39 40 36 H 0.000000 37 H 2.326048 0.000000 38 H 4.727379 2.462816 0.000000 39 H 6.302996 4.963616 4.307409 0.000000 40 H 4.756139 4.301939 4.962559 2.477819 0.000000 41 H 8.186032 8.732300 9.991990 7.242561 5.376404 42 H 11.088671 12.183394 13.833914 11.494262 9.443008 43 H 9.717634 11.113126 13.066612 11.477744 9.188611 44 H 5.975101 7.010985 8.961630 8.247353 6.071570 45 H 4.777623 5.426068 7.239106 6.619568 4.569305 46 H 5.809910 6.862765 8.430243 6.320140 3.977683 47 H 5.425201 7.010719 8.903509 7.526196 5.126267 48 H 6.727969 8.111586 9.910691 8.027789 5.642819 41 42 43 44 45 41 H 0.000000 42 H 4.293522 0.000000 43 H 4.956520 2.523223 0.000000 44 H 4.464644 5.955888 4.509598 0.000000 45 H 4.539929 7.164365 6.067633 1.773434 0.000000 46 H 3.523909 6.453636 6.090751 4.759388 4.399934 47 H 4.918249 6.926415 6.014098 4.912472 4.842878 48 H 3.565846 5.188728 4.584590 4.420568 4.744727 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774243 1.773311 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326192 0.0738520 0.0661718 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0813545573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0269444275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.009793 0.001962 -0.001708 Rot= 1.000000 -0.000041 -0.000101 0.000231 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1345 731. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2771 367. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383216 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000112876 0.000167190 0.000102729 2 9 -0.000005206 0.000043308 0.000023177 3 9 -0.000042011 0.000018695 0.000033994 4 8 0.000033466 0.000025542 -0.000019598 5 7 0.000029536 -0.000133763 0.000027046 6 7 -0.000020532 0.000038371 -0.000102847 7 7 -0.000057357 -0.000008521 0.000045049 8 7 0.000143807 -0.000028438 0.000036396 9 7 -0.000023989 0.000025672 0.000136780 10 6 0.000120945 0.000010563 0.000037003 11 6 -0.000003372 0.000109800 -0.000040757 12 6 -0.000027100 0.000182149 0.000056557 13 6 0.000146981 -0.000097425 0.000097550 14 6 -0.000134413 -0.000048325 -0.000014036 15 6 0.000002089 -0.000010706 -0.000046123 16 6 -0.000229807 -0.000130157 -0.000012893 17 6 -0.000058192 -0.000159460 0.000013192 18 6 -0.000045565 0.000150320 -0.000036687 19 6 0.000048282 -0.000047073 -0.000303183 20 6 -0.000051051 0.000029822 0.000009341 21 6 -0.000029502 0.000004673 0.000136569 22 6 -0.000126525 0.000062508 0.000031296 23 6 -0.000010090 0.000022174 0.000118203 24 6 0.000044348 -0.000009554 -0.000089994 25 6 0.000122576 -0.000060679 -0.000034700 26 6 -0.000000414 0.000048673 -0.000001475 27 6 -0.000010339 0.000007693 0.000011888 28 6 0.000122208 -0.000046607 -0.000097406 29 6 -0.000072735 0.000043870 0.000052093 30 6 -0.000007840 0.000014927 -0.000014460 31 6 0.000040915 -0.000069866 -0.000073849 32 1 0.000001626 -0.000001385 0.000013479 33 1 -0.000005438 -0.000031372 0.000009213 34 1 0.000005493 -0.000010037 -0.000040923 35 1 0.000006731 -0.000110585 0.000019594 36 1 -0.000022531 -0.000026914 0.000001330 37 1 0.000011611 -0.000012965 0.000012632 38 1 -0.000036625 0.000013150 0.000010401 39 1 0.000017433 -0.000002799 -0.000031982 40 1 0.000024918 -0.000000528 -0.000003499 41 1 -0.000000516 -0.000003762 0.000012346 42 1 0.000007310 -0.000000171 -0.000010685 43 1 0.000002710 -0.000001938 0.000000084 44 1 -0.000009531 -0.000046608 0.000001090 45 1 -0.000056127 0.000039737 -0.000037752 46 1 0.000002016 0.000000676 -0.000000937 47 1 0.000035298 0.000039065 -0.000002601 48 1 0.000003633 0.000001057 -0.000032647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303183 RMS 0.000067959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277974 RMS 0.000043519 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.55D-05 DEPred=-1.67D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 2.1213D-01 1.0556D-01 Trust test= 9.30D-01 RLast= 3.52D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00328 0.00480 0.00766 0.00841 Eigenvalues --- 0.01133 0.01204 0.01299 0.01511 0.01665 Eigenvalues --- 0.01695 0.01801 0.01812 0.01993 0.02044 Eigenvalues --- 0.02067 0.02127 0.02134 0.02138 0.02168 Eigenvalues --- 0.02170 0.02181 0.02196 0.02201 0.02204 Eigenvalues --- 0.02217 0.02223 0.02229 0.02240 0.02244 Eigenvalues --- 0.02257 0.02296 0.02369 0.02428 0.02489 Eigenvalues --- 0.02540 0.02735 0.03615 0.04527 0.04825 Eigenvalues --- 0.05048 0.05433 0.05550 0.05609 0.05633 Eigenvalues --- 0.05931 0.06832 0.08261 0.09406 0.12561 Eigenvalues --- 0.15633 0.15948 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16083 0.16339 0.17415 Eigenvalues --- 0.18650 0.19281 0.20947 0.21794 0.22016 Eigenvalues --- 0.22421 0.22861 0.23206 0.23530 0.23682 Eigenvalues --- 0.23934 0.24158 0.24563 0.24892 0.24989 Eigenvalues --- 0.24995 0.24999 0.25029 0.25360 0.25871 Eigenvalues --- 0.26637 0.28053 0.29143 0.30051 0.30332 Eigenvalues --- 0.30582 0.32456 0.33379 0.34440 0.34450 Eigenvalues --- 0.34551 0.34588 0.34737 0.34928 0.35283 Eigenvalues --- 0.35359 0.35370 0.35392 0.35424 0.35440 Eigenvalues --- 0.35641 0.35880 0.35900 0.36029 0.36151 Eigenvalues --- 0.39245 0.41051 0.41507 0.41897 0.42328 Eigenvalues --- 0.43005 0.43459 0.44584 0.45356 0.46337 Eigenvalues --- 0.46555 0.46681 0.46854 0.46917 0.47472 Eigenvalues --- 0.47773 0.47860 0.48361 0.49694 0.52265 Eigenvalues --- 0.52691 0.53736 0.54273 0.56096 0.59529 Eigenvalues --- 0.64011 0.64398 1.26007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.29036205D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29722 -0.04754 0.07844 -0.15636 -0.08990 RFO-DIIS coefs: -0.00571 -0.07615 Iteration 1 RMS(Cart)= 0.00538545 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27944 0.00001 -0.00056 0.00024 -0.00032 3.27913 R2 3.24077 -0.00002 0.00024 -0.00013 0.00011 3.24087 R3 2.56160 0.00003 0.00020 0.00000 0.00020 2.56180 R4 2.54454 -0.00006 -0.00011 -0.00010 -0.00020 2.54434 R5 2.65544 0.00001 -0.00020 -0.00008 -0.00028 2.65516 R6 1.84995 -0.00003 0.00009 -0.00011 -0.00002 1.84993 R7 2.54973 -0.00001 -0.00035 0.00031 -0.00003 2.54970 R8 2.54096 0.00005 0.00020 -0.00013 0.00007 2.54103 R9 2.72584 0.00006 -0.00048 0.00022 -0.00027 2.72557 R10 2.49740 0.00003 0.00005 0.00005 0.00010 2.49750 R11 2.56650 0.00001 -0.00017 0.00005 -0.00012 2.56638 R12 2.49846 0.00002 -0.00045 0.00041 -0.00004 2.49842 R13 2.46454 0.00006 -0.00000 0.00012 0.00012 2.46466 R14 2.60065 -0.00000 -0.00019 0.00012 -0.00007 2.60058 R15 2.19837 0.00006 -0.00015 0.00008 -0.00007 2.19830 R16 2.04406 0.00001 -0.00010 0.00014 0.00004 2.04409 R17 2.04218 -0.00002 0.00008 -0.00005 0.00003 2.04221 R18 2.93678 0.00012 -0.00075 0.00063 -0.00012 2.93666 R19 2.06082 -0.00002 0.00028 -0.00019 0.00010 2.06091 R20 2.06194 -0.00004 0.00030 -0.00020 0.00009 2.06203 R21 2.95239 0.00024 -0.00097 0.00117 0.00020 2.95259 R22 2.87247 0.00008 -0.00014 0.00035 0.00021 2.87268 R23 2.89699 0.00002 0.00006 -0.00002 0.00004 2.89703 R24 2.83813 0.00010 -0.00070 0.00079 0.00009 2.83822 R25 2.06578 -0.00007 0.00016 -0.00019 -0.00003 2.06574 R26 2.06437 -0.00000 -0.00001 -0.00000 -0.00001 2.06436 R27 2.06549 -0.00005 0.00017 -0.00020 -0.00003 2.06546 R28 2.06561 0.00003 -0.00009 0.00014 0.00005 2.06565 R29 2.59178 -0.00000 0.00009 -0.00009 0.00000 2.59178 R30 2.04287 0.00002 -0.00006 0.00008 0.00002 2.04289 R31 2.77173 -0.00002 -0.00002 -0.00006 -0.00008 2.77165 R32 2.70046 -0.00008 0.00035 -0.00029 0.00006 2.70052 R33 2.65148 0.00010 -0.00035 0.00033 -0.00002 2.65146 R34 2.65100 0.00014 -0.00049 0.00048 -0.00001 2.65099 R35 2.61901 -0.00008 0.00012 -0.00023 -0.00011 2.61891 R36 2.05122 -0.00001 0.00007 -0.00004 0.00003 2.05125 R37 2.65110 0.00016 -0.00041 0.00049 0.00008 2.65118 R38 2.05052 0.00002 -0.00001 0.00006 0.00005 2.05056 R39 2.64959 0.00007 -0.00026 0.00024 -0.00002 2.64957 R40 2.62044 -0.00009 0.00018 -0.00027 -0.00009 2.62035 R41 2.05072 0.00003 -0.00006 0.00011 0.00005 2.05077 R42 2.04978 0.00001 0.00003 0.00000 0.00003 2.04981 R43 2.63568 0.00002 -0.00021 0.00016 -0.00005 2.63563 R44 2.63941 0.00000 0.00012 -0.00008 0.00004 2.63945 R45 2.62186 0.00005 -0.00007 0.00018 0.00011 2.62196 R46 2.04651 0.00001 -0.00002 0.00001 -0.00002 2.04649 R47 2.62236 0.00005 -0.00021 0.00019 -0.00002 2.62234 R48 2.63036 -0.00003 0.00014 -0.00010 0.00004 2.63040 R49 2.04966 0.00001 -0.00007 0.00005 -0.00001 2.04965 R50 2.62014 -0.00001 -0.00009 0.00001 -0.00009 2.62005 R51 2.05019 -0.00000 0.00004 -0.00002 0.00002 2.05021 A1 1.56428 0.00005 -0.00027 0.00045 0.00018 1.56446 A2 1.84994 0.00002 0.00115 -0.00101 0.00013 1.85007 A3 1.91563 -0.00004 0.00047 -0.00074 -0.00027 1.91536 A4 2.11173 0.00005 0.00036 0.00050 0.00086 2.11259 A5 2.25152 -0.00001 -0.00066 0.00026 -0.00040 2.25111 A6 1.78627 0.00008 -0.00092 0.00143 0.00050 1.78678 A7 1.78436 0.00005 -0.00057 0.00102 0.00044 1.78481 A8 1.96148 -0.00005 0.00002 -0.00003 -0.00001 1.96147 A9 2.01084 -0.00007 0.00096 -0.00155 -0.00059 2.01025 A10 2.12145 0.00003 -0.00051 0.00077 0.00026 2.12171 A11 2.15087 0.00005 -0.00045 0.00077 0.00033 2.15119 A12 1.92762 -0.00001 0.00007 -0.00015 -0.00009 1.92753 A13 2.14406 -0.00002 0.00040 -0.00038 0.00002 2.14407 A14 2.21147 0.00003 -0.00045 0.00053 0.00008 2.21155 A15 1.94249 -0.00002 0.00045 -0.00043 0.00002 1.94251 A16 1.90295 0.00002 -0.00073 0.00040 -0.00033 1.90262 A17 1.86550 0.00002 0.00016 0.00046 0.00061 1.86612 A18 1.93527 -0.00001 -0.00031 -0.00014 -0.00045 1.93482 A19 1.91767 0.00000 -0.00019 0.00030 0.00010 1.91777 A20 1.89816 -0.00002 0.00064 -0.00056 0.00008 1.89824 A21 1.91631 0.00003 -0.00021 0.00060 0.00039 1.91670 A22 1.93031 0.00001 -0.00063 0.00067 0.00003 1.93035 A23 1.87357 -0.00003 0.00023 -0.00037 -0.00014 1.87343 A24 1.91006 0.00002 -0.00021 0.00036 0.00014 1.91021 A25 1.90269 -0.00004 0.00036 -0.00069 -0.00034 1.90235 A26 1.93044 0.00000 0.00049 -0.00058 -0.00010 1.93035 A27 1.94025 -0.00009 0.00033 -0.00057 -0.00025 1.94000 A28 1.91471 0.00003 -0.00141 0.00154 0.00013 1.91484 A29 1.88943 0.00005 0.00027 -0.00018 0.00009 1.88952 A30 1.91322 0.00008 -0.00082 0.00078 -0.00004 1.91317 A31 1.90968 -0.00002 0.00080 -0.00085 -0.00005 1.90963 A32 1.89588 -0.00005 0.00089 -0.00075 0.00013 1.89601 A33 1.92115 0.00000 -0.00030 0.00001 -0.00030 1.92085 A34 1.92903 -0.00003 0.00035 -0.00025 0.00010 1.92913 A35 1.92837 0.00001 0.00010 0.00006 0.00016 1.92852 A36 1.89760 0.00001 -0.00010 0.00014 0.00004 1.89763 A37 1.89456 -0.00000 -0.00020 0.00008 -0.00012 1.89443 A38 1.89234 0.00000 0.00015 -0.00002 0.00013 1.89247 A39 1.98198 -0.00003 0.00034 -0.00041 -0.00007 1.98191 A40 2.15500 0.00007 0.00104 -0.00016 0.00088 2.15588 A41 2.14619 -0.00004 -0.00136 0.00057 -0.00080 2.14539 A42 1.92677 -0.00006 0.00023 -0.00047 -0.00025 1.92652 A43 2.10816 0.00002 -0.00018 0.00026 0.00008 2.10825 A44 2.24792 0.00004 -0.00004 0.00025 0.00021 2.24813 A45 1.99017 0.00008 -0.00031 0.00044 0.00013 1.99030 A46 2.08405 -0.00008 0.00013 -0.00031 -0.00018 2.08387 A47 2.20892 -0.00000 0.00018 -0.00015 0.00003 2.20895 A48 2.11550 0.00001 0.00014 -0.00008 0.00006 2.11555 A49 2.08971 -0.00007 0.00012 -0.00026 -0.00014 2.08957 A50 2.07798 0.00006 -0.00025 0.00034 0.00009 2.07806 A51 2.10706 -0.00005 0.00018 -0.00025 -0.00006 2.10699 A52 2.09772 0.00004 -0.00032 0.00033 0.00001 2.09772 A53 2.07824 0.00000 0.00013 -0.00008 0.00006 2.07830 A54 2.08870 -0.00003 0.00024 -0.00019 0.00005 2.08876 A55 2.10164 -0.00002 0.00027 -0.00025 0.00001 2.10165 A56 2.09280 0.00005 -0.00051 0.00045 -0.00006 2.09273 A57 2.09251 0.00003 0.00022 -0.00004 0.00019 2.09269 A58 2.09367 -0.00010 0.00035 -0.00046 -0.00011 2.09356 A59 2.09700 0.00007 -0.00057 0.00049 -0.00008 2.09693 A60 2.08838 -0.00005 0.00043 -0.00036 0.00007 2.08845 A61 2.09284 0.00005 -0.00053 0.00044 -0.00009 2.09275 A62 2.10196 0.00000 0.00010 -0.00008 0.00002 2.10198 A63 2.10721 -0.00001 -0.00003 -0.00004 -0.00007 2.10713 A64 2.08251 0.00003 -0.00025 0.00028 0.00003 2.08254 A65 2.09343 -0.00002 0.00029 -0.00024 0.00005 2.09348 A66 2.10006 0.00000 -0.00041 0.00038 -0.00003 2.10002 A67 2.13666 0.00002 0.00022 -0.00018 0.00003 2.13669 A68 2.04584 -0.00003 0.00016 -0.00016 -0.00000 2.04583 A69 2.09371 0.00001 -0.00010 0.00011 0.00001 2.09372 A70 2.08762 -0.00002 -0.00005 -0.00013 -0.00018 2.08744 A71 2.10184 0.00000 0.00016 0.00002 0.00017 2.10202 A72 2.07037 0.00002 0.00001 0.00008 0.00009 2.07046 A73 2.07688 0.00002 -0.00016 0.00012 -0.00004 2.07684 A74 2.13593 -0.00004 0.00015 -0.00020 -0.00004 2.13589 A75 2.06313 0.00002 -0.00011 0.00013 0.00002 2.06315 A76 2.10061 -0.00002 -0.00001 -0.00010 -0.00011 2.10050 A77 2.11945 -0.00000 0.00011 -0.00003 0.00009 2.11954 A78 2.08243 -0.00001 0.00009 -0.00009 -0.00000 2.08243 A79 2.11922 0.00000 0.00007 0.00002 0.00009 2.11931 A80 2.08153 0.00000 -0.00016 0.00008 -0.00009 2.08144 A81 2.08328 -0.00001 0.00027 -0.00024 0.00002 2.08331 A82 2.05452 -0.00003 -0.00008 0.00003 -0.00005 2.05447 A83 2.14533 0.00004 -0.00019 0.00021 0.00002 2.14536 A84 3.14466 -0.00028 0.00230 -0.01222 -0.00992 3.13475 A85 3.14260 -0.00004 -0.00083 -0.00073 -0.00157 3.14104 D1 0.00287 -0.00010 -0.00113 -0.00193 -0.00307 -0.00020 D2 3.13929 -0.00004 0.00013 -0.00012 0.00002 3.13931 D3 0.00538 0.00010 0.00075 0.00234 0.00309 0.00847 D4 -3.11097 0.00004 0.00050 0.00087 0.00138 -3.10959 D5 1.28026 0.00005 0.00282 -0.00062 0.00220 1.28246 D6 -0.82938 -0.00000 0.00364 -0.00189 0.00174 -0.82764 D7 -2.93689 0.00000 0.00327 -0.00134 0.00193 -2.93496 D8 0.00874 0.00000 0.00001 -0.00024 -0.00024 0.00850 D9 3.05925 0.00002 0.00169 -0.00000 0.00169 3.06094 D10 -0.01026 -0.00001 0.00012 0.00001 0.00014 -0.01012 D11 3.14017 -0.00000 -0.00089 0.00019 -0.00070 3.13947 D12 -3.05135 -0.00003 -0.00183 -0.00026 -0.00208 -3.05343 D13 0.09908 -0.00002 -0.00284 -0.00008 -0.00292 0.09616 D14 -1.56034 0.00002 0.00228 0.00010 0.00237 -1.55796 D15 2.58262 0.00002 0.00286 0.00029 0.00315 2.58577 D16 0.53364 0.00002 0.00240 0.00050 0.00289 0.53653 D17 1.47088 0.00003 0.00441 0.00033 0.00474 1.47562 D18 -0.66935 0.00004 0.00499 0.00053 0.00552 -0.66383 D19 -2.71833 0.00004 0.00453 0.00073 0.00526 -2.71307 D20 -0.00473 0.00000 -0.00014 0.00041 0.00028 -0.00445 D21 3.12910 -0.00001 0.00023 -0.00026 -0.00003 3.12907 D22 -0.00112 -0.00001 0.00021 -0.00041 -0.00020 -0.00132 D23 -3.13481 -0.00000 -0.00016 0.00028 0.00011 -3.13469 D24 0.00674 0.00001 -0.00020 0.00023 0.00003 0.00678 D25 3.13907 0.00000 0.00088 0.00004 0.00091 3.13999 D26 -0.01036 0.00006 0.00118 0.00096 0.00214 -0.00822 D27 3.13637 0.00001 -0.00008 -0.00085 -0.00093 3.13544 D28 0.01481 0.00002 -0.00060 0.00092 0.00032 0.01514 D29 -3.13733 -0.00001 -0.00080 -0.00006 -0.00086 -3.13819 D30 0.94141 -0.00003 0.00145 0.00093 0.00239 0.94379 D31 3.06322 0.00002 0.00039 0.00237 0.00277 3.06599 D32 -1.10654 0.00001 0.00108 0.00145 0.00253 -1.10401 D33 3.06293 -0.00001 0.00062 0.00105 0.00167 3.06460 D34 -1.09844 0.00003 -0.00044 0.00249 0.00205 -1.09639 D35 1.01498 0.00003 0.00025 0.00156 0.00181 1.01679 D36 -1.12140 -0.00004 0.00110 0.00045 0.00155 -1.11985 D37 1.00041 -0.00000 0.00004 0.00189 0.00193 1.00234 D38 3.11384 -0.00001 0.00073 0.00096 0.00169 3.11553 D39 -1.04166 -0.00000 0.00206 -0.00061 0.00145 -1.04022 D40 1.07733 0.00005 0.00028 0.00104 0.00131 1.07864 D41 -3.13967 0.00004 0.00070 0.00090 0.00160 -3.13807 D42 3.12817 -0.00006 0.00286 -0.00202 0.00085 3.12901 D43 -1.03602 -0.00000 0.00109 -0.00037 0.00071 -1.03531 D44 1.03016 -0.00002 0.00151 -0.00051 0.00100 1.03116 D45 1.03164 -0.00003 0.00225 -0.00102 0.00123 1.03288 D46 -3.13255 0.00003 0.00048 0.00062 0.00110 -3.13145 D47 -1.06636 0.00001 0.00090 0.00049 0.00139 -1.06497 D48 -0.03495 0.00001 0.00321 -0.00045 0.00275 -0.03219 D49 -3.13713 0.00001 0.00453 -0.00162 0.00291 -3.13422 D50 2.03988 0.00001 0.00328 -0.00033 0.00295 2.04284 D51 -1.06230 0.00001 0.00461 -0.00150 0.00311 -1.05919 D52 -2.14237 0.00002 0.00355 -0.00069 0.00286 -2.13951 D53 1.03863 0.00002 0.00488 -0.00186 0.00301 1.04165 D54 1.00525 0.00002 -0.00249 0.00176 -0.00072 1.00452 D55 3.10168 0.00001 -0.00258 0.00178 -0.00081 3.10087 D56 -1.08697 0.00001 -0.00210 0.00163 -0.00048 -1.08745 D57 -1.11462 -0.00002 -0.00037 -0.00033 -0.00069 -1.11531 D58 0.98181 -0.00002 -0.00046 -0.00031 -0.00078 0.98103 D59 3.07635 -0.00002 0.00002 -0.00046 -0.00045 3.07590 D60 3.09122 0.00001 -0.00144 0.00064 -0.00080 3.09042 D61 -1.09554 0.00001 -0.00153 0.00065 -0.00088 -1.09642 D62 0.99900 0.00001 -0.00105 0.00050 -0.00056 0.99844 D63 2.34937 -0.00002 -0.00240 -0.00430 -0.00671 2.34266 D64 -0.79787 0.00004 -0.00102 -0.00232 -0.00334 -0.80120 D65 -1.79866 -0.00006 -0.00346 -0.00350 -0.00697 -1.80563 D66 1.33729 -0.00000 -0.00207 -0.00152 -0.00359 1.33369 D67 0.28718 -0.00007 -0.00244 -0.00453 -0.00697 0.28021 D68 -2.86006 -0.00001 -0.00105 -0.00255 -0.00360 -2.86365 D69 -0.01236 -0.00009 -0.00027 -0.00235 -0.00261 -0.01497 D70 3.14068 -0.00006 -0.00005 -0.00128 -0.00133 3.13935 D71 3.10141 -0.00002 0.00001 -0.00073 -0.00073 3.10069 D72 -0.02873 0.00001 0.00022 0.00033 0.00056 -0.02818 D73 2.85061 0.00003 0.00057 0.00072 0.00129 2.85190 D74 -0.28877 0.00003 0.00043 0.00074 0.00117 -0.28760 D75 -0.30298 -0.00001 0.00034 -0.00039 -0.00005 -0.30304 D76 2.84082 -0.00001 0.00020 -0.00038 -0.00018 2.84065 D77 3.13326 -0.00000 -0.00014 -0.00016 -0.00030 3.13296 D78 -0.02830 0.00000 -0.00042 0.00009 -0.00033 -0.02863 D79 -0.01053 -0.00000 -0.00000 -0.00017 -0.00017 -0.01071 D80 3.11109 0.00000 -0.00028 0.00007 -0.00021 3.11088 D81 -3.13661 0.00000 0.00018 0.00010 0.00028 -3.13634 D82 -0.00407 0.00001 0.00039 0.00001 0.00040 -0.00367 D83 0.00715 0.00000 0.00004 0.00011 0.00016 0.00730 D84 3.13969 0.00001 0.00025 0.00003 0.00028 3.13997 D85 0.00680 0.00000 -0.00008 0.00011 0.00002 0.00683 D86 3.13821 0.00000 -0.00016 0.00025 0.00010 3.13831 D87 -3.11504 -0.00000 0.00020 -0.00014 0.00006 -3.11498 D88 0.01636 0.00000 0.00013 0.00001 0.00013 0.01650 D89 3.13806 0.00000 0.00002 0.00024 0.00026 3.13832 D90 0.00040 0.00000 0.00013 0.00002 0.00015 0.00054 D91 0.00660 0.00000 0.00009 0.00010 0.00018 0.00678 D92 -3.13106 -0.00000 0.00020 -0.00012 0.00007 -3.13099 D93 -3.14139 -0.00001 0.00003 -0.00030 -0.00028 3.14152 D94 0.00406 -0.00000 -0.00015 -0.00013 -0.00028 0.00378 D95 -0.00373 -0.00000 -0.00008 -0.00008 -0.00017 -0.00390 D96 -3.14147 -0.00000 -0.00026 0.00009 -0.00017 3.14155 D97 -0.00010 0.00000 -0.00000 0.00002 0.00001 -0.00009 D98 -3.13259 -0.00000 -0.00021 0.00009 -0.00011 -3.13270 D99 3.13762 -0.00000 0.00017 -0.00016 0.00001 3.13763 D100 0.00513 -0.00000 -0.00004 -0.00008 -0.00011 0.00502 D101 -3.10323 -0.00000 0.00012 -0.00052 -0.00040 -3.10363 D102 0.03263 0.00000 0.00017 -0.00052 -0.00034 0.03229 D103 0.00095 -0.00000 -0.00114 0.00059 -0.00055 0.00041 D104 3.13682 0.00000 -0.00109 0.00059 -0.00049 3.13633 D105 -0.02861 0.00003 0.00030 0.00066 0.00095 -0.02766 D106 3.10221 -0.00000 0.00003 0.00027 0.00030 3.10251 D107 -3.13196 0.00003 0.00160 -0.00049 0.00111 -3.13085 D108 -0.00113 -0.00001 0.00133 -0.00087 0.00046 -0.00067 D109 3.13927 -0.00000 0.00047 -0.00030 0.00017 3.13944 D110 -0.00003 0.00001 0.00025 0.00009 0.00033 0.00030 D111 0.00345 -0.00000 0.00042 -0.00030 0.00011 0.00356 D112 -3.13585 0.00000 0.00019 0.00009 0.00028 -3.13557 D113 -3.14006 0.00000 0.00031 -0.00013 0.00018 -3.13988 D114 0.00092 0.00000 -0.00019 0.00025 0.00006 0.00098 D115 -0.00076 -0.00001 0.00053 -0.00052 0.00001 -0.00075 D116 3.14021 -0.00000 0.00004 -0.00015 -0.00011 3.14011 D117 0.00060 -0.00000 -0.00037 0.00025 -0.00011 0.00048 D118 3.14122 -0.00000 -0.00056 0.00034 -0.00022 3.14100 D119 -3.14037 -0.00000 0.00013 -0.00013 0.00000 -3.14037 D120 0.00025 -0.00001 -0.00007 -0.00004 -0.00011 0.00015 D121 3.13135 -0.00002 -0.00084 0.00007 -0.00077 3.13058 D122 0.00035 0.00001 -0.00058 0.00045 -0.00013 0.00023 D123 -0.00930 -0.00002 -0.00065 -0.00001 -0.00066 -0.00996 D124 -3.14029 0.00001 -0.00039 0.00037 -0.00002 -3.14031 Item Value Threshold Converged? Maximum Force 0.000278 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.024073 0.000006 NO RMS Displacement 0.005385 0.000004 NO Predicted change in Energy=-3.968804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997394 7.977615 6.703803 2 9 0 -2.011501 10.803931 2.827719 3 9 0 2.459175 9.472644 0.051098 4 8 0 1.048538 8.393195 4.505668 5 7 0 1.084056 11.157694 5.096590 6 7 0 2.108102 10.874303 5.928140 7 7 0 2.704547 12.484362 4.454974 8 7 0 -0.529355 7.362832 6.476279 9 7 0 3.813726 4.273894 11.920209 10 6 0 3.052319 11.696627 5.505152 11 6 0 1.457744 12.110070 4.223992 12 6 0 -0.144025 10.402886 5.144931 13 6 0 -0.084574 9.167373 4.204223 14 6 0 -1.388143 8.322537 4.372110 15 6 0 -1.378452 7.100498 3.446505 16 6 0 -1.520333 7.873192 5.799127 17 6 0 -2.203144 7.289559 8.059147 18 6 0 -0.888563 7.033785 7.763344 19 6 0 3.018416 4.742018 11.211980 20 6 0 0.112060 6.450688 8.663309 21 6 0 -0.089878 6.417660 10.051398 22 6 0 0.857874 5.855029 10.891538 23 6 0 2.036079 5.319733 10.349742 24 6 0 2.253598 5.354583 8.965062 25 6 0 1.296324 5.916507 8.134031 26 6 0 0.061986 9.645134 2.768554 27 6 0 1.201088 9.321693 2.031622 28 6 0 1.347736 9.799347 0.737229 29 6 0 0.393037 10.601723 0.128621 30 6 0 -0.748654 10.931123 0.853574 31 6 0 -0.893231 10.452465 2.146745 32 1 0 4.024753 11.733034 5.977482 33 1 0 0.798583 12.495694 3.459339 34 1 0 0.849624 7.941487 5.351080 35 1 0 -2.242512 8.958327 4.125560 36 1 0 -2.741823 7.093856 8.975769 37 1 0 -0.986447 6.851360 10.483046 38 1 0 0.697983 5.834873 11.964616 39 1 0 3.166385 4.939419 8.550132 40 1 0 1.456064 5.938491 7.061370 41 1 0 1.968871 8.701965 2.477986 42 1 0 0.542078 10.958116 -0.884881 43 1 0 -1.527842 11.555361 0.429014 44 1 0 -0.973903 11.056929 4.874906 45 1 0 -0.275923 10.076791 6.177859 46 1 0 -0.499563 6.484121 3.648978 47 1 0 -2.275039 6.494952 3.601699 48 1 0 -1.349804 7.413540 2.399585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897353 0.000000 3 F 8.733140 5.428526 0.000000 4 O 4.623210 4.241580 4.795654 0.000000 5 N 5.417958 3.854271 5.494300 2.827172 0.000000 6 N 5.921026 5.156423 6.052068 3.049918 1.349242 7 N 7.607900 5.264306 5.340859 4.413908 2.190367 8 N 2.553614 5.229714 7.393617 2.726665 4.348289 9 N 9.344507 12.619352 13.028339 8.921341 10.069736 10 C 7.201864 5.797226 5.919850 3.990835 2.081209 11 C 6.563147 3.961217 5.037055 3.749927 1.344653 12 C 4.056321 3.002962 5.795613 2.422751 1.442309 13 C 4.018451 2.878564 4.879784 1.405050 2.474549 14 C 2.854025 2.988483 5.898791 2.441361 3.830764 15 C 3.741697 3.807763 5.646525 2.946723 5.024696 16 C 1.735238 4.202350 7.171790 2.922763 4.250219 17 C 1.714996 6.305186 9.520080 4.941525 5.877491 18 C 2.541774 6.311528 8.754092 4.026513 5.292393 19 C 8.184297 11.504029 12.134944 7.885819 9.071970 20 C 3.979934 7.583821 9.423977 4.683621 5.985162 21 C 4.700373 8.666807 10.762741 5.996153 6.956735 22 C 6.074997 9.886866 11.539776 6.874444 7.858170 23 C 6.759664 10.150870 11.112504 6.676422 7.910988 24 C 6.290191 9.249510 9.821376 5.529152 7.071704 25 C 4.972901 7.936345 8.906859 4.400046 6.061447 26 C 5.256102 2.376060 3.627786 2.357584 2.958415 27 C 6.423634 3.626503 2.351180 2.646939 3.574720 28 C 7.602557 4.082133 1.346406 4.033350 4.573692 29 C 7.849457 3.620472 2.355792 4.946293 5.046517 30 C 6.928579 2.346957 3.614042 4.796745 4.627456 31 C 5.596352 1.355648 4.073133 3.684505 3.620580 32 H 7.996329 6.871725 6.533178 4.709418 3.123249 33 H 6.734168 3.340296 4.848969 4.241200 2.133619 34 H 4.078077 4.769379 5.746730 0.978943 3.234766 35 H 2.859892 2.268041 6.242725 3.360783 4.104409 36 H 2.451158 7.217794 10.599941 6.003076 6.797070 37 H 4.426628 8.676265 11.294643 6.499805 7.200375 38 H 6.776674 10.747825 12.580425 7.893276 8.697773 39 H 7.115598 9.692730 9.658356 5.724642 7.411476 40 H 4.911128 7.322590 7.914568 3.566969 5.589171 41 H 6.560945 4.514857 2.593092 2.248076 3.697376 42 H 8.888159 4.508652 2.599605 5.991105 6.009291 43 H 7.371080 2.559758 4.514071 5.766814 5.363434 44 H 4.113582 2.309024 6.129037 3.364830 2.072316 45 H 3.477005 3.842448 6.736687 2.717520 2.046225 46 H 4.219199 4.649858 5.534450 2.602902 5.142540 47 H 3.513280 4.385863 6.624666 3.932767 5.937962 48 H 4.643170 3.480789 4.925811 3.338766 5.216915 6 7 8 9 10 6 N 0.000000 7 N 2.262357 0.000000 8 N 4.425728 6.385442 0.000000 9 N 9.076312 11.152211 7.618416 0.000000 10 C 1.321621 1.358068 5.705546 9.840207 0.000000 11 C 2.203227 1.322106 5.617618 11.233347 2.086858 12 C 2.430581 3.594850 3.341092 9.956542 3.467007 13 C 3.270065 4.341023 2.935378 9.933747 4.234340 14 C 4.599616 5.837616 2.466998 10.021216 5.690867 15 C 5.705802 6.831829 3.157423 10.332090 6.707769 16 C 4.710505 6.396816 1.304239 8.881148 5.967766 17 C 5.998202 8.003841 2.304867 7.759173 7.318814 18 C 5.205531 7.318780 1.376168 6.856241 6.509384 19 C 8.145708 10.281028 6.471646 1.163292 8.996423 20 C 5.570790 7.799763 2.454897 5.389635 6.792566 21 C 6.457092 8.713992 3.723971 4.829732 7.642594 22 C 7.168786 9.422718 4.867482 3.506453 8.243361 23 C 7.099929 9.301992 5.075373 2.592331 8.072643 24 C 6.301696 8.448550 4.239331 3.512092 7.268456 25 C 5.486773 7.658673 2.858864 4.834319 6.588195 26 C 3.959853 4.229463 4.393838 11.255158 4.543092 27 C 4.291401 4.258579 5.156214 11.405714 4.597040 28 C 5.355300 4.782454 6.511281 12.714983 5.407251 29 C 6.053939 5.254021 7.185679 13.812461 6.097351 30 C 5.823702 5.225632 6.663003 13.696876 6.055623 31 C 4.846122 4.732920 5.331332 12.484021 5.328621 32 H 2.100811 2.150690 6.331459 9.539356 1.081688 33 H 3.230902 2.150375 6.100133 12.176839 3.146932 34 H 3.243174 4.988132 1.871496 8.086445 4.356223 35 H 5.084103 6.083981 3.317588 10.926047 6.118561 36 H 6.863060 8.897083 3.348852 7.719918 8.173296 37 H 6.819638 9.038352 4.065060 5.634752 8.035401 38 H 7.988951 10.229210 5.827766 3.485181 9.034807 39 H 6.574013 8.597080 4.881832 3.495625 7.412474 40 H 5.106036 7.155449 2.512562 5.651351 6.174624 41 H 4.079461 4.330847 4.901098 10.590887 4.393814 42 H 6.991189 5.959845 8.262005 14.810566 6.905015 43 H 6.627543 5.914770 7.425880 14.615050 6.838495 44 H 3.262117 3.967984 4.050725 10.888860 4.125153 45 H 2.526254 4.200944 2.742054 9.130905 3.762126 46 H 5.591797 6.849733 2.960853 9.586597 6.575064 47 H 6.618381 7.835649 3.473304 10.545320 7.685135 48 H 6.031973 6.809965 4.158744 11.276601 6.882447 11 12 13 14 15 11 C 0.000000 12 C 2.515605 0.000000 13 C 3.322439 1.554013 0.000000 14 C 4.739875 2.544196 1.562442 0.000000 15 C 5.808985 3.913340 2.553474 1.533042 0.000000 16 C 5.413052 2.953227 2.505999 1.501920 2.480326 17 C 7.165741 4.735550 4.782778 3.914782 4.689598 18 C 6.618221 4.331428 4.226812 3.662094 4.345060 19 C 10.274039 8.880064 8.849914 8.889415 9.230248 20 C 7.317582 5.297587 5.225179 4.916179 5.464332 21 C 8.292004 6.321264 6.461456 6.129304 6.763971 22 C 9.161963 7.396641 7.521969 7.323670 7.872793 23 C 9.163404 7.594824 7.554397 7.514933 7.904735 24 C 8.291426 6.769590 6.532228 6.570102 6.833336 25 C 7.326301 5.580047 5.283787 5.210317 5.525321 26 C 3.184706 2.502758 1.520158 2.534468 3.001608 27 C 3.556319 3.559634 2.529216 3.630469 3.686411 28 C 4.184382 4.692275 3.804070 4.783132 4.696388 29 C 4.492302 5.048895 4.346953 5.135609 5.138589 30 C 4.197359 4.365817 3.844302 4.426483 4.668363 31 C 3.548195 3.090774 2.557069 3.119900 3.627739 32 H 3.131520 4.454340 5.158840 6.596071 7.553864 33 H 1.080690 2.847732 3.523143 4.798974 5.817885 34 H 4.360874 2.662390 1.921147 2.472080 3.049425 35 H 4.861591 2.743996 2.169466 1.093143 2.158528 36 H 8.085676 5.689776 5.841926 4.953361 5.694873 37 H 8.532518 6.466721 6.752845 6.298354 7.051854 38 H 9.993629 8.251292 8.481843 8.257515 8.858420 39 H 8.547115 7.239038 6.879771 7.045926 7.167483 40 H 6.792578 5.115061 4.578487 4.583156 4.738354 41 H 3.863285 3.803953 2.722707 3.873139 3.835009 42 H 5.316580 6.094067 5.431246 6.189344 6.109874 43 H 4.860379 5.048071 4.694434 5.100850 5.382692 44 H 2.728681 1.090589 2.193431 2.810924 4.225794 45 H 3.310200 1.091181 2.181489 2.752303 4.187384 46 H 5.984396 4.209632 2.771345 2.166164 1.092411 47 H 6.771298 4.711129 3.507565 2.172599 1.092996 48 H 5.767858 4.234031 2.816640 2.172234 1.093096 16 17 18 19 20 16 C 0.000000 17 C 2.431984 0.000000 18 C 2.227529 1.371512 0.000000 19 C 7.726802 6.610220 5.692957 0.000000 20 C 3.590510 2.535525 1.466692 4.226367 0.000000 21 C 4.716628 3.032353 2.500539 3.717017 1.403090 22 C 5.971725 4.410232 3.771618 2.451411 2.424057 23 C 6.314769 5.205579 4.263913 1.429054 2.797313 24 C 5.532548 4.942405 3.759922 2.451291 2.424600 25 C 4.148970 3.759942 2.481824 3.717364 1.402842 26 C 3.850700 6.218515 5.715822 10.201592 6.704859 27 C 4.868098 7.214529 6.515658 10.418977 7.308072 28 C 6.128516 8.515766 7.875002 11.751092 8.692707 29 C 6.577272 8.977963 8.524182 12.808966 9.494785 30 C 5.865571 8.203463 7.934339 12.640902 9.044727 31 C 4.515064 6.832009 6.575225 11.405642 7.713004 32 H 6.758563 7.928714 7.029432 8.791302 7.101128 33 H 5.676223 7.567856 7.155653 11.187072 8.005917 34 H 2.412904 4.132557 3.108735 7.020713 3.706392 35 H 2.121294 4.273107 4.332495 9.781205 5.694157 36 H 3.491483 1.081050 2.215436 6.611515 2.942099 37 H 4.823719 2.747300 2.727570 4.584713 2.163030 38 H 6.862137 5.077927 4.648140 2.673051 3.408983 39 H 6.175789 5.881842 4.631198 2.673256 3.409639 40 H 3.767661 4.026258 2.681364 4.593479 2.152882 41 H 4.887882 7.109849 6.235604 9.647040 6.839168 42 H 7.645016 10.049388 9.604109 13.824116 10.567391 43 H 6.511263 8.767670 8.639776 13.541140 9.826016 44 H 3.359904 5.083651 4.953388 9.796694 6.062077 45 H 2.558876 3.875834 3.485538 8.040824 4.413232 46 H 2.755835 4.795885 4.169108 8.521156 5.051605 47 H 2.701447 4.528291 4.419497 9.434502 5.596436 48 H 3.434712 5.724876 5.396932 10.191992 6.503720 21 22 23 24 25 21 C 0.000000 22 C 1.385865 0.000000 23 C 2.411253 1.402944 0.000000 24 C 2.793230 2.431008 1.402094 0.000000 25 C 2.418472 2.792823 2.410965 1.386630 0.000000 26 C 7.967401 8.998956 8.948774 7.849121 6.649406 27 C 8.626518 9.520172 9.268442 8.057191 6.988831 28 C 10.012806 10.904476 10.627378 9.395411 8.354147 29 C 10.779661 11.772322 11.621976 10.443986 9.319537 30 C 10.266708 11.362587 11.376275 10.291139 9.073773 31 C 8.911148 10.033653 10.110141 9.076363 7.824107 32 H 7.860038 8.290236 8.012610 7.262731 6.776948 33 H 9.010388 9.966922 10.025141 9.133757 8.086173 34 H 5.029682 5.920308 5.767832 4.660909 3.470576 35 H 6.797380 8.063579 8.383683 7.524809 6.151737 36 H 2.940583 4.261770 5.278604 5.289557 4.289674 37 H 1.085473 2.135664 3.391064 3.878467 3.406298 38 H 2.149598 1.085112 2.159557 3.412908 3.877894 39 H 3.878433 3.413172 2.158895 1.085222 2.150573 40 H 3.399971 3.877497 3.395978 2.145005 1.084713 41 H 8.173926 8.951381 8.567879 7.305353 6.340500 42 H 11.858217 12.838430 12.658600 11.460814 10.359898 43 H 11.002454 12.151125 12.247671 11.207723 9.956901 44 H 7.007167 8.161804 8.482290 7.724175 6.496135 45 H 5.331806 6.428650 6.736435 6.038727 4.858656 46 H 6.415858 7.395476 7.258479 6.092331 4.864473 47 H 6.810251 7.960301 8.093390 7.111586 5.799247 48 H 7.818532 8.911570 8.891188 7.767194 6.490530 26 27 28 29 30 26 C 0.000000 27 C 1.394716 0.000000 28 C 2.408986 1.387484 0.000000 29 C 2.827349 2.431632 1.387682 0.000000 30 C 2.445005 2.789185 2.385226 1.391948 0.000000 31 C 1.396735 2.382869 2.726762 2.397829 1.386473 32 H 5.509997 5.418252 6.194014 6.976991 7.048610 33 H 3.024145 3.503521 3.870624 3.852957 3.410548 34 H 3.192527 3.612105 4.998738 5.878725 5.632049 35 H 2.761137 4.046602 5.007792 5.061856 4.102368 36 H 7.273231 8.290415 9.587372 10.020205 9.201488 37 H 8.271503 9.072729 10.446051 11.098752 10.460771 38 H 9.974475 10.539232 11.924490 12.763488 12.309337 39 H 8.075128 8.096770 9.379117 10.520218 10.510235 40 H 5.840456 6.067078 7.410311 8.422516 8.265827 41 H 2.147139 1.082957 2.149486 3.407616 3.872054 42 H 3.911777 3.408543 2.150133 1.084627 2.165397 43 H 3.413205 3.873588 3.383420 2.165511 1.084923 44 H 2.739151 3.978176 4.908348 4.960136 4.029599 45 H 3.453096 4.465760 5.684514 6.108710 5.413074 46 H 3.329037 3.682373 4.783463 5.490382 5.258531 47 H 4.009921 4.747532 5.678795 6.003871 5.437063 48 H 2.666327 3.206788 3.966387 4.284773 3.889076 31 32 33 34 35 31 C 0.000000 32 H 6.364037 0.000000 33 H 2.959717 4.163035 0.000000 34 H 4.428353 4.984943 4.931743 0.000000 35 H 2.822891 7.099804 4.712226 3.478098 0.000000 36 H 7.831546 8.734887 8.493840 5.172556 5.220162 37 H 9.081330 8.321237 9.185711 5.558471 6.814296 38 H 10.965615 9.038888 10.803536 6.942599 8.936066 39 H 9.374300 7.314952 9.413816 4.961222 8.061304 40 H 7.074510 6.430374 7.510248 2.702750 5.605164 41 H 3.371290 5.065620 4.089622 3.175801 4.529455 42 H 3.392131 7.734439 4.615429 6.934108 6.071047 43 H 2.137689 7.851648 3.934380 6.552798 4.573816 44 H 2.795486 5.163269 2.686183 3.641149 2.564180 45 H 4.095373 4.612928 3.794207 2.551459 3.054565 46 H 4.261388 7.310435 6.153060 2.615602 3.063771 47 H 4.437138 8.530488 6.743614 3.862165 2.518672 48 H 3.083415 7.768220 5.618446 3.718540 2.482395 36 37 38 39 40 36 H 0.000000 37 H 2.326377 0.000000 38 H 4.727633 2.462844 0.000000 39 H 6.303148 4.963636 4.307383 0.000000 40 H 4.756264 4.301983 4.962585 2.477852 0.000000 41 H 8.185220 8.731530 9.991573 7.243048 5.376539 42 H 11.088234 12.183251 13.834071 11.494832 9.443248 43 H 9.717294 11.113248 13.067073 11.478633 9.189183 44 H 5.970643 7.009865 8.962649 8.250648 6.073202 45 H 4.775653 5.426129 7.240782 6.623424 4.572297 46 H 5.811558 6.861224 8.426475 6.312416 3.970720 47 H 5.427449 7.010023 8.900166 7.517696 5.118604 48 H 6.729496 8.111129 9.908353 8.021625 5.637456 41 42 43 44 45 41 H 0.000000 42 H 4.293580 0.000000 43 H 4.956527 2.523409 0.000000 44 H 4.466654 5.956770 4.507908 0.000000 45 H 4.540739 7.164367 6.066522 1.773566 0.000000 46 H 3.518980 6.454264 6.094506 4.757990 4.399151 47 H 4.913696 6.927148 6.019301 4.911787 4.843825 48 H 3.560868 5.189504 4.590156 4.420724 4.745681 46 47 48 46 H 0.000000 47 H 1.776138 0.000000 48 H 1.774179 1.773399 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327249 0.0737701 0.0661726 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9514411367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8970303003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.008738 0.001206 0.000308 Rot= 1.000000 -0.000000 -0.000070 0.000220 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2257 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3334 928. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383166 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000045612 -0.000080440 0.000007634 2 9 -0.000009964 -0.000063062 -0.000033307 3 9 0.000025893 -0.000006304 0.000003829 4 8 0.000056783 -0.000037501 0.000101123 5 7 0.000252956 0.000065867 0.000044631 6 7 -0.000037552 -0.000121420 0.000070158 7 7 0.000032823 0.000106592 -0.000113075 8 7 0.000114217 -0.000087713 -0.000025383 9 7 0.000241627 -0.000148981 -0.000130284 10 6 -0.000192073 -0.000026939 -0.000023315 11 6 0.000067124 0.000073590 -0.000020748 12 6 -0.000077123 0.000074634 0.000106208 13 6 0.000078403 -0.000010880 0.000004075 14 6 -0.000209583 -0.000051349 -0.000056717 15 6 0.000032644 0.000000247 -0.000038478 16 6 0.000008108 0.000133927 0.000070037 17 6 0.000000953 0.000089653 0.000021776 18 6 -0.000063978 -0.000001079 -0.000082648 19 6 -0.000473388 0.000290194 0.000320108 20 6 -0.000044688 0.000003469 -0.000018345 21 6 -0.000028341 0.000021631 0.000105164 22 6 -0.000053440 0.000003834 0.000170796 23 6 0.000224743 -0.000120244 -0.000267422 24 6 0.000038616 -0.000008607 -0.000079122 25 6 0.000118650 -0.000041405 -0.000064781 26 6 -0.000032650 0.000053397 0.000024055 27 6 -0.000026064 0.000001092 -0.000032692 28 6 0.000063800 -0.000027303 -0.000016958 29 6 -0.000091301 0.000039637 0.000057091 30 6 -0.000008781 0.000026053 -0.000043654 31 6 0.000017194 -0.000073665 -0.000013257 32 1 -0.000022245 -0.000009486 -0.000000133 33 1 0.000000006 -0.000001156 0.000034745 34 1 0.000013362 0.000008420 -0.000040603 35 1 -0.000008830 -0.000059297 0.000006753 36 1 -0.000010723 0.000002480 0.000003577 37 1 0.000022281 -0.000025059 0.000012621 38 1 -0.000034272 0.000011951 -0.000003590 39 1 -0.000001193 0.000001449 -0.000033982 40 1 0.000008865 -0.000003367 0.000009205 41 1 0.000009055 -0.000015467 -0.000008491 42 1 -0.000001841 0.000005740 -0.000015675 43 1 0.000015772 -0.000001901 -0.000004693 44 1 0.000046785 -0.000061446 0.000071132 45 1 -0.000030289 0.000041065 -0.000056628 46 1 -0.000009740 -0.000026566 -0.000010342 47 1 0.000025627 0.000042287 -0.000002102 48 1 -0.000002614 0.000013430 -0.000008293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473388 RMS 0.000088383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604680 RMS 0.000058949 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 5.02D-07 DEPred=-3.97D-06 R=-1.26D-01 Trust test=-1.26D-01 RLast= 2.39D-02 DXMaxT set to 6.31D-02 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00211 0.00308 0.00349 0.00791 0.00931 Eigenvalues --- 0.01129 0.01205 0.01292 0.01590 0.01651 Eigenvalues --- 0.01726 0.01801 0.01818 0.02032 0.02067 Eigenvalues --- 0.02071 0.02127 0.02134 0.02168 0.02170 Eigenvalues --- 0.02180 0.02192 0.02196 0.02201 0.02204 Eigenvalues --- 0.02217 0.02226 0.02231 0.02241 0.02245 Eigenvalues --- 0.02266 0.02315 0.02370 0.02466 0.02517 Eigenvalues --- 0.02541 0.03106 0.04507 0.04551 0.05048 Eigenvalues --- 0.05435 0.05524 0.05611 0.05634 0.05922 Eigenvalues --- 0.06796 0.07244 0.08260 0.09405 0.12590 Eigenvalues --- 0.15556 0.15955 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16032 0.16107 0.16314 0.17677 Eigenvalues --- 0.18668 0.19573 0.20951 0.21928 0.22002 Eigenvalues --- 0.22399 0.22862 0.23188 0.23490 0.23645 Eigenvalues --- 0.23899 0.24346 0.24589 0.24870 0.24989 Eigenvalues --- 0.24997 0.25002 0.25411 0.25631 0.25781 Eigenvalues --- 0.26651 0.28193 0.29157 0.30159 0.30491 Eigenvalues --- 0.30826 0.32999 0.33540 0.34439 0.34459 Eigenvalues --- 0.34559 0.34595 0.34835 0.34935 0.35288 Eigenvalues --- 0.35357 0.35370 0.35395 0.35425 0.35449 Eigenvalues --- 0.35644 0.35882 0.35911 0.36044 0.36243 Eigenvalues --- 0.39093 0.41122 0.41498 0.41699 0.42329 Eigenvalues --- 0.43029 0.43368 0.44399 0.45361 0.46552 Eigenvalues --- 0.46661 0.46760 0.46864 0.46938 0.47543 Eigenvalues --- 0.47773 0.47871 0.48894 0.49738 0.52142 Eigenvalues --- 0.52761 0.53907 0.54296 0.56086 0.59571 Eigenvalues --- 0.63972 0.64698 1.26256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.59743548D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56289 0.67834 0.02987 -0.12932 -0.04911 RFO-DIIS coefs: -0.03837 -0.02006 -0.03423 Iteration 1 RMS(Cart)= 0.00242189 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27913 0.00003 -0.00035 0.00029 -0.00006 3.27906 R2 3.24087 -0.00004 0.00010 -0.00017 -0.00007 3.24080 R3 2.56180 -0.00002 0.00002 -0.00007 -0.00005 2.56176 R4 2.54434 0.00002 0.00010 -0.00000 0.00010 2.54444 R5 2.65516 0.00009 0.00002 0.00013 0.00016 2.65532 R6 1.84993 -0.00004 0.00017 -0.00011 0.00006 1.84999 R7 2.54970 -0.00010 -0.00018 0.00010 -0.00008 2.54962 R8 2.54103 0.00009 0.00002 -0.00001 0.00001 2.54104 R9 2.72557 0.00014 -0.00015 0.00035 0.00020 2.72577 R10 2.49750 -0.00002 0.00001 -0.00000 0.00001 2.49751 R11 2.56638 0.00007 -0.00008 0.00012 0.00005 2.56642 R12 2.49842 -0.00007 -0.00017 0.00020 0.00002 2.49844 R13 2.46466 0.00005 0.00000 0.00007 0.00007 2.46473 R14 2.60058 -0.00000 -0.00008 0.00007 -0.00000 2.60058 R15 2.19830 0.00015 -0.00007 0.00012 0.00005 2.19835 R16 2.04409 -0.00002 -0.00006 0.00005 -0.00001 2.04408 R17 2.04221 -0.00003 0.00004 -0.00007 -0.00003 2.04218 R18 2.93666 0.00017 -0.00045 0.00066 0.00021 2.93687 R19 2.06091 -0.00009 0.00011 -0.00021 -0.00010 2.06082 R20 2.06203 -0.00006 0.00015 -0.00022 -0.00007 2.06196 R21 2.95259 0.00014 -0.00076 0.00099 0.00022 2.95281 R22 2.87268 0.00006 -0.00021 0.00029 0.00008 2.87276 R23 2.89703 0.00001 0.00001 0.00002 0.00003 2.89706 R24 2.83822 0.00000 -0.00042 0.00044 0.00001 2.83823 R25 2.06574 -0.00003 0.00016 -0.00022 -0.00007 2.06568 R26 2.06436 0.00000 0.00000 0.00001 0.00001 2.06437 R27 2.06546 -0.00004 0.00012 -0.00018 -0.00006 2.06540 R28 2.06565 0.00001 -0.00008 0.00009 0.00002 2.06567 R29 2.59178 0.00003 0.00005 -0.00002 0.00002 2.59181 R30 2.04289 0.00001 -0.00005 0.00006 0.00002 2.04290 R31 2.77165 0.00003 0.00002 -0.00000 0.00001 2.77166 R32 2.70052 -0.00010 0.00021 -0.00031 -0.00011 2.70041 R33 2.65146 0.00012 -0.00022 0.00034 0.00012 2.65158 R34 2.65099 0.00013 -0.00031 0.00045 0.00014 2.65112 R35 2.61891 -0.00003 0.00013 -0.00016 -0.00003 2.61887 R36 2.05125 -0.00002 0.00003 -0.00006 -0.00003 2.05122 R37 2.65118 0.00011 -0.00030 0.00042 0.00012 2.65130 R38 2.05056 0.00000 -0.00003 0.00003 0.00000 2.05057 R39 2.64957 0.00010 -0.00016 0.00025 0.00009 2.64967 R40 2.62035 -0.00003 0.00015 -0.00019 -0.00004 2.62032 R41 2.05077 0.00001 -0.00006 0.00008 0.00002 2.05079 R42 2.04981 -0.00001 0.00000 -0.00000 -0.00000 2.04981 R43 2.63563 0.00004 -0.00012 0.00015 0.00003 2.63566 R44 2.63945 -0.00002 0.00006 -0.00006 -0.00000 2.63944 R45 2.62196 0.00002 -0.00010 0.00011 0.00001 2.62198 R46 2.04649 0.00001 -0.00001 0.00003 0.00001 2.04650 R47 2.62234 0.00007 -0.00014 0.00018 0.00004 2.62237 R48 2.63040 -0.00005 0.00009 -0.00012 -0.00003 2.63037 R49 2.04965 0.00002 -0.00004 0.00006 0.00001 2.04966 R50 2.62005 0.00001 -0.00003 0.00003 0.00001 2.62006 R51 2.05021 -0.00001 0.00002 -0.00003 -0.00001 2.05020 A1 1.56446 -0.00001 -0.00019 0.00019 0.00000 1.56446 A2 1.85007 0.00002 0.00041 -0.00036 0.00005 1.85012 A3 1.91536 0.00008 0.00035 -0.00022 0.00013 1.91548 A4 2.11259 -0.00011 0.00009 -0.00008 0.00001 2.11259 A5 2.25111 0.00003 -0.00036 0.00028 -0.00009 2.25102 A6 1.78678 -0.00012 -0.00066 0.00047 -0.00019 1.78659 A7 1.78481 -0.00012 -0.00046 0.00028 -0.00018 1.78462 A8 1.96147 -0.00008 0.00005 -0.00020 -0.00014 1.96133 A9 2.01025 0.00015 0.00070 -0.00048 0.00022 2.01048 A10 2.12171 -0.00009 -0.00035 0.00020 -0.00016 2.12156 A11 2.15119 -0.00006 -0.00034 0.00028 -0.00007 2.15112 A12 1.92753 0.00001 0.00007 -0.00005 0.00002 1.92755 A13 2.14407 -0.00002 0.00027 -0.00029 -0.00002 2.14405 A14 2.21155 0.00000 -0.00033 0.00033 -0.00001 2.21154 A15 1.94251 0.00000 0.00032 -0.00021 0.00010 1.94261 A16 1.90262 0.00001 -0.00048 0.00052 0.00003 1.90266 A17 1.86612 -0.00000 -0.00011 0.00014 0.00003 1.86614 A18 1.93482 0.00003 0.00007 0.00011 0.00018 1.93500 A19 1.91777 -0.00002 -0.00020 0.00004 -0.00016 1.91761 A20 1.89824 -0.00003 0.00040 -0.00061 -0.00020 1.89803 A21 1.91670 -0.00009 -0.00040 0.00022 -0.00018 1.91652 A22 1.93035 0.00006 -0.00021 0.00034 0.00012 1.93047 A23 1.87343 0.00003 0.00031 -0.00027 0.00004 1.87347 A24 1.91021 0.00005 -0.00019 0.00027 0.00008 1.91029 A25 1.90235 0.00009 0.00055 -0.00034 0.00021 1.90256 A26 1.93035 -0.00013 -0.00003 -0.00025 -0.00028 1.93007 A27 1.94000 -0.00003 0.00032 -0.00034 -0.00003 1.93997 A28 1.91484 -0.00005 -0.00065 0.00053 -0.00012 1.91472 A29 1.88952 0.00004 -0.00011 0.00025 0.00014 1.88966 A30 1.91317 0.00009 -0.00059 0.00080 0.00020 1.91338 A31 1.90963 -0.00004 0.00046 -0.00061 -0.00015 1.90948 A32 1.89601 -0.00001 0.00060 -0.00064 -0.00005 1.89597 A33 1.92085 0.00005 -0.00007 0.00024 0.00017 1.92103 A34 1.92913 -0.00004 0.00018 -0.00033 -0.00015 1.92898 A35 1.92852 -0.00002 -0.00000 -0.00001 -0.00001 1.92851 A36 1.89763 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A73 2.07684 0.00003 -0.00010 0.00015 0.00005 2.07689 A74 2.13589 -0.00003 0.00017 -0.00017 -0.00000 2.13588 A75 2.06315 0.00002 -0.00011 0.00012 0.00000 2.06315 A76 2.10050 -0.00001 0.00009 -0.00005 0.00004 2.10054 A77 2.11954 -0.00001 0.00002 -0.00007 -0.00005 2.11949 A78 2.08243 -0.00002 0.00006 -0.00009 -0.00003 2.08240 A79 2.11931 -0.00000 -0.00001 -0.00003 -0.00003 2.11928 A80 2.08144 0.00002 -0.00006 0.00012 0.00006 2.08150 A81 2.08331 -0.00003 0.00011 -0.00015 -0.00004 2.08327 A82 2.05447 -0.00002 0.00002 -0.00005 -0.00003 2.05444 A83 2.14536 0.00004 -0.00013 0.00019 0.00006 2.14542 A84 3.13475 0.00060 0.00483 0.00277 0.00759 3.14234 A85 3.14104 0.00007 0.00071 -0.00003 0.00068 3.14172 D1 -0.00020 0.00005 0.00148 -0.00186 -0.00038 -0.00058 D2 3.13931 0.00003 0.00020 -0.00024 -0.00003 3.13928 D3 0.00847 -0.00005 -0.00168 0.00205 0.00037 0.00884 D4 -3.10959 -0.00001 -0.00064 0.00082 0.00018 -3.10941 D5 1.28246 -0.00001 0.00146 -0.00008 0.00138 1.28384 D6 -0.82764 -0.00004 0.00210 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D25 3.13999 -0.00001 0.00019 -0.00043 -0.00024 3.13974 D26 -0.00822 -0.00003 -0.00085 0.00112 0.00028 -0.00794 D27 3.13544 -0.00001 0.00042 -0.00049 -0.00007 3.13538 D28 0.01514 -0.00001 -0.00050 0.00052 0.00002 0.01516 D29 -3.13819 0.00000 0.00006 -0.00020 -0.00013 -3.13832 D30 0.94379 -0.00002 -0.00011 -0.00038 -0.00049 0.94330 D31 3.06599 0.00002 -0.00076 0.00036 -0.00040 3.06559 D32 -1.10401 -0.00006 -0.00058 0.00001 -0.00056 -1.10457 D33 3.06460 0.00002 -0.00046 0.00021 -0.00025 3.06435 D34 -1.09639 0.00006 -0.00110 0.00094 -0.00016 -1.09655 D35 1.01679 -0.00002 -0.00092 0.00060 -0.00032 1.01647 D36 -1.11985 -0.00001 -0.00004 -0.00045 -0.00049 -1.12035 D37 1.00234 0.00003 -0.00068 0.00029 -0.00040 1.00194 D38 3.11553 -0.00005 -0.00050 -0.00006 -0.00056 3.11497 D39 -1.04022 -0.00005 -0.00034 -0.00048 -0.00083 -1.04105 D40 1.07864 0.00000 -0.00132 0.00065 -0.00067 1.07797 D41 -3.13807 -0.00002 -0.00103 0.00032 -0.00071 -3.13878 D42 3.12901 -0.00000 0.00042 -0.00116 -0.00074 3.12827 D43 -1.03531 0.00005 -0.00057 -0.00002 -0.00059 -1.03590 D44 1.03116 0.00003 -0.00027 -0.00035 -0.00062 1.03054 D45 1.03288 -0.00006 -0.00012 -0.00076 -0.00088 1.03200 D46 -3.13145 -0.00001 -0.00110 0.00038 -0.00072 -3.13217 D47 -1.06497 -0.00003 -0.00081 0.00005 -0.00076 -1.06573 D48 -0.03219 -0.00002 -0.00144 -0.00063 -0.00207 -0.03427 D49 -3.13422 -0.00005 -0.00133 -0.00147 -0.00280 -3.13702 D50 2.04284 -0.00006 -0.00145 -0.00070 -0.00214 2.04069 D51 -1.05919 -0.00009 -0.00133 -0.00154 -0.00287 -1.06206 D52 -2.13951 -0.00003 -0.00136 -0.00073 -0.00209 -2.14160 D53 1.04165 -0.00006 -0.00124 -0.00157 -0.00281 1.03884 D54 1.00452 -0.00000 -0.00112 0.00157 0.00045 1.00497 D55 3.10087 0.00000 -0.00117 0.00161 0.00043 3.10130 D56 -1.08745 -0.00002 -0.00099 0.00127 0.00028 -1.08717 D57 -1.11531 0.00002 -0.00012 0.00060 0.00048 -1.11483 D58 0.98103 0.00003 -0.00017 0.00063 0.00047 0.98150 D59 3.07590 0.00001 0.00001 0.00030 0.00031 3.07621 D60 3.09042 0.00001 -0.00076 0.00127 0.00051 3.09093 D61 -1.09642 0.00001 -0.00081 0.00131 0.00049 -1.09593 D62 0.99844 -0.00001 -0.00063 0.00097 0.00034 0.99878 D63 2.34266 0.00001 0.00071 -0.00157 -0.00086 2.34180 D64 -0.80120 -0.00001 -0.00068 0.00020 -0.00048 -0.80169 D65 -1.80563 -0.00000 0.00029 -0.00114 -0.00085 -1.80647 D66 1.33369 -0.00003 -0.00110 0.00063 -0.00047 1.33323 D67 0.28021 -0.00000 0.00086 -0.00180 -0.00094 0.27927 D68 -2.86365 -0.00003 -0.00053 -0.00003 -0.00056 -2.86422 D69 -0.01497 0.00004 0.00160 -0.00190 -0.00030 -0.01527 D70 3.13935 0.00003 0.00099 -0.00112 -0.00014 3.13921 D71 3.10069 0.00000 0.00045 -0.00055 -0.00010 3.10059 D72 -0.02818 -0.00001 -0.00016 0.00023 0.00007 -0.02811 D73 2.85190 0.00000 -0.00035 0.00080 0.00045 2.85235 D74 -0.28760 0.00000 -0.00040 0.00090 0.00050 -0.28711 D75 -0.30304 0.00001 0.00030 -0.00002 0.00028 -0.30276 D76 2.84065 0.00001 0.00024 0.00009 0.00032 2.84097 D77 3.13296 -0.00000 0.00005 -0.00004 0.00002 3.13298 D78 -0.02863 0.00001 -0.00011 0.00027 0.00016 -0.02847 D79 -0.01071 -0.00000 0.00011 -0.00014 -0.00003 -0.01074 D80 3.11088 0.00000 -0.00005 0.00017 0.00012 3.11100 D81 -3.13634 -0.00000 -0.00002 -0.00002 -0.00004 -3.13637 D82 -0.00367 -0.00000 0.00001 -0.00004 -0.00003 -0.00370 D83 0.00730 0.00000 -0.00007 0.00008 0.00001 0.00731 D84 3.13997 0.00000 -0.00005 0.00006 0.00001 3.13998 D85 0.00683 0.00000 -0.00007 0.00012 0.00005 0.00688 D86 3.13831 0.00000 -0.00015 0.00023 0.00008 3.13839 D87 -3.11498 -0.00000 0.00010 -0.00019 -0.00010 -3.11508 D88 0.01650 -0.00000 0.00001 -0.00008 -0.00007 0.01643 D89 3.13832 -0.00000 -0.00014 0.00009 -0.00004 3.13827 D90 0.00054 -0.00000 -0.00001 -0.00004 -0.00005 0.00049 D91 0.00678 -0.00000 -0.00006 -0.00001 -0.00007 0.00671 D92 -3.13099 -0.00000 0.00007 -0.00015 -0.00008 -3.13107 D93 3.14152 0.00000 0.00017 -0.00015 0.00002 3.14154 D94 0.00378 0.00000 0.00008 -0.00003 0.00005 0.00383 D95 -0.00390 0.00000 0.00005 -0.00002 0.00003 -0.00387 D96 3.14155 0.00000 -0.00005 0.00011 0.00006 -3.14158 D97 -0.00009 -0.00000 -0.00001 -0.00000 -0.00001 -0.00010 D98 -3.13270 -0.00000 -0.00003 0.00002 -0.00001 -3.13272 D99 3.13763 -0.00000 0.00009 -0.00013 -0.00004 3.13759 D100 0.00502 -0.00000 0.00007 -0.00011 -0.00004 0.00498 D101 -3.10363 0.00000 -0.00001 -0.00013 -0.00015 -3.10378 D102 0.03229 -0.00001 -0.00009 -0.00010 -0.00018 0.03211 D103 0.00041 0.00003 -0.00012 0.00067 0.00054 0.00095 D104 3.13633 0.00002 -0.00020 0.00070 0.00051 3.13683 D105 -0.02766 -0.00002 -0.00047 0.00052 0.00004 -0.02762 D106 3.10251 0.00000 0.00025 -0.00007 0.00018 3.10269 D107 -3.13085 -0.00006 -0.00036 -0.00031 -0.00066 -3.13151 D108 -0.00067 -0.00003 0.00036 -0.00089 -0.00053 -0.00120 D109 3.13944 -0.00001 0.00008 -0.00031 -0.00023 3.13921 D110 0.00030 -0.00001 -0.00017 -0.00004 -0.00021 0.00009 D111 0.00356 -0.00000 0.00015 -0.00034 -0.00019 0.00337 D112 -3.13557 -0.00000 -0.00010 -0.00008 -0.00017 -3.13574 D113 -3.13988 -0.00001 -0.00002 -0.00014 -0.00015 -3.14004 D114 0.00098 0.00000 -0.00008 0.00016 0.00008 0.00106 D115 -0.00075 -0.00001 0.00023 -0.00041 -0.00017 -0.00093 D116 3.14011 0.00000 0.00017 -0.00011 0.00006 3.14017 D117 0.00048 0.00001 -0.00000 0.00020 0.00020 0.00068 D118 3.14100 0.00002 0.00005 0.00019 0.00024 3.14124 D119 -3.14037 -0.00000 0.00006 -0.00010 -0.00004 -3.14041 D120 0.00015 0.00000 0.00011 -0.00011 0.00000 0.00015 D121 3.13058 0.00004 0.00041 -0.00012 0.00029 3.13087 D122 0.00023 0.00001 -0.00030 0.00046 0.00016 0.00039 D123 -0.00996 0.00003 0.00036 -0.00011 0.00025 -0.00971 D124 -3.14031 0.00000 -0.00035 0.00047 0.00012 -3.14019 Item Value Threshold Converged? Maximum Force 0.000605 0.000002 NO RMS Force 0.000059 0.000001 NO Maximum Displacement 0.015519 0.000006 NO RMS Displacement 0.002422 0.000004 NO Predicted change in Energy=-3.526411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997222 7.980059 6.704958 2 9 0 -2.014184 10.798192 2.824334 3 9 0 2.462361 9.474408 0.053592 4 8 0 1.048497 8.394173 4.507248 5 7 0 1.084244 11.158773 5.097032 6 7 0 2.108128 10.874507 5.928411 7 7 0 2.704770 12.486067 4.456684 8 7 0 -0.529657 7.363429 6.476535 9 7 0 3.817853 4.269596 11.911997 10 6 0 3.052301 11.697275 5.506180 11 6 0 1.457974 12.111950 4.225314 12 6 0 -0.144202 10.404319 5.144855 13 6 0 -0.084582 9.168166 4.204818 14 6 0 -1.388396 8.323476 4.372637 15 6 0 -1.378859 7.101505 3.446917 16 6 0 -1.520643 7.874309 5.799712 17 6 0 -2.203090 7.291251 8.059941 18 6 0 -0.888735 7.034725 7.763722 19 6 0 3.017829 4.740629 11.210998 20 6 0 0.111800 6.450967 8.663367 21 6 0 -0.089950 6.417674 10.051542 22 6 0 0.857716 5.854444 10.891348 23 6 0 2.035642 5.318881 10.349045 24 6 0 2.253030 5.353958 8.964301 25 6 0 1.295805 5.916468 8.133642 26 6 0 0.062354 9.644790 2.768765 27 6 0 1.202737 9.322881 2.033119 28 6 0 1.349495 9.799413 0.738319 29 6 0 0.393539 10.598972 0.127937 30 6 0 -0.749632 10.926447 0.851396 31 6 0 -0.894267 10.448929 2.144985 32 1 0 4.024693 11.733154 5.978622 33 1 0 0.798779 12.498392 3.461129 34 1 0 0.848793 7.941998 5.352259 35 1 0 -2.242716 8.959256 4.126045 36 1 0 -2.741678 7.095882 8.976697 37 1 0 -0.986293 6.851477 10.483515 38 1 0 0.697900 5.834041 11.964434 39 1 0 3.165549 4.938549 8.549005 40 1 0 1.455385 5.938670 7.060964 41 1 0 1.971459 8.705245 2.480783 42 1 0 0.542636 10.954542 -0.885855 43 1 0 -1.529912 11.548270 0.425315 44 1 0 -0.973696 11.058506 4.874205 45 1 0 -0.276933 10.078702 6.177787 46 1 0 -0.500358 6.484616 3.649543 47 1 0 -2.275779 6.496437 3.601833 48 1 0 -1.349845 7.414643 2.400027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895660 0.000000 3 F 8.733888 5.428524 0.000000 4 O 4.622690 4.241642 4.795932 0.000000 5 N 5.417381 3.859460 5.492957 2.827037 0.000000 6 N 5.919919 5.160870 6.049732 3.048701 1.349198 7 N 7.607336 5.270865 5.340044 4.414679 2.190402 8 N 2.553680 5.228766 7.393416 2.726004 4.348832 9 N 9.344840 12.618275 13.021106 8.916938 10.068621 10 C 7.200798 5.802579 5.917760 3.990436 2.081018 11 C 6.562768 3.967945 5.036733 3.750869 1.344660 12 C 4.055944 3.006126 5.794814 2.422759 1.442417 13 C 4.018180 2.878557 4.879896 1.405133 2.474816 14 C 2.854116 2.985477 5.899756 2.441632 3.831136 15 C 3.742431 3.802203 5.648035 2.947431 5.025056 16 C 1.735205 4.200661 7.172345 2.922534 4.250518 17 C 1.714958 6.304436 9.520202 4.940738 5.877340 18 C 2.541722 6.310933 8.753742 4.025617 5.292604 19 C 8.184078 11.504406 12.132803 7.884600 9.072591 20 C 3.979887 7.583699 9.423087 4.682604 5.985636 21 C 4.700308 8.667419 10.761827 5.995149 6.957293 22 C 6.074919 9.887628 11.538457 6.873381 7.858837 23 C 6.759508 10.151119 11.110663 6.675213 7.911582 24 C 6.290165 9.249216 9.819504 5.528031 7.072319 25 C 4.972889 7.935743 8.905448 4.398968 6.061973 26 C 5.256040 2.376013 3.627840 2.357720 2.959262 27 C 6.424088 3.626451 2.351200 2.647187 3.573808 28 C 7.602946 4.082078 1.346458 4.033624 4.573467 29 C 7.849406 3.620411 2.355886 4.946562 5.048005 30 C 6.927991 2.346918 3.614112 4.796971 4.630605 31 C 5.595632 1.355623 4.073152 3.684649 3.623944 32 H 7.995034 6.876898 6.530605 4.708659 3.123036 33 H 6.734047 3.347977 4.850082 4.242798 2.133600 34 H 4.077140 4.769160 5.746978 0.978973 3.235463 35 H 2.859877 2.264590 6.244037 3.361059 4.104797 36 H 2.451096 7.217197 10.600058 6.002247 6.796806 37 H 4.426627 8.677337 11.294081 6.498927 7.200981 38 H 6.776533 10.748936 12.579100 7.892200 8.698462 39 H 7.115548 9.692106 9.656114 5.723552 7.412094 40 H 4.911182 7.321332 7.913198 3.566023 5.589656 41 H 6.561809 4.514843 2.593039 2.248374 3.694822 42 H 8.888115 4.508578 2.599750 5.991405 6.010822 43 H 7.370145 2.559770 4.514125 5.767035 5.367537 44 H 4.113776 2.313515 6.128145 3.364906 2.072396 45 H 3.475944 3.844654 6.736072 2.717555 2.046311 46 H 4.219744 4.645383 5.536011 2.604039 5.143339 47 H 3.514399 4.379274 6.626333 3.933445 5.938245 48 H 4.643918 3.474160 4.927607 3.339447 5.217004 6 7 8 9 10 6 N 0.000000 7 N 2.262541 0.000000 8 N 4.425609 6.386136 0.000000 9 N 9.074762 11.150383 7.616882 0.000000 10 C 1.321624 1.358091 5.705632 9.838241 0.000000 11 C 2.203294 1.322118 5.618462 11.231947 2.086732 12 C 2.430642 3.594982 3.341999 9.956250 3.466976 13 C 3.269610 4.341934 2.935279 9.931042 4.234380 14 C 4.599333 5.838513 2.466883 10.019028 5.690978 15 C 5.705474 6.832947 3.157267 10.328751 6.707969 16 C 4.710173 6.397355 1.304278 8.879950 5.967667 17 C 5.997478 8.003541 2.304943 7.760186 7.318052 18 C 5.205140 7.318942 1.376166 6.856100 6.509043 19 C 8.146025 10.281565 6.471389 1.163319 8.996725 20 C 5.570728 7.800135 2.454850 5.389509 6.792505 21 C 6.457175 8.714258 3.724039 4.831817 7.642529 22 C 7.169052 9.423107 4.867485 3.509398 8.243477 23 C 7.100157 9.302484 5.075162 2.592315 8.072846 24 C 6.301910 8.449239 4.239139 3.509049 7.268776 25 C 5.486808 7.659297 2.858673 4.832068 6.588366 26 C 3.959894 4.231346 4.393478 11.251452 4.543778 27 C 4.289589 4.258581 5.156024 11.400295 4.595736 28 C 5.354289 4.783421 6.510942 12.709160 5.406841 29 C 6.054853 5.257468 7.185105 13.807643 6.099245 30 C 5.826283 5.231005 6.662258 13.693520 6.059364 31 C 4.848691 4.737821 5.330626 12.481296 5.332110 32 H 2.100718 2.150667 6.331233 9.536897 1.081681 33 H 3.230926 2.150368 6.101251 12.175593 3.146805 34 H 3.243067 4.989516 1.870525 8.082822 4.356747 35 H 5.083950 6.084845 3.317535 10.924489 6.118719 36 H 6.862264 8.896540 3.348945 7.722132 8.172363 37 H 6.819764 9.038542 4.065279 5.637951 8.035289 38 H 7.989280 10.229530 5.827774 3.490608 9.034919 39 H 6.574287 8.597932 4.881570 3.490374 7.412961 40 H 5.106000 7.156231 2.512347 5.647972 6.174871 41 H 4.075600 4.328573 4.901234 10.584515 4.390158 42 H 6.992238 5.963482 8.261398 14.805423 6.907111 43 H 6.631241 5.921480 7.425003 14.612376 6.843542 44 H 3.262337 3.967791 4.051941 10.889388 4.125054 45 H 2.526659 4.200971 2.743324 9.132040 3.762265 46 H 5.591831 6.851404 2.960584 9.582349 6.575736 47 H 6.618089 7.836600 3.473403 10.542770 7.685291 48 H 6.031395 6.810953 4.158515 11.272710 6.882443 11 12 13 14 15 11 C 0.000000 12 C 2.515656 0.000000 13 C 3.323516 1.554123 0.000000 14 C 4.740892 2.544455 1.562560 0.000000 15 C 5.810171 3.913561 2.553558 1.533057 0.000000 16 C 5.413732 2.953706 2.505998 1.501927 2.480519 17 C 7.165675 4.735815 4.782558 3.914771 4.689921 18 C 6.618579 4.332085 4.226586 3.661966 4.345053 19 C 10.274692 8.881098 8.849553 8.889026 9.229602 20 C 7.318144 5.298533 5.224978 4.916019 5.464121 21 C 8.292513 6.322330 6.461378 6.129274 6.763873 22 C 9.162571 7.397796 7.521859 7.323574 7.872546 23 C 9.164036 7.595853 7.554063 7.514591 7.904171 24 C 8.292199 6.770600 6.531867 6.569733 6.832719 25 C 7.327027 5.580974 5.283433 5.209970 5.524811 26 C 3.186874 2.503069 1.520201 2.534355 3.000881 27 C 3.556651 3.559024 2.529309 3.631270 3.687543 28 C 4.185538 4.691973 3.804165 4.783587 4.696715 29 C 4.495623 5.049409 4.347041 5.135237 5.137052 30 C 4.202650 4.367260 3.844384 4.425225 4.665066 31 C 3.553371 3.092541 2.557119 3.118357 3.624239 32 H 3.131393 4.454284 5.158651 6.595955 7.553812 33 H 1.080673 2.847682 3.524742 4.800470 5.819683 34 H 4.362293 2.663096 1.921275 2.471882 3.049457 35 H 4.862555 2.744075 2.169652 1.093108 2.158403 36 H 8.085398 5.689961 5.841691 4.953356 5.695242 37 H 8.533000 6.467851 6.752937 6.298515 7.051974 38 H 9.994190 8.252468 8.481763 8.257439 8.858187 39 H 8.547970 7.239981 6.879315 7.045438 7.166681 40 H 6.793401 5.115875 4.578069 4.582738 4.737769 41 H 3.861696 3.802651 2.722848 3.874724 3.837972 42 H 5.319914 6.094584 5.431344 6.188952 6.108269 43 H 4.866743 5.050037 4.694520 5.099085 5.378347 44 H 2.728337 1.090538 2.193624 2.811394 4.226011 45 H 3.310008 1.091143 2.181440 2.752224 4.187553 46 H 5.986106 4.210330 2.771758 2.166306 1.092416 47 H 6.772269 4.711272 3.507574 2.172478 1.092964 48 H 5.768900 4.233890 2.816559 2.172246 1.093104 16 17 18 19 20 16 C 0.000000 17 C 2.431939 0.000000 18 C 2.227452 1.371524 0.000000 19 C 7.726557 6.610055 5.692788 0.000000 20 C 3.590444 2.535530 1.466699 4.226190 0.000000 21 C 4.716643 3.032321 2.500586 3.716868 1.403153 22 C 5.971700 4.410194 3.771631 2.451295 2.424073 23 C 6.314570 5.205486 4.263801 1.428996 2.797194 24 C 5.532395 4.942466 3.759928 2.451273 2.424636 25 C 4.148825 3.760017 2.481845 3.717268 1.402914 26 C 3.850601 6.218355 5.715471 10.200830 6.704423 27 C 4.868509 7.214552 6.515345 10.417535 7.307408 28 C 6.128738 8.515744 7.874609 11.749538 8.691972 29 C 6.576999 8.977762 8.523691 12.807862 9.494151 30 C 5.864797 8.203068 7.933795 12.640390 9.044273 31 C 4.514205 6.831593 6.574726 11.405340 7.712664 32 H 6.758213 7.927652 7.028769 8.791299 7.100710 33 H 5.677221 7.568000 7.156233 11.187830 8.006658 34 H 2.412265 4.131465 3.107620 7.019851 3.705370 35 H 2.121240 4.273096 4.332410 9.780935 5.694080 36 H 3.491434 1.081059 2.215502 6.611448 2.942181 37 H 4.823870 2.747309 2.727705 4.584528 2.163135 38 H 6.862100 5.077821 4.648122 2.673067 3.408981 39 H 6.175572 5.881893 4.631182 2.673424 3.409673 40 H 3.767518 4.026396 2.681437 4.593399 2.152990 41 H 4.888816 7.110081 6.235447 9.645192 6.838454 42 H 7.644721 10.049178 9.603591 13.822921 10.566714 43 H 6.510163 8.767149 8.639179 13.540933 9.825641 44 H 3.360778 5.084539 4.954527 9.798101 6.063453 45 H 2.559122 3.875883 3.486444 8.042617 4.414712 46 H 2.755986 4.795996 4.168924 8.520254 5.051169 47 H 2.701747 4.528990 4.419837 9.434222 5.596582 48 H 3.434869 5.725197 5.396868 10.191179 6.503423 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411223 1.403007 0.000000 24 C 2.793410 2.431234 1.402143 0.000000 25 C 2.418649 2.792975 2.410908 1.386611 0.000000 26 C 7.967202 8.998649 8.948072 7.848246 6.648586 27 C 8.625912 9.519312 9.267165 8.055851 6.987753 28 C 10.012207 10.903607 10.626007 9.393893 8.352901 29 C 10.779376 11.771875 11.620969 10.442663 9.318329 30 C 10.266786 11.362633 11.375758 10.290181 9.072751 31 C 8.911318 10.033823 10.109815 9.075642 7.823275 32 H 7.859598 8.289985 8.012479 7.262727 6.776782 33 H 9.011022 9.967632 10.025896 9.134697 8.087097 34 H 5.028723 5.919415 5.766907 4.660115 3.469681 35 H 6.797466 8.063613 8.383460 7.524534 6.151465 36 H 2.940565 4.261772 5.278623 5.289760 4.289875 37 H 1.085457 2.135596 3.391021 3.878632 3.406481 38 H 2.149533 1.085113 2.159728 3.413167 3.878047 39 H 3.878621 3.413433 2.159047 1.085230 2.150533 40 H 3.400156 3.877647 3.395926 2.144951 1.084711 41 H 8.173052 8.950145 8.566278 7.303862 6.339448 42 H 11.857908 12.837943 12.657516 11.459387 10.358609 43 H 11.002761 12.151472 12.247402 11.206891 9.955912 44 H 7.008791 8.163477 8.483707 7.725446 6.497317 45 H 5.333298 6.430353 6.738196 6.040577 4.860357 46 H 6.415490 7.394946 7.257655 6.091484 4.863758 47 H 6.810492 7.960401 8.093198 7.111359 5.799127 48 H 7.818373 8.911233 8.890479 7.766390 6.489864 26 27 28 29 30 26 C 0.000000 27 C 1.394731 0.000000 28 C 2.409015 1.387491 0.000000 29 C 2.827387 2.431653 1.387701 0.000000 30 C 2.445050 2.789201 2.385231 1.391931 0.000000 31 C 1.396734 2.382840 2.726729 2.397799 1.386476 32 H 5.510406 5.416626 6.193288 6.978694 7.052191 33 H 3.027332 3.505177 3.873174 3.857744 3.417499 34 H 3.192558 3.612312 4.998914 5.878802 5.632022 35 H 2.761434 4.047679 5.008646 5.061954 4.101520 36 H 7.273098 8.290429 9.587370 10.020070 9.201196 37 H 8.271616 9.072424 10.445817 11.098903 10.461315 38 H 9.974270 10.538400 11.923691 12.763223 12.309653 39 H 8.074014 8.095169 9.377253 10.518499 10.508889 40 H 5.839421 6.065965 7.408940 8.420974 8.264306 41 H 2.147175 1.082963 2.149471 3.407627 3.872077 42 H 3.911824 3.408587 2.150182 1.084635 2.165360 43 H 3.413254 3.873599 3.383409 2.165471 1.084917 44 H 2.739502 3.977565 4.907961 4.960601 4.031208 45 H 3.453235 4.465307 5.684285 6.109084 5.414108 46 H 3.328530 3.683626 4.783833 5.488961 5.255628 47 H 4.009114 4.748655 5.679082 6.002000 5.433140 48 H 2.665301 3.208063 3.966717 4.282725 3.884750 31 32 33 34 35 31 C 0.000000 32 H 6.367274 0.000000 33 H 2.966301 4.162917 0.000000 34 H 4.428269 4.985131 4.933518 0.000000 35 H 2.821709 7.099786 4.713629 3.477907 0.000000 36 H 7.831229 8.733643 8.493731 5.171455 5.220149 37 H 9.081917 8.320745 9.186297 5.557568 6.814599 38 H 10.966028 9.038641 10.804164 6.941693 8.936136 39 H 9.373253 7.315166 9.414846 4.960570 8.060892 40 H 7.073200 6.430307 7.511318 2.702027 5.604787 41 H 3.371288 5.061510 4.089526 3.176209 4.531080 42 H 3.392097 7.736408 4.620103 6.934206 6.071120 43 H 2.137723 7.856655 3.942296 6.552725 4.572361 44 H 2.797594 5.163214 2.685466 3.641788 2.564567 45 H 4.096543 4.613118 3.793717 2.552305 3.054032 46 H 4.258478 7.310803 6.155385 2.615992 3.063773 47 H 4.433190 8.530432 6.745085 3.862200 2.518207 48 H 3.078878 7.767981 5.620234 3.718573 2.482375 36 37 38 39 40 36 H 0.000000 37 H 2.326287 0.000000 38 H 4.727527 2.462682 0.000000 39 H 6.303359 4.963810 4.307708 0.000000 40 H 4.756523 4.302193 4.962736 2.477735 0.000000 41 H 8.185391 8.730892 9.990265 7.241352 5.375717 42 H 11.088098 12.183404 13.833783 11.492973 9.441611 43 H 9.716907 11.114080 13.067778 11.477374 9.187570 44 H 5.971482 7.011677 8.964408 8.251750 6.074131 45 H 4.775572 5.427473 7.242425 6.625295 4.573925 46 H 5.811690 6.861042 8.425941 6.311412 3.969985 47 H 5.428220 7.010448 8.900260 7.517285 5.118425 48 H 6.729889 8.111233 9.908049 8.020583 5.636679 41 42 43 44 45 41 H 0.000000 42 H 4.293614 0.000000 43 H 4.956545 2.523318 0.000000 44 H 4.465450 5.957210 4.510195 0.000000 45 H 4.539768 7.164763 6.067991 1.773365 0.000000 46 H 3.522368 6.452744 6.090667 4.758604 4.399931 47 H 4.916769 6.925136 6.013951 4.911906 4.843919 48 H 3.564160 5.187426 4.584625 4.420495 4.745506 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774223 1.773356 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325946 0.0737862 0.0661819 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8931438525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8387397415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000056 0.000521 -0.000939 Rot= 1.000000 -0.000028 -0.000010 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2024 954. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383472 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000056235 -0.000105669 -0.000027755 2 9 0.000011731 0.000002750 -0.000002681 3 9 -0.000008928 0.000003164 0.000015196 4 8 -0.000014364 -0.000025298 0.000040365 5 7 0.000098798 0.000018923 -0.000002250 6 7 -0.000023604 -0.000050075 0.000033172 7 7 -0.000003572 0.000042832 -0.000067691 8 7 0.000024464 -0.000093096 0.000007168 9 7 0.000035813 -0.000036739 0.000077028 10 6 -0.000089934 -0.000026184 0.000008949 11 6 0.000051376 0.000065587 -0.000017240 12 6 -0.000017762 0.000028927 0.000052972 13 6 0.000091279 -0.000025734 -0.000007224 14 6 -0.000160585 -0.000051571 -0.000011173 15 6 0.000034420 0.000002341 -0.000016286 16 6 0.000064981 0.000150087 0.000029201 17 6 0.000021485 0.000110091 0.000033140 18 6 -0.000044760 -0.000038157 -0.000052741 19 6 -0.000047725 0.000064494 -0.000138780 20 6 -0.000031330 0.000002033 0.000004049 21 6 -0.000026848 0.000012714 0.000049134 22 6 -0.000027356 0.000005581 0.000055930 23 6 -0.000000587 -0.000013278 0.000036931 24 6 0.000057069 -0.000020803 -0.000034114 25 6 0.000066279 -0.000022711 -0.000018904 26 6 -0.000029430 0.000042528 0.000020526 27 6 -0.000009911 0.000023359 -0.000014726 28 6 0.000080963 -0.000024824 -0.000022809 29 6 -0.000072372 0.000018721 0.000039627 30 6 -0.000000173 0.000018377 -0.000035406 31 6 0.000034157 -0.000032779 0.000008897 32 1 -0.000012293 -0.000003717 0.000000390 33 1 -0.000013144 -0.000010682 0.000020265 34 1 0.000017563 0.000025687 -0.000040013 35 1 0.000002578 -0.000060608 0.000017201 36 1 0.000001087 0.000005140 0.000002387 37 1 0.000009095 -0.000012330 -0.000000751 38 1 -0.000016249 0.000005998 -0.000005156 39 1 -0.000000529 0.000001849 -0.000011094 40 1 0.000001532 -0.000002255 0.000009960 41 1 0.000007636 -0.000010024 -0.000003417 42 1 0.000004109 0.000003547 -0.000010342 43 1 0.000009446 -0.000001857 -0.000001378 44 1 0.000005398 -0.000030539 0.000012515 45 1 -0.000027499 0.000029981 -0.000023639 46 1 -0.000005193 -0.000015147 -0.000009148 47 1 0.000010540 0.000021596 -0.000001721 48 1 -0.000001416 0.000007770 0.000001433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160585 RMS 0.000041208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120482 RMS 0.000024107 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.06D-06 DEPred=-3.53D-06 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 1.0607D-01 3.4374D-02 Trust test= 8.68D-01 RLast= 1.15D-02 DXMaxT set to 6.31D-02 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00220 0.00332 0.00344 0.00794 0.00954 Eigenvalues --- 0.01132 0.01206 0.01325 0.01609 0.01671 Eigenvalues --- 0.01727 0.01802 0.01883 0.02048 0.02067 Eigenvalues --- 0.02122 0.02127 0.02135 0.02169 0.02170 Eigenvalues --- 0.02180 0.02195 0.02199 0.02201 0.02204 Eigenvalues --- 0.02217 0.02226 0.02232 0.02243 0.02246 Eigenvalues --- 0.02276 0.02369 0.02464 0.02509 0.02540 Eigenvalues --- 0.02951 0.03708 0.04551 0.04598 0.05055 Eigenvalues --- 0.05426 0.05578 0.05614 0.05635 0.05925 Eigenvalues --- 0.06822 0.08240 0.08510 0.09413 0.12623 Eigenvalues --- 0.15689 0.15971 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16015 0.16046 0.16076 0.16373 0.17536 Eigenvalues --- 0.18883 0.19613 0.21345 0.22020 0.22235 Eigenvalues --- 0.22490 0.22968 0.23243 0.23473 0.23675 Eigenvalues --- 0.23911 0.24332 0.24640 0.24965 0.24997 Eigenvalues --- 0.25000 0.25060 0.25406 0.25738 0.25969 Eigenvalues --- 0.26426 0.28025 0.29168 0.30079 0.30469 Eigenvalues --- 0.30790 0.33119 0.33710 0.34439 0.34488 Eigenvalues --- 0.34543 0.34587 0.34765 0.34937 0.35289 Eigenvalues --- 0.35360 0.35368 0.35392 0.35429 0.35440 Eigenvalues --- 0.35646 0.35882 0.35903 0.36046 0.36373 Eigenvalues --- 0.39400 0.41082 0.41529 0.41863 0.42330 Eigenvalues --- 0.42967 0.43429 0.44585 0.45370 0.46238 Eigenvalues --- 0.46559 0.46704 0.46854 0.46962 0.47559 Eigenvalues --- 0.47769 0.47887 0.48292 0.49681 0.52339 Eigenvalues --- 0.52754 0.54039 0.54281 0.56114 0.59541 Eigenvalues --- 0.63971 0.64798 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.50470058D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88667 0.10284 0.28652 -0.13350 -0.10418 RFO-DIIS coefs: 0.00140 -0.00674 -0.02844 -0.00457 Iteration 1 RMS(Cart)= 0.00245969 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00003 -0.00032 0.00025 -0.00007 3.27899 R2 3.24080 -0.00001 0.00007 -0.00009 -0.00001 3.24079 R3 2.56176 -0.00001 0.00004 -0.00001 0.00003 2.56179 R4 2.54444 -0.00002 0.00005 -0.00009 -0.00004 2.54440 R5 2.65532 0.00000 -0.00005 0.00004 -0.00002 2.65530 R6 1.84999 -0.00005 0.00016 -0.00021 -0.00005 1.84994 R7 2.54962 -0.00006 -0.00004 -0.00009 -0.00013 2.54949 R8 2.54104 0.00005 -0.00005 0.00014 0.00009 2.54113 R9 2.72577 0.00004 -0.00012 0.00017 0.00004 2.72582 R10 2.49751 -0.00002 0.00005 -0.00004 0.00001 2.49752 R11 2.56642 0.00005 -0.00008 0.00013 0.00005 2.56647 R12 2.49844 -0.00005 0.00001 -0.00008 -0.00007 2.49837 R13 2.46473 0.00005 0.00008 0.00002 0.00010 2.46482 R14 2.60058 0.00000 -0.00003 -0.00000 -0.00003 2.60055 R15 2.19835 0.00009 -0.00005 0.00009 0.00004 2.19839 R16 2.04408 -0.00001 0.00001 -0.00002 -0.00002 2.04406 R17 2.04218 -0.00001 0.00003 -0.00005 -0.00002 2.04216 R18 2.93687 0.00005 -0.00028 0.00040 0.00012 2.93699 R19 2.06082 -0.00003 0.00008 -0.00014 -0.00005 2.06076 R20 2.06196 -0.00003 0.00009 -0.00013 -0.00004 2.06192 R21 2.95281 0.00012 -0.00020 0.00053 0.00033 2.95314 R22 2.87276 0.00002 -0.00008 0.00021 0.00013 2.87289 R23 2.89706 -0.00000 0.00000 0.00001 0.00001 2.89707 R24 2.83823 0.00001 -0.00002 -0.00000 -0.00002 2.83821 R25 2.06568 -0.00004 0.00007 -0.00017 -0.00009 2.06558 R26 2.06437 0.00000 -0.00000 0.00000 0.00000 2.06437 R27 2.06540 -0.00002 0.00005 -0.00011 -0.00006 2.06535 R28 2.06567 -0.00000 -0.00002 0.00003 0.00001 2.06568 R29 2.59181 0.00001 -0.00001 0.00004 0.00003 2.59183 R30 2.04290 0.00000 -0.00001 0.00002 0.00001 2.04291 R31 2.77166 0.00003 -0.00002 0.00006 0.00005 2.77170 R32 2.70041 -0.00006 0.00012 -0.00021 -0.00010 2.70031 R33 2.65158 0.00005 -0.00011 0.00020 0.00009 2.65167 R34 2.65112 0.00008 -0.00015 0.00028 0.00014 2.65126 R35 2.61887 -0.00000 0.00003 -0.00007 -0.00004 2.61884 R36 2.05122 -0.00001 0.00002 -0.00005 -0.00002 2.05119 R37 2.65130 0.00006 -0.00013 0.00025 0.00012 2.65142 R38 2.05057 -0.00000 -0.00000 0.00001 0.00001 2.05057 R39 2.64967 0.00003 -0.00008 0.00015 0.00006 2.64973 R40 2.62032 -0.00001 0.00005 -0.00009 -0.00004 2.62028 R41 2.05079 0.00000 -0.00002 0.00004 0.00002 2.05081 R42 2.04981 -0.00001 0.00000 -0.00001 -0.00001 2.04980 R43 2.63566 0.00003 -0.00007 0.00010 0.00003 2.63569 R44 2.63944 -0.00003 0.00003 -0.00005 -0.00002 2.63942 R45 2.62198 0.00001 -0.00002 0.00005 0.00004 2.62201 R46 2.04650 0.00001 -0.00001 0.00003 0.00002 2.04652 R47 2.62237 0.00004 -0.00009 0.00014 0.00006 2.62243 R48 2.63037 -0.00003 0.00007 -0.00011 -0.00004 2.63032 R49 2.04966 0.00001 -0.00003 0.00005 0.00002 2.04968 R50 2.62006 0.00001 -0.00003 0.00003 -0.00001 2.62005 R51 2.05020 -0.00001 0.00001 -0.00002 -0.00001 2.05019 A1 1.56446 -0.00000 0.00006 -0.00004 0.00001 1.56448 A2 1.85012 0.00001 -0.00004 0.00021 0.00017 1.85029 A3 1.91548 0.00005 -0.00000 0.00013 0.00013 1.91561 A4 2.11259 -0.00005 0.00045 -0.00037 0.00008 2.11267 A5 2.25102 0.00001 -0.00035 0.00022 -0.00014 2.25088 A6 1.78659 -0.00006 0.00003 -0.00021 -0.00018 1.78640 A7 1.78462 -0.00005 0.00004 -0.00018 -0.00014 1.78449 A8 1.96133 -0.00002 0.00012 -0.00025 -0.00013 1.96120 A9 2.01048 0.00007 -0.00005 0.00025 0.00020 2.01067 A10 2.12156 -0.00004 0.00002 -0.00017 -0.00015 2.12141 A11 2.15112 -0.00003 0.00003 -0.00008 -0.00005 2.15108 A12 1.92755 0.00000 -0.00001 0.00001 -0.00000 1.92755 A13 2.14405 -0.00002 0.00012 -0.00019 -0.00007 2.14398 A14 2.21154 0.00002 -0.00010 0.00018 0.00008 2.21162 A15 1.94261 -0.00003 0.00012 -0.00014 -0.00002 1.94260 A16 1.90266 0.00002 -0.00046 0.00041 -0.00005 1.90261 A17 1.86614 0.00002 0.00021 0.00008 0.00029 1.86643 A18 1.93500 0.00000 -0.00012 0.00004 -0.00009 1.93491 A19 1.91761 0.00002 0.00002 0.00002 0.00004 1.91765 A20 1.89803 -0.00002 0.00024 -0.00042 -0.00017 1.89786 A21 1.91652 0.00001 0.00001 0.00003 0.00003 1.91656 A22 1.93047 -0.00001 0.00021 -0.00023 -0.00002 1.93045 A23 1.87347 0.00000 0.00001 0.00003 0.00004 1.87351 A24 1.91029 0.00002 -0.00005 0.00014 0.00010 1.91038 A25 1.90256 -0.00004 0.00002 -0.00017 -0.00016 1.90241 A26 1.93007 0.00002 -0.00019 0.00020 0.00001 1.93008 A27 1.93997 -0.00003 0.00009 -0.00020 -0.00010 1.93987 A28 1.91472 -0.00002 0.00034 -0.00060 -0.00027 1.91445 A29 1.88966 0.00003 -0.00031 0.00059 0.00028 1.88994 A30 1.91338 0.00005 -0.00035 0.00060 0.00025 1.91363 A31 1.90948 -0.00002 0.00007 -0.00017 -0.00011 1.90937 A32 1.89597 -0.00002 0.00016 -0.00022 -0.00005 1.89592 A33 1.92103 0.00003 -0.00013 0.00028 0.00015 1.92118 A34 1.92898 -0.00002 0.00011 -0.00025 -0.00013 1.92885 A35 1.92851 -0.00002 0.00005 -0.00008 -0.00003 1.92848 A36 1.89761 -0.00000 -0.00004 0.00004 0.00001 1.89761 A37 1.89449 -0.00000 -0.00005 0.00007 0.00002 1.89450 A38 1.89243 0.00001 0.00006 -0.00007 -0.00001 1.89242 A39 1.98199 0.00000 -0.00005 0.00011 0.00006 1.98205 A40 2.15603 -0.00005 0.00041 -0.00022 0.00019 2.15622 A41 2.14516 0.00005 -0.00036 0.00010 -0.00026 2.14491 A42 1.92649 0.00001 0.00001 -0.00006 -0.00005 1.92644 A43 2.10819 -0.00000 -0.00007 0.00003 -0.00004 2.10816 A44 2.24822 -0.00000 0.00004 0.00001 0.00005 2.24828 A45 1.99039 0.00002 -0.00014 0.00024 0.00010 1.99049 A46 2.08379 -0.00000 0.00011 -0.00018 -0.00007 2.08372 A47 2.20893 -0.00001 0.00003 -0.00006 -0.00003 2.20890 A48 2.11553 -0.00001 -0.00001 0.00001 -0.00000 2.11553 A49 2.08950 -0.00000 0.00009 -0.00015 -0.00006 2.08944 A50 2.07815 0.00001 -0.00007 0.00014 0.00006 2.07821 A51 2.10696 -0.00001 0.00006 -0.00009 -0.00004 2.10692 A52 2.09782 0.00001 -0.00009 0.00015 0.00006 2.09788 A53 2.07824 -0.00000 0.00003 -0.00005 -0.00002 2.07822 A54 2.08865 -0.00002 0.00007 -0.00013 -0.00006 2.08859 A55 2.10157 -0.00001 0.00006 -0.00012 -0.00006 2.10151 A56 2.09292 0.00003 -0.00013 0.00026 0.00012 2.09304 A57 2.09252 -0.00000 0.00008 -0.00012 -0.00004 2.09248 A58 2.09354 -0.00004 0.00009 -0.00018 -0.00009 2.09345 A59 2.09711 0.00004 -0.00016 0.00030 0.00013 2.09724 A60 2.08833 -0.00003 0.00012 -0.00021 -0.00009 2.08824 A61 2.09292 0.00003 -0.00014 0.00025 0.00011 2.09302 A62 2.10193 0.00000 0.00002 -0.00003 -0.00001 2.10191 A63 2.10712 0.00001 -0.00001 0.00001 -0.00000 2.10711 A64 2.08262 -0.00000 -0.00002 0.00003 0.00002 2.08263 A65 2.09342 -0.00001 0.00003 -0.00004 -0.00001 2.09341 A66 2.10008 0.00001 -0.00004 0.00009 0.00004 2.10012 A67 2.13671 0.00000 -0.00002 0.00004 0.00002 2.13673 A68 2.04578 -0.00002 0.00006 -0.00012 -0.00006 2.04572 A69 2.09373 0.00001 -0.00007 0.00011 0.00005 2.09378 A70 2.08747 -0.00000 -0.00001 -0.00002 -0.00003 2.08744 A71 2.10197 -0.00001 0.00008 -0.00010 -0.00002 2.10196 A72 2.07041 0.00000 -0.00003 0.00004 0.00001 2.07043 A73 2.07689 0.00002 -0.00007 0.00012 0.00005 2.07694 A74 2.13588 -0.00003 0.00010 -0.00016 -0.00007 2.13582 A75 2.06315 0.00002 -0.00007 0.00012 0.00005 2.06320 A76 2.10054 -0.00001 0.00005 -0.00009 -0.00004 2.10050 A77 2.11949 -0.00001 0.00002 -0.00003 -0.00001 2.11949 A78 2.08240 -0.00001 0.00003 -0.00008 -0.00004 2.08236 A79 2.11928 -0.00000 0.00001 -0.00000 0.00001 2.11929 A80 2.08150 0.00001 -0.00004 0.00008 0.00003 2.08154 A81 2.08327 -0.00001 0.00002 -0.00004 -0.00002 2.08325 A82 2.05444 -0.00001 0.00004 -0.00009 -0.00006 2.05438 A83 2.14542 0.00002 -0.00006 0.00013 0.00008 2.14550 A84 3.14234 -0.00007 0.00051 -0.00110 -0.00059 3.14175 A85 3.14172 0.00002 0.00024 0.00051 0.00075 3.14247 D1 -0.00058 0.00007 0.00096 0.00069 0.00165 0.00107 D2 3.13928 0.00004 0.00018 0.00107 0.00124 3.14052 D3 0.00884 -0.00007 -0.00093 -0.00075 -0.00168 0.00716 D4 -3.10941 -0.00002 -0.00039 -0.00014 -0.00052 -3.10994 D5 1.28384 0.00002 0.00161 -0.00042 0.00119 1.28502 D6 -0.82632 -0.00000 0.00153 -0.00047 0.00106 -0.82526 D7 -2.93340 -0.00002 0.00164 -0.00060 0.00104 -2.93236 D8 0.00854 -0.00000 -0.00023 0.00012 -0.00011 0.00843 D9 3.06141 -0.00000 0.00074 -0.00013 0.00062 3.06203 D10 -0.01015 0.00001 0.00027 -0.00005 0.00022 -0.00993 D11 3.13968 0.00000 -0.00024 0.00022 -0.00003 3.13965 D12 -3.05394 0.00001 -0.00086 0.00026 -0.00060 -3.05454 D13 0.09589 0.00001 -0.00137 0.00052 -0.00085 0.09504 D14 -1.55661 0.00000 0.00086 0.00073 0.00159 -1.55502 D15 2.58680 0.00001 0.00125 0.00049 0.00174 2.58854 D16 0.53777 0.00001 0.00109 0.00072 0.00181 0.53958 D17 1.47752 0.00000 0.00207 0.00042 0.00249 1.48001 D18 -0.66226 0.00001 0.00246 0.00018 0.00264 -0.65962 D19 -2.71129 0.00002 0.00229 0.00042 0.00271 -2.70858 D20 -0.00449 -0.00000 0.00012 -0.00015 -0.00003 -0.00452 D21 3.12911 0.00000 0.00009 0.00005 0.00014 3.12925 D22 -0.00130 0.00001 0.00003 0.00012 0.00015 -0.00115 D23 -3.13475 -0.00000 0.00007 -0.00008 -0.00002 -3.13477 D24 0.00678 -0.00001 -0.00018 -0.00004 -0.00022 0.00656 D25 3.13974 -0.00000 0.00036 -0.00032 0.00004 3.13978 D26 -0.00794 -0.00005 -0.00070 -0.00043 -0.00113 -0.00907 D27 3.13538 -0.00002 0.00007 -0.00080 -0.00073 3.13465 D28 0.01516 -0.00001 -0.00004 -0.00018 -0.00021 0.01494 D29 -3.13832 0.00001 0.00013 0.00007 0.00020 -3.13812 D30 0.94330 0.00000 0.00128 -0.00026 0.00102 0.94432 D31 3.06559 0.00000 0.00151 -0.00044 0.00107 3.06666 D32 -1.10457 0.00001 0.00126 -0.00021 0.00104 -1.10353 D33 3.06435 0.00000 0.00069 0.00019 0.00089 3.06523 D34 -1.09655 0.00000 0.00093 0.00001 0.00094 -1.09561 D35 1.01647 0.00001 0.00067 0.00024 0.00091 1.01738 D36 -1.12035 -0.00001 0.00093 -0.00028 0.00065 -1.11970 D37 1.00194 -0.00001 0.00116 -0.00047 0.00070 1.00264 D38 3.11497 0.00000 0.00091 -0.00024 0.00067 3.11564 D39 -1.04105 -0.00002 0.00035 -0.00002 0.00033 -1.04072 D40 1.07797 0.00002 0.00020 0.00020 0.00040 1.07836 D41 -3.13878 0.00000 0.00041 -0.00006 0.00035 -3.13843 D42 3.12827 -0.00003 0.00024 0.00000 0.00024 3.12852 D43 -1.03590 0.00000 0.00009 0.00022 0.00031 -1.03559 D44 1.03054 -0.00002 0.00030 -0.00004 0.00026 1.03080 D45 1.03200 -0.00000 0.00037 0.00000 0.00037 1.03237 D46 -3.13217 0.00003 0.00022 0.00022 0.00044 -3.13173 D47 -1.06573 0.00001 0.00043 -0.00004 0.00039 -1.06535 D48 -0.03427 0.00001 0.00045 0.00009 0.00054 -0.03373 D49 -3.13702 0.00001 0.00053 -0.00006 0.00046 -3.13655 D50 2.04069 0.00000 0.00048 0.00004 0.00052 2.04121 D51 -1.06206 0.00000 0.00055 -0.00011 0.00044 -1.06162 D52 -2.14160 0.00001 0.00031 0.00023 0.00054 -2.14106 D53 1.03884 0.00001 0.00038 0.00008 0.00046 1.03930 D54 1.00497 -0.00000 -0.00042 0.00064 0.00022 1.00520 D55 3.10130 0.00000 -0.00047 0.00072 0.00024 3.10154 D56 -1.08717 -0.00001 -0.00029 0.00042 0.00013 -1.08705 D57 -1.11483 0.00001 -0.00067 0.00112 0.00046 -1.11437 D58 0.98150 0.00001 -0.00072 0.00120 0.00048 0.98198 D59 3.07621 -0.00000 -0.00054 0.00091 0.00036 3.07658 D60 3.09093 0.00001 -0.00070 0.00113 0.00044 3.09137 D61 -1.09593 0.00001 -0.00075 0.00121 0.00046 -1.09547 D62 0.99878 -0.00000 -0.00057 0.00092 0.00034 0.99912 D63 2.34180 0.00001 -0.00181 -0.00015 -0.00197 2.33983 D64 -0.80169 -0.00002 -0.00267 0.00026 -0.00241 -0.80410 D65 -1.80647 0.00000 -0.00171 -0.00040 -0.00211 -1.80858 D66 1.33323 -0.00003 -0.00256 0.00001 -0.00255 1.33068 D67 0.27927 0.00000 -0.00174 -0.00039 -0.00212 0.27715 D68 -2.86422 -0.00003 -0.00259 0.00002 -0.00257 -2.86678 D69 -0.01527 0.00006 0.00075 0.00069 0.00144 -0.01383 D70 3.13921 0.00004 0.00057 0.00042 0.00099 3.14021 D71 3.10059 0.00001 0.00016 0.00001 0.00016 3.10076 D72 -0.02811 -0.00001 -0.00003 -0.00026 -0.00029 -0.02840 D73 2.85235 -0.00000 -0.00010 0.00045 0.00035 2.85269 D74 -0.28711 -0.00000 -0.00017 0.00057 0.00040 -0.28671 D75 -0.30276 0.00001 0.00009 0.00073 0.00082 -0.30194 D76 2.84097 0.00002 0.00002 0.00085 0.00087 2.84184 D77 3.13298 0.00000 -0.00002 -0.00001 -0.00003 3.13295 D78 -0.02847 0.00000 -0.00012 0.00019 0.00007 -0.02840 D79 -0.01074 -0.00000 0.00005 -0.00013 -0.00008 -0.01082 D80 3.11100 0.00000 -0.00005 0.00007 0.00002 3.11102 D81 -3.13637 -0.00000 0.00004 -0.00004 -0.00000 -3.13638 D82 -0.00370 -0.00000 0.00002 0.00002 0.00004 -0.00367 D83 0.00731 -0.00000 -0.00003 0.00008 0.00005 0.00735 D84 3.13998 -0.00000 -0.00005 0.00014 0.00008 3.14007 D85 0.00688 0.00000 -0.00004 0.00010 0.00006 0.00694 D86 3.13839 0.00000 -0.00006 0.00014 0.00008 3.13847 D87 -3.11508 -0.00000 0.00006 -0.00010 -0.00004 -3.11512 D88 0.01643 -0.00000 0.00004 -0.00006 -0.00002 0.01641 D89 3.13827 -0.00000 -0.00002 0.00003 0.00002 3.13829 D90 0.00049 -0.00000 0.00001 -0.00002 -0.00001 0.00048 D91 0.00671 -0.00000 0.00000 -0.00001 -0.00000 0.00671 D92 -3.13107 -0.00000 0.00003 -0.00006 -0.00003 -3.13110 D93 3.14154 0.00000 0.00003 -0.00008 -0.00005 3.14149 D94 0.00383 0.00000 0.00001 -0.00003 -0.00002 0.00380 D95 -0.00387 0.00000 0.00001 -0.00003 -0.00002 -0.00389 D96 -3.14158 0.00000 -0.00002 0.00003 0.00001 -3.14157 D97 -0.00010 0.00000 0.00001 -0.00000 0.00000 -0.00009 D98 -3.13272 0.00000 0.00003 -0.00006 -0.00004 -3.13275 D99 3.13759 -0.00000 0.00003 -0.00005 -0.00002 3.13757 D100 0.00498 -0.00000 0.00005 -0.00011 -0.00006 0.00491 D101 -3.10378 0.00000 -0.00020 0.00015 -0.00006 -3.10383 D102 0.03211 0.00001 -0.00015 0.00018 0.00003 0.03214 D103 0.00095 -0.00000 -0.00027 0.00029 0.00002 0.00097 D104 3.13683 0.00000 -0.00022 0.00033 0.00011 3.13694 D105 -0.02762 0.00000 0.00006 0.00021 0.00027 -0.02735 D106 3.10269 -0.00000 0.00030 -0.00026 0.00003 3.10272 D107 -3.13151 0.00001 0.00013 0.00006 0.00019 -3.13132 D108 -0.00120 -0.00000 0.00037 -0.00041 -0.00004 -0.00125 D109 3.13921 0.00000 0.00010 -0.00010 0.00000 3.13921 D110 0.00009 -0.00000 0.00003 -0.00004 -0.00000 0.00009 D111 0.00337 -0.00000 0.00005 -0.00013 -0.00009 0.00329 D112 -3.13574 -0.00000 -0.00002 -0.00007 -0.00009 -3.13584 D113 -3.14004 0.00000 0.00006 -0.00006 0.00001 -3.14003 D114 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D115 -0.00093 0.00000 0.00014 -0.00012 0.00001 -0.00091 D116 3.14017 -0.00000 0.00007 -0.00006 0.00001 3.14017 D117 0.00068 -0.00000 -0.00005 0.00001 -0.00003 0.00065 D118 3.14124 -0.00000 -0.00004 -0.00004 -0.00008 3.14116 D119 -3.14041 -0.00000 0.00002 -0.00005 -0.00003 -3.14044 D120 0.00015 -0.00000 0.00003 -0.00010 -0.00007 0.00008 D121 3.13087 -0.00000 0.00002 -0.00020 -0.00018 3.13069 D122 0.00039 0.00000 -0.00021 0.00027 0.00005 0.00044 D123 -0.00971 -0.00000 0.00001 -0.00015 -0.00014 -0.00985 D124 -3.14019 0.00000 -0.00022 0.00031 0.00009 -3.14010 Item Value Threshold Converged? Maximum Force 0.000120 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.011182 0.000006 NO RMS Displacement 0.002460 0.000004 NO Predicted change in Energy=-7.021119D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996279 7.982333 6.705841 2 9 0 -2.013353 10.798218 2.824252 3 9 0 2.463403 9.473809 0.054164 4 8 0 1.049146 8.394579 4.508123 5 7 0 1.083096 11.160187 5.096181 6 7 0 2.108391 10.876157 5.925791 7 7 0 2.700754 12.490799 4.455457 8 7 0 -0.529661 7.362048 6.476432 9 7 0 3.815752 4.264847 11.911542 10 6 0 3.050718 11.700962 5.503389 11 6 0 1.454179 12.115294 4.225374 12 6 0 -0.144570 10.404477 5.144897 13 6 0 -0.084152 9.168035 4.205181 14 6 0 -1.387787 8.322692 4.372716 15 6 0 -1.377037 7.100358 3.447475 16 6 0 -1.520258 7.874355 5.800021 17 6 0 -2.201904 7.295030 8.061436 18 6 0 -0.888394 7.035298 7.764197 19 6 0 3.016712 4.737232 11.210296 20 6 0 0.111796 6.450538 8.663614 21 6 0 -0.089085 6.418598 10.051997 22 6 0 0.858213 5.854384 10.891527 23 6 0 2.034916 5.316521 10.348679 24 6 0 2.251505 5.350253 8.963742 25 6 0 1.294621 5.913739 8.133387 26 6 0 0.063042 9.644567 2.769050 27 6 0 1.203508 9.322554 2.033551 28 6 0 1.350475 9.798929 0.738695 29 6 0 0.394563 10.598462 0.128140 30 6 0 -0.748667 10.926058 0.851406 31 6 0 -0.893446 10.448644 2.145014 32 1 0 4.023707 11.737452 5.974529 33 1 0 0.793312 12.501794 3.462678 34 1 0 0.849108 7.941625 5.352607 35 1 0 -2.242438 8.957681 4.125455 36 1 0 -2.740081 7.101799 8.978892 37 1 0 -0.984421 6.854118 10.484297 38 1 0 0.699027 5.834976 11.964728 39 1 0 3.163052 4.933067 8.548067 40 1 0 1.453507 5.934982 7.060592 41 1 0 1.972119 8.704871 2.481359 42 1 0 0.543795 10.953915 -0.885684 43 1 0 -1.528841 11.547912 0.425188 44 1 0 -0.974805 11.057708 4.874323 45 1 0 -0.276805 10.079115 6.177952 46 1 0 -0.498474 6.483813 3.650883 47 1 0 -2.273847 6.495092 3.602038 48 1 0 -1.347469 7.413139 2.400488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895108 0.000000 3 F 8.733695 5.428517 0.000000 4 O 4.622269 4.241675 4.796104 0.000000 5 N 5.415815 3.857549 5.492819 2.827641 0.000000 6 N 5.919489 5.158914 6.047199 3.047952 1.349131 7 N 7.605700 5.267682 5.341343 4.416968 2.190405 8 N 2.553739 5.229439 7.393477 2.726352 4.351085 9 N 9.344667 12.619123 13.021503 8.917365 10.072848 10 C 7.200018 5.799788 5.916013 3.991117 2.080815 11 C 6.560538 3.965049 5.039343 3.753361 1.344707 12 C 4.054080 3.005458 5.795104 2.422835 1.442440 13 C 4.017421 2.878590 4.880009 1.405124 2.474877 14 C 2.854218 2.986186 5.899714 2.441751 3.831454 15 C 3.743898 3.803614 5.647727 2.947261 5.025206 16 C 1.735168 4.200871 7.172355 2.922579 4.250827 17 C 1.714951 6.303648 9.519904 4.940078 5.875662 18 C 2.541687 6.310956 8.753599 4.025385 5.293372 19 C 8.183939 11.504905 12.132625 7.884581 9.076102 20 C 3.979875 7.583979 9.422996 4.682524 5.987553 21 C 4.700405 8.667421 10.761328 5.994548 6.958217 22 C 6.074969 9.887787 11.537995 6.872910 7.860544 23 C 6.759420 10.151577 11.110522 6.675199 7.914742 24 C 6.290087 9.250010 9.819837 5.528664 7.076619 25 C 4.972805 7.936482 8.905841 4.399700 6.065853 26 C 5.255548 2.376000 3.627878 2.357805 2.958572 27 C 6.423760 3.626429 2.351210 2.647351 3.573667 28 C 7.602705 4.082091 1.346438 4.033805 4.572986 29 C 7.849081 3.620356 2.355933 4.946699 5.046885 30 C 6.927603 2.346890 3.614142 4.797092 4.629069 31 C 5.595152 1.355639 4.073132 3.684716 3.622485 32 H 7.994745 6.874046 6.527584 4.708839 3.122807 33 H 6.730871 3.344717 4.855499 4.245895 2.133592 34 H 4.076751 4.769317 5.746916 0.978946 3.237228 35 H 2.859715 2.265654 6.243937 3.361256 4.105182 36 H 2.451070 7.216041 10.599691 6.001442 6.794309 37 H 4.426869 8.677034 11.293270 6.497928 7.200600 38 H 6.776602 10.748912 12.578382 7.891459 8.699559 39 H 7.115419 9.693154 9.656823 5.724667 7.417463 40 H 4.911017 7.322347 7.914115 3.567663 5.594540 41 H 6.561500 4.514828 2.593049 2.248540 3.695434 42 H 8.887838 4.508533 2.599793 5.991555 6.009668 43 H 7.369757 2.559745 4.514152 5.767138 5.365698 44 H 4.110807 2.312728 6.128944 3.364927 2.072361 45 H 3.474291 3.844478 6.736165 2.717377 2.046527 46 H 4.221061 4.646748 5.536170 2.604038 5.143804 47 H 3.516730 4.380606 6.625836 3.933361 5.938404 48 H 4.645279 3.475880 4.926901 3.339029 5.216778 6 7 8 9 10 6 N 0.000000 7 N 2.262707 0.000000 8 N 4.428486 6.389367 0.000000 9 N 9.080403 11.158078 7.616803 0.000000 10 C 1.321630 1.358116 5.708949 9.846091 0.000000 11 C 2.203377 1.322079 5.621053 11.237603 2.086608 12 C 2.430661 3.594988 3.343300 9.958247 3.466880 13 C 3.268856 4.342706 2.935753 9.931692 4.234202 14 C 4.599510 5.839189 2.466747 10.018824 5.691349 15 C 5.704991 6.833833 3.156122 10.326936 6.708007 16 C 4.711022 6.398152 1.304328 8.879879 5.968646 17 C 5.997007 8.002197 2.305021 7.759994 7.317505 18 C 5.206982 7.320672 1.376152 6.856009 6.511242 19 C 8.150917 10.288123 6.471158 1.163340 9.003525 20 C 5.573883 7.803592 2.454808 5.389394 6.796413 21 C 6.459436 8.716426 3.724093 4.831594 7.645362 22 C 7.172147 9.426556 4.867475 3.509145 8.247520 23 C 7.104710 9.308258 5.074991 2.592284 8.078971 24 C 6.307555 8.456586 4.238976 3.509202 7.276282 25 C 5.491930 7.665644 2.858514 4.832122 6.594900 26 C 3.957938 4.231138 4.393844 11.252083 4.542199 27 C 4.287426 4.259713 5.156224 11.400829 4.594430 28 C 5.351712 4.783695 6.511139 12.709688 5.404708 29 C 6.052031 5.255962 7.185358 13.808250 6.096226 30 C 5.823628 5.228394 6.662661 13.694242 6.056133 31 C 4.846449 4.735697 5.331097 12.482025 5.329485 32 H 2.100629 2.150654 6.334764 9.546266 1.081671 33 H 3.230952 2.150364 6.103275 12.180548 3.146699 34 H 3.244351 4.992841 1.870801 8.083273 4.359179 35 H 5.084434 6.084979 3.317641 10.924628 6.118970 36 H 6.861114 8.894126 3.349028 7.721896 8.170971 37 H 6.820723 9.038783 4.065437 5.637643 8.036397 38 H 7.991783 10.232109 5.827780 3.490288 9.038205 39 H 6.580954 8.607118 4.881368 3.490773 7.422067 40 H 5.111933 7.163874 2.512114 5.648121 6.182434 41 H 4.073962 4.331423 4.901294 10.584949 4.390057 42 H 6.989291 5.961734 8.261632 14.806023 6.903839 43 H 6.628524 5.917903 7.425454 14.613145 6.839876 44 H 3.262613 3.967233 4.052506 10.891044 4.124844 45 H 2.527453 4.201079 2.745083 9.133936 3.762689 46 H 5.591389 6.853195 2.959053 9.579919 6.576259 47 H 6.617974 7.837314 3.472167 10.540639 7.685520 48 H 6.030193 6.811288 4.157492 11.270791 6.881676 11 12 13 14 15 11 C 0.000000 12 C 2.515635 0.000000 13 C 3.324636 1.554189 0.000000 14 C 4.741552 2.544736 1.562734 0.000000 15 C 5.811239 3.913747 2.553617 1.533064 0.000000 16 C 5.414088 2.953510 2.505897 1.501917 2.480736 17 C 7.163607 4.733654 4.781602 3.914784 4.691155 18 C 6.619462 4.331902 4.226342 3.661820 4.344778 19 C 10.279418 8.882591 8.849802 8.888624 9.227718 20 C 7.320480 5.299125 5.225018 4.915844 5.463240 21 C 8.293584 6.322178 6.461012 6.129146 6.763381 22 C 9.164703 7.398154 7.521672 7.323385 7.871639 23 C 9.168176 7.597158 7.554282 7.514260 7.902538 24 C 8.297809 6.772734 6.532584 6.569426 6.830694 25 C 7.331938 5.582926 5.284151 5.209704 5.523005 26 C 3.187575 2.503041 1.520270 2.534561 3.001181 27 C 3.558978 3.559262 2.529411 3.631284 3.687350 28 C 4.187270 4.692170 3.804301 4.783666 4.696712 29 C 4.495653 5.049371 4.347132 5.135399 5.137440 30 C 4.201246 4.367040 3.844481 4.425563 4.665877 31 C 3.552037 3.092258 2.557187 3.118765 3.625091 32 H 3.131259 4.454172 5.158197 6.596261 7.553587 33 H 1.080663 2.847494 3.526358 4.801068 5.821182 34 H 4.365350 2.663865 1.921364 2.471659 3.048438 35 H 4.862662 2.744728 2.169978 1.093058 2.158292 36 H 8.082258 5.687168 5.840514 4.953397 5.696882 37 H 8.532342 6.466806 6.752184 6.298479 7.052066 38 H 9.995512 8.252399 8.481346 8.257250 8.857473 39 H 8.555133 7.242807 6.880403 7.045087 7.164188 40 H 6.799612 5.118605 4.579345 4.582444 4.735471 41 H 3.865338 3.803087 2.722928 3.874566 3.837276 42 H 5.319823 6.094558 5.431445 6.189112 6.108663 43 H 4.864333 5.049683 4.694602 5.099501 5.379405 44 H 2.727561 1.090510 2.193599 2.811134 4.225908 45 H 3.309817 1.091122 2.181514 2.752850 4.187960 46 H 5.988027 4.210573 2.771995 2.166425 1.092417 47 H 6.772991 4.711425 3.507588 2.172365 1.092934 48 H 5.769723 4.234011 2.816478 2.172232 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.431925 0.000000 18 C 2.227388 1.371539 0.000000 19 C 7.726365 6.609962 5.692676 0.000000 20 C 3.590407 2.535546 1.466723 4.226055 0.000000 21 C 4.716650 3.032239 2.500648 3.716803 1.403203 22 C 5.971670 4.410124 3.771656 2.451277 2.424074 23 C 6.314434 5.205442 4.263741 1.428944 2.797111 24 C 5.532307 4.942587 3.759953 2.451192 2.424677 25 C 4.148753 3.760163 2.481884 3.717141 1.402985 26 C 3.850619 6.217688 5.715331 10.201016 6.704482 27 C 4.868518 7.214089 6.515205 10.417558 7.307396 28 C 6.128793 8.515365 7.874508 11.749534 8.691973 29 C 6.577045 8.977276 8.523584 12.807961 9.494185 30 C 5.864898 8.202487 7.933739 12.640658 9.044405 31 C 4.514302 6.830914 6.574661 11.405652 7.712814 32 H 6.759403 7.927707 7.031494 8.799453 7.105328 33 H 5.677056 7.565070 7.156380 11.191850 8.008239 34 H 2.412177 4.130921 3.107428 7.019912 3.705366 35 H 2.121157 4.272937 4.332370 9.780890 5.694126 36 H 3.491423 1.081064 2.215547 6.611430 2.942234 37 H 4.823945 2.747166 2.727817 4.584468 2.163205 38 H 6.862064 5.077682 4.648133 2.673176 3.408976 39 H 6.175461 5.882043 4.631203 2.673430 3.409726 40 H 3.767424 4.026593 2.681466 4.593284 2.153060 41 H 4.888759 7.109668 6.235253 9.645085 6.838354 42 H 7.644779 10.048744 9.603498 13.822995 10.566746 43 H 6.510293 8.766544 8.639149 13.541268 9.825811 44 H 3.359787 5.081457 4.953647 9.799243 6.063451 45 H 2.559292 3.873584 3.486408 8.044094 4.415439 46 H 2.756164 4.797158 4.168396 8.517734 5.049852 47 H 2.702109 4.531149 4.419828 9.432162 5.595787 48 H 3.435025 5.726284 5.396562 10.189174 6.502522 21 22 23 24 25 21 C 0.000000 22 C 1.385829 0.000000 23 C 2.411219 1.403072 0.000000 24 C 2.793567 2.431413 1.402177 0.000000 25 C 2.418799 2.793083 2.410856 1.386590 0.000000 26 C 7.966889 8.998467 8.948242 7.848866 6.649208 27 C 8.625498 9.518990 9.267194 8.056364 6.988298 28 C 10.011821 10.903291 10.626017 9.394358 8.353400 29 C 10.779059 11.771650 11.621062 10.443169 9.318836 30 C 10.266602 11.362569 11.376003 10.290803 9.073346 31 C 8.911152 10.033794 10.110100 9.076307 7.823912 32 H 7.863270 8.295042 8.019778 7.271341 6.784115 33 H 9.011272 9.968956 10.029294 9.139615 8.091310 34 H 5.028328 5.919147 5.766980 4.660710 3.470380 35 H 6.797629 8.063760 8.383455 7.524498 6.151413 36 H 2.940424 4.261682 5.278649 5.289997 4.290126 37 H 1.085444 2.135557 3.391017 3.878777 3.406629 38 H 2.149483 1.085116 2.159863 3.413365 3.878158 39 H 3.878788 3.413637 2.159151 1.085241 2.150514 40 H 3.400291 3.877749 3.395887 2.144922 1.084706 41 H 8.172524 8.949692 8.566188 7.304300 6.339940 42 H 11.857592 12.837709 12.657589 11.459864 10.359090 43 H 11.002645 12.151483 12.247705 11.207537 9.956513 44 H 7.008148 8.163411 8.484587 7.727060 6.498631 45 H 5.333184 6.430740 6.739535 6.042773 4.862454 46 H 6.414523 7.393491 7.255419 6.088827 4.861380 47 H 6.810360 7.959709 8.091455 7.108962 5.796987 48 H 7.817814 8.910246 8.888761 7.764303 6.488063 26 27 28 29 30 26 C 0.000000 27 C 1.394745 0.000000 28 C 2.409077 1.387511 0.000000 29 C 2.827407 2.431651 1.387732 0.000000 30 C 2.445087 2.789208 2.385272 1.391908 0.000000 31 C 1.396722 2.382797 2.726729 2.397748 1.386473 32 H 5.508369 5.414477 6.190153 6.974830 7.048425 33 H 3.029548 3.509734 3.877628 3.860158 3.417511 34 H 3.192597 3.612298 4.998913 5.878813 5.632098 35 H 2.761682 4.047683 5.008679 5.062061 4.101860 36 H 7.272228 8.289837 9.586866 10.019404 9.200365 37 H 8.270962 9.071676 10.445114 11.098274 10.460824 38 H 9.973864 10.537836 11.923134 12.762771 12.309381 39 H 8.074981 8.096068 9.378077 10.519334 10.509808 40 H 5.840525 6.067065 7.409931 8.421894 8.265252 41 H 2.147177 1.082971 2.149484 3.407640 3.872092 42 H 3.911854 3.408591 2.150194 1.084646 2.165344 43 H 3.413283 3.873600 3.383443 2.165450 1.084912 44 H 2.739757 3.978165 4.908653 4.961082 4.031418 45 H 3.453250 4.465396 5.684370 6.109065 5.414061 46 H 3.329158 3.683877 4.784291 5.489769 5.256730 47 H 4.009254 4.748335 5.678889 6.002168 5.433747 48 H 2.665456 3.207490 3.966416 4.283051 3.885721 31 32 33 34 35 31 C 0.000000 32 H 6.364323 0.000000 33 H 2.965943 4.162819 0.000000 34 H 4.428351 4.987301 4.936607 0.000000 35 H 2.822214 7.100055 4.713363 3.477920 0.000000 36 H 7.830282 8.732944 8.489607 5.170834 5.219942 37 H 9.081438 8.322638 9.184754 5.556864 6.814869 38 H 10.965796 9.042965 10.804639 6.941228 8.936314 39 H 9.374212 7.325536 9.421384 4.961524 8.060790 40 H 7.074195 6.438487 7.516905 2.703540 5.604618 41 H 3.371252 5.060415 4.095021 3.176124 4.530944 42 H 3.392063 7.732156 4.622385 6.934218 6.071207 43 H 2.137736 7.852509 3.940638 6.552816 4.572799 44 H 2.797625 5.163103 2.684095 3.642168 2.564724 45 H 4.096508 4.613661 3.793051 2.552986 3.055171 46 H 4.259522 7.310962 6.157940 2.614776 3.063764 47 H 4.433847 8.530548 6.745914 3.861320 2.517796 48 H 3.079886 7.766787 5.621886 3.717425 2.482356 36 37 38 39 40 36 H 0.000000 37 H 2.325925 0.000000 38 H 4.727317 2.462586 0.000000 39 H 6.303648 4.963966 4.307950 0.000000 40 H 4.756839 4.302332 4.962842 2.477692 0.000000 41 H 8.184901 8.730030 9.989562 7.242221 5.376859 42 H 11.087493 12.182784 13.833320 11.493771 9.442487 43 H 9.716011 11.113674 13.067594 11.478292 9.188468 44 H 5.967654 7.010139 8.963955 8.254058 6.076083 45 H 4.772568 5.426411 7.242358 6.628112 4.576775 46 H 5.813294 6.860671 8.424668 6.308248 3.967059 47 H 5.431025 7.011206 8.899906 7.514186 5.115514 48 H 6.731396 8.111243 9.907241 8.017997 5.634446 41 42 43 44 45 41 H 0.000000 42 H 4.293634 0.000000 43 H 4.956555 2.523299 0.000000 44 H 4.466148 5.957735 4.510217 0.000000 45 H 4.539934 7.164747 6.067886 1.773216 0.000000 46 H 3.522032 6.453570 6.091950 4.758593 4.400160 47 H 4.916022 6.925305 6.014848 4.911587 4.844454 48 H 3.562973 5.187765 4.585963 4.420590 4.745838 46 47 48 46 H 0.000000 47 H 1.776081 0.000000 48 H 1.774239 1.773332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326161 0.0737590 0.0661846 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8339815367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7795779156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.001211 0.000751 -0.000863 Rot= 1.000000 -0.000026 -0.000001 0.000036 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3472. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3101 740. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3472. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3095 1478. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383525 A.U. after 8 cycles NFock= 8 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 -0.000018938 0.000034240 0.000014156 2 9 0.000003698 -0.000018122 -0.000005343 3 9 -0.000003878 0.000002932 0.000007617 4 8 -0.000030777 -0.000019514 0.000013186 5 7 -0.000024376 0.000036032 -0.000021071 6 7 0.000004838 0.000015557 -0.000003803 7 7 -0.000001944 0.000016429 -0.000008943 8 7 -0.000016649 -0.000003841 0.000018376 9 7 0.000033023 0.000000692 0.000034494 10 6 0.000010748 -0.000034510 0.000033494 11 6 0.000014303 0.000000278 -0.000017503 12 6 -0.000007874 -0.000020410 0.000018964 13 6 0.000050207 0.000010761 -0.000021675 14 6 -0.000096144 -0.000057344 -0.000016316 15 6 0.000038875 0.000016446 -0.000006475 16 6 0.000079828 -0.000000341 -0.000027039 17 6 -0.000007016 -0.000013983 -0.000021833 18 6 -0.000001854 0.000007006 0.000003776 19 6 -0.000046332 -0.000005189 -0.000050547 20 6 -0.000005965 0.000009726 0.000008692 21 6 -0.000010974 -0.000002078 -0.000006333 22 6 0.000015334 -0.000007140 0.000022786 23 6 0.000000973 0.000013247 0.000014970 24 6 0.000027741 -0.000011641 0.000003070 25 6 0.000007593 0.000001387 -0.000001473 26 6 -0.000021782 0.000015795 0.000025279 27 6 -0.000005828 0.000014845 -0.000014998 28 6 0.000040639 -0.000013912 0.000005323 29 6 -0.000037125 0.000006054 0.000017474 30 6 0.000006062 0.000009903 -0.000027997 31 6 0.000016114 -0.000013607 0.000034836 32 1 -0.000000970 0.000004709 0.000001487 33 1 -0.000018510 -0.000004448 0.000013554 34 1 0.000011089 0.000023705 -0.000021623 35 1 0.000001085 -0.000009994 0.000001035 36 1 0.000002086 -0.000007906 -0.000005261 37 1 0.000002170 -0.000008762 -0.000002948 38 1 -0.000001387 0.000001178 -0.000006835 39 1 -0.000004590 0.000004934 0.000002644 40 1 -0.000006122 0.000001760 0.000004577 41 1 0.000007076 -0.000005339 -0.000004078 42 1 0.000003104 0.000002794 -0.000004645 43 1 0.000005946 -0.000001532 -0.000000824 44 1 0.000002816 -0.000011088 0.000004083 45 1 -0.000006436 0.000016347 -0.000003574 46 1 -0.000007108 -0.000007767 -0.000006747 47 1 -0.000003681 0.000003775 -0.000001405 48 1 0.000000910 0.000007936 0.000005418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096144 RMS 0.000019957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064579 RMS 0.000011370 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.26D-07 DEPred=-7.02D-07 R= 7.50D-01 Trust test= 7.50D-01 RLast= 9.68D-03 DXMaxT set to 6.31D-02 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00195 0.00327 0.00371 0.00803 0.00968 Eigenvalues --- 0.01131 0.01203 0.01318 0.01610 0.01688 Eigenvalues --- 0.01781 0.01803 0.01888 0.02047 0.02067 Eigenvalues --- 0.02126 0.02132 0.02156 0.02170 0.02173 Eigenvalues --- 0.02181 0.02188 0.02201 0.02204 0.02212 Eigenvalues --- 0.02217 0.02231 0.02235 0.02245 0.02246 Eigenvalues --- 0.02289 0.02371 0.02464 0.02508 0.02541 Eigenvalues --- 0.03021 0.04469 0.04569 0.04856 0.05041 Eigenvalues --- 0.05422 0.05569 0.05631 0.05640 0.05977 Eigenvalues --- 0.06827 0.08219 0.08346 0.09422 0.12608 Eigenvalues --- 0.15655 0.15916 0.15984 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16026 0.16131 0.16377 0.17080 Eigenvalues --- 0.18867 0.19612 0.21402 0.21986 0.22060 Eigenvalues --- 0.22497 0.22911 0.23282 0.23554 0.23775 Eigenvalues --- 0.23945 0.24390 0.24650 0.24968 0.24992 Eigenvalues --- 0.25000 0.25055 0.25278 0.25759 0.25889 Eigenvalues --- 0.26686 0.28109 0.29171 0.30082 0.30623 Eigenvalues --- 0.31166 0.33142 0.33881 0.34442 0.34486 Eigenvalues --- 0.34532 0.34599 0.34760 0.34979 0.35283 Eigenvalues --- 0.35360 0.35389 0.35392 0.35430 0.35434 Eigenvalues --- 0.35643 0.35881 0.35911 0.36087 0.36373 Eigenvalues --- 0.39402 0.41007 0.41540 0.41877 0.42330 Eigenvalues --- 0.42858 0.43420 0.44547 0.45370 0.46160 Eigenvalues --- 0.46556 0.46781 0.46889 0.47066 0.47470 Eigenvalues --- 0.47779 0.47853 0.48852 0.49639 0.52328 Eigenvalues --- 0.52716 0.53924 0.54264 0.56133 0.59751 Eigenvalues --- 0.63926 0.65268 1.25993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.92486442D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07643 0.16447 -0.08486 -0.13890 -0.06774 RFO-DIIS coefs: -0.02234 0.02960 0.01982 0.00916 0.01437 Iteration 1 RMS(Cart)= 0.00135146 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27899 0.00002 0.00005 0.00002 0.00007 3.27906 R2 3.24079 -0.00000 -0.00004 0.00003 -0.00001 3.24078 R3 2.56179 -0.00001 0.00000 0.00000 0.00000 2.56179 R4 2.54440 -0.00001 -0.00002 -0.00003 -0.00005 2.54435 R5 2.65530 -0.00002 -0.00002 -0.00005 -0.00007 2.65523 R6 1.84994 -0.00003 -0.00004 -0.00005 -0.00009 1.84985 R7 2.54949 0.00001 0.00007 -0.00008 -0.00002 2.54947 R8 2.54113 -0.00000 -0.00003 0.00006 0.00003 2.54116 R9 2.72582 0.00001 0.00006 -0.00005 0.00002 2.72583 R10 2.49752 -0.00001 0.00002 -0.00004 -0.00002 2.49750 R11 2.56647 0.00003 0.00002 0.00004 0.00006 2.56653 R12 2.49837 0.00002 0.00010 -0.00012 -0.00001 2.49835 R13 2.46482 0.00001 0.00004 -0.00001 0.00003 2.46485 R14 2.60055 0.00001 0.00002 -0.00001 0.00001 2.60056 R15 2.19839 0.00004 0.00003 0.00001 0.00004 2.19843 R16 2.04406 0.00000 0.00003 -0.00004 -0.00000 2.04406 R17 2.04216 -0.00000 -0.00001 0.00001 -0.00001 2.04215 R18 2.93699 0.00001 0.00016 -0.00009 0.00007 2.93706 R19 2.06076 -0.00001 -0.00006 0.00002 -0.00003 2.06073 R20 2.06192 -0.00001 -0.00005 0.00003 -0.00003 2.06190 R21 2.95314 0.00003 0.00030 -0.00010 0.00020 2.95334 R22 2.87289 -0.00003 0.00012 -0.00017 -0.00005 2.87285 R23 2.89707 -0.00002 -0.00000 -0.00004 -0.00005 2.89702 R24 2.83821 -0.00000 0.00017 -0.00018 -0.00001 2.83820 R25 2.06558 -0.00001 -0.00006 0.00002 -0.00004 2.06554 R26 2.06437 -0.00000 0.00000 -0.00001 -0.00001 2.06436 R27 2.06535 0.00000 -0.00006 0.00005 -0.00001 2.06534 R28 2.06568 -0.00000 0.00003 -0.00004 -0.00001 2.06567 R29 2.59183 -0.00000 -0.00001 0.00001 0.00000 2.59184 R30 2.04291 -0.00000 0.00002 -0.00003 -0.00001 2.04291 R31 2.77170 0.00002 -0.00001 0.00008 0.00007 2.77177 R32 2.70031 -0.00002 -0.00009 0.00003 -0.00006 2.70026 R33 2.65167 0.00001 0.00010 -0.00007 0.00003 2.65170 R34 2.65126 0.00001 0.00014 -0.00009 0.00005 2.65131 R35 2.61884 0.00002 -0.00006 0.00008 0.00002 2.61886 R36 2.05119 -0.00001 -0.00001 -0.00000 -0.00002 2.05117 R37 2.65142 -0.00000 0.00014 -0.00012 0.00002 2.65145 R38 2.05057 -0.00001 0.00001 -0.00003 -0.00001 2.05056 R39 2.64973 0.00000 0.00008 -0.00006 0.00002 2.64975 R40 2.62028 0.00001 -0.00007 0.00008 0.00001 2.62029 R41 2.05081 -0.00001 0.00003 -0.00004 -0.00001 2.05080 R42 2.04980 -0.00001 -0.00000 -0.00002 -0.00002 2.04978 R43 2.63569 0.00001 0.00005 -0.00002 0.00003 2.63572 R44 2.63942 -0.00003 -0.00002 -0.00005 -0.00007 2.63935 R45 2.62201 -0.00001 0.00005 -0.00006 -0.00001 2.62201 R46 2.04652 0.00001 0.00000 0.00002 0.00002 2.04654 R47 2.62243 0.00002 0.00005 0.00001 0.00006 2.62249 R48 2.63032 -0.00002 -0.00003 -0.00001 -0.00004 2.63028 R49 2.04968 0.00001 0.00002 0.00000 0.00002 2.04970 R50 2.62005 0.00002 0.00000 0.00003 0.00003 2.62008 R51 2.05019 -0.00000 -0.00001 -0.00001 -0.00001 2.05017 A1 1.56448 -0.00000 0.00010 -0.00012 -0.00001 1.56447 A2 1.85029 -0.00000 -0.00024 0.00030 0.00006 1.85035 A3 1.91561 -0.00000 -0.00017 0.00019 0.00001 1.91563 A4 2.11267 -0.00002 0.00015 -0.00024 -0.00008 2.11259 A5 2.25088 0.00002 0.00003 0.00003 0.00006 2.25094 A6 1.78640 0.00001 0.00035 -0.00035 0.00000 1.78640 A7 1.78449 0.00000 0.00025 -0.00026 -0.00001 1.78448 A8 1.96120 0.00001 -0.00004 0.00004 -0.00000 1.96120 A9 2.01067 -0.00001 -0.00038 0.00038 0.00000 2.01067 A10 2.12141 0.00001 0.00018 -0.00018 0.00000 2.12141 A11 2.15108 0.00000 0.00020 -0.00020 -0.00000 2.15107 A12 1.92755 -0.00000 -0.00004 0.00004 -0.00001 1.92754 A13 2.14398 -0.00002 -0.00011 -0.00002 -0.00013 2.14385 A14 2.21162 0.00002 0.00015 -0.00002 0.00013 2.21176 A15 1.94260 -0.00002 -0.00013 0.00003 -0.00010 1.94250 A16 1.90261 0.00001 0.00008 -0.00008 0.00000 1.90261 A17 1.86643 0.00000 0.00018 -0.00007 0.00011 1.86654 A18 1.93491 0.00000 -0.00005 -0.00004 -0.00009 1.93483 A19 1.91765 0.00002 0.00009 0.00008 0.00017 1.91782 A20 1.89786 -0.00001 -0.00017 0.00007 -0.00009 1.89777 A21 1.91656 0.00001 0.00014 -0.00005 0.00009 1.91665 A22 1.93045 -0.00000 0.00009 -0.00010 -0.00001 1.93043 A23 1.87351 0.00000 -0.00004 0.00006 0.00001 1.87353 A24 1.91038 0.00001 0.00007 -0.00001 0.00006 1.91044 A25 1.90241 -0.00001 -0.00017 -0.00001 -0.00019 1.90222 A26 1.93008 0.00000 -0.00009 0.00012 0.00003 1.93010 A27 1.93987 -0.00001 -0.00015 0.00007 -0.00008 1.93979 A28 1.91445 -0.00002 0.00023 -0.00039 -0.00016 1.91430 A29 1.88994 0.00001 0.00004 0.00001 0.00005 1.88999 A30 1.91363 0.00004 0.00022 0.00009 0.00032 1.91394 A31 1.90937 -0.00001 -0.00020 0.00013 -0.00007 1.90930 A32 1.89592 -0.00001 -0.00016 0.00009 -0.00007 1.89585 A33 1.92118 0.00002 0.00003 0.00015 0.00018 1.92136 A34 1.92885 -0.00001 -0.00009 -0.00001 -0.00009 1.92875 A35 1.92848 -0.00002 0.00001 -0.00013 -0.00012 1.92836 A36 1.89761 -0.00000 0.00003 -0.00001 0.00002 1.89763 A37 1.89450 0.00000 0.00002 0.00001 0.00003 1.89453 A38 1.89242 0.00001 -0.00001 -0.00001 -0.00002 1.89241 A39 1.98205 -0.00001 -0.00008 0.00006 -0.00001 1.98204 A40 2.15622 -0.00006 0.00000 -0.00019 -0.00018 2.15604 A41 2.14491 0.00006 0.00007 0.00012 0.00019 2.14510 A42 1.92644 0.00001 -0.00012 0.00015 0.00002 1.92647 A43 2.10816 -0.00000 0.00005 -0.00005 0.00001 2.10816 A44 2.24828 -0.00001 0.00007 -0.00010 -0.00003 2.24825 A45 1.99049 -0.00001 0.00013 -0.00014 -0.00000 1.99049 A46 2.08372 0.00001 -0.00009 0.00010 0.00001 2.08373 A47 2.20890 -0.00000 -0.00004 0.00004 -0.00001 2.20889 A48 2.11553 0.00001 -0.00002 0.00006 0.00004 2.11557 A49 2.08944 -0.00000 -0.00007 0.00005 -0.00002 2.08942 A50 2.07821 -0.00001 0.00010 -0.00012 -0.00002 2.07819 A51 2.10692 0.00000 -0.00006 0.00007 0.00001 2.10693 A52 2.09788 -0.00000 0.00009 -0.00008 0.00001 2.09789 A53 2.07822 -0.00000 -0.00003 0.00001 -0.00002 2.07820 A54 2.08859 -0.00000 -0.00007 0.00004 -0.00002 2.08857 A55 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-0.00001 0.00017 0.00029 0.00046 0.99958 D63 2.33983 -0.00001 -0.00116 0.00006 -0.00110 2.33873 D64 -0.80410 -0.00000 -0.00075 -0.00022 -0.00096 -0.80506 D65 -1.80858 -0.00001 -0.00105 -0.00005 -0.00110 -1.80968 D66 1.33068 -0.00001 -0.00063 -0.00033 -0.00096 1.32972 D67 0.27715 -0.00000 -0.00125 0.00022 -0.00103 0.27612 D68 -2.86678 0.00000 -0.00083 -0.00006 -0.00089 -2.86767 D69 -0.01383 -0.00001 -0.00017 -0.00003 -0.00020 -0.01403 D70 3.14021 -0.00001 -0.00006 -0.00010 -0.00016 3.14005 D71 3.10076 -0.00000 -0.00010 0.00001 -0.00010 3.10066 D72 -0.02840 0.00000 0.00001 -0.00007 -0.00005 -0.02845 D73 2.85269 0.00001 0.00019 0.00043 0.00061 2.85331 D74 -0.28671 0.00001 0.00020 0.00038 0.00059 -0.28613 D75 -0.30194 0.00001 0.00007 0.00050 0.00057 -0.30137 D76 2.84184 0.00000 0.00009 0.00045 0.00054 2.84238 D77 3.13295 0.00000 -0.00004 0.00007 0.00003 3.13298 D78 -0.02840 0.00000 0.00004 0.00003 0.00007 -0.02833 D79 -0.01082 0.00000 -0.00006 0.00012 0.00006 -0.01076 D80 3.11102 0.00000 0.00002 0.00007 0.00010 3.11112 D81 -3.13638 -0.00000 0.00002 -0.00003 -0.00001 -3.13639 D82 -0.00367 -0.00000 0.00000 -0.00001 -0.00001 -0.00367 D83 0.00735 -0.00000 0.00004 -0.00007 -0.00004 0.00732 D84 3.14007 -0.00000 0.00002 -0.00006 -0.00004 3.14003 D85 0.00694 -0.00000 0.00004 -0.00009 -0.00005 0.00689 D86 3.13847 -0.00000 0.00008 -0.00008 -0.00001 3.13847 D87 -3.11512 -0.00000 -0.00004 -0.00005 -0.00009 -3.11521 D88 0.01641 -0.00000 -0.00000 -0.00004 -0.00005 0.01637 D89 3.13829 0.00000 0.00005 0.00002 0.00007 3.13836 D90 0.00048 0.00000 -0.00000 0.00003 0.00002 0.00050 D91 0.00671 0.00000 0.00002 0.00001 0.00002 0.00673 D92 -3.13110 -0.00000 -0.00004 0.00002 -0.00002 -3.13112 D93 3.14149 -0.00000 -0.00007 0.00003 -0.00005 3.14144 D94 0.00380 -0.00000 -0.00003 -0.00001 -0.00003 0.00377 D95 -0.00389 0.00000 -0.00002 0.00002 -0.00000 -0.00389 D96 -3.14157 0.00000 0.00003 -0.00002 0.00001 -3.14156 D97 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D98 -3.13275 0.00000 0.00002 -0.00001 0.00001 -3.13274 D99 3.13757 -0.00000 -0.00004 0.00004 -0.00000 3.13757 D100 0.00491 0.00000 -0.00003 0.00003 -0.00000 0.00491 D101 -3.10383 0.00000 -0.00015 0.00025 0.00010 -3.10373 D102 0.03214 0.00000 -0.00012 0.00026 0.00014 0.03228 D103 0.00097 0.00000 0.00015 -0.00011 0.00004 0.00101 D104 3.13694 0.00000 0.00018 -0.00010 0.00008 3.13702 D105 -0.02735 -0.00001 0.00019 -0.00043 -0.00024 -0.02759 D106 3.10272 -0.00000 0.00009 -0.00017 -0.00008 3.10264 D107 -3.13132 -0.00001 -0.00012 -0.00006 -0.00018 -3.13150 D108 -0.00125 -0.00000 -0.00022 0.00019 -0.00002 -0.00127 D109 3.13921 -0.00000 -0.00007 0.00009 0.00001 3.13922 D110 0.00009 -0.00000 0.00002 -0.00008 -0.00006 0.00002 D111 0.00329 -0.00000 -0.00010 0.00008 -0.00002 0.00326 D112 -3.13584 -0.00000 -0.00001 -0.00009 -0.00010 -3.13594 D113 -3.14003 -0.00000 -0.00003 0.00002 -0.00002 -3.14005 D114 0.00106 -0.00000 0.00006 -0.00011 -0.00004 0.00101 D115 -0.00091 0.00000 -0.00013 0.00018 0.00006 -0.00086 D116 3.14017 0.00000 -0.00003 0.00006 0.00003 3.14020 D117 0.00065 -0.00000 0.00006 -0.00010 -0.00004 0.00061 D118 3.14116 0.00000 0.00008 -0.00009 -0.00001 3.14115 D119 -3.14044 -0.00000 -0.00004 0.00003 -0.00001 -3.14044 D120 0.00008 0.00000 -0.00002 0.00003 0.00001 0.00009 D121 3.13069 0.00001 0.00002 0.00016 0.00018 3.13087 D122 0.00044 0.00000 0.00012 -0.00009 0.00002 0.00046 D123 -0.00985 0.00001 0.00000 0.00015 0.00015 -0.00969 D124 -3.14010 -0.00000 0.00009 -0.00009 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.008310 0.000006 NO RMS Displacement 0.001352 0.000004 NO Predicted change in Energy=-1.438605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995478 7.983988 6.706427 2 9 0 -2.013599 10.797017 2.824435 3 9 0 2.464074 9.475260 0.054561 4 8 0 1.049682 8.394604 4.508224 5 7 0 1.082909 11.161005 5.095019 6 7 0 2.109236 10.877411 5.923488 7 7 0 2.699200 12.492483 4.452634 8 7 0 -0.529392 7.361522 6.476810 9 7 0 3.814787 4.263287 11.912279 10 6 0 3.050723 11.702641 5.500082 11 6 0 1.452556 12.116408 4.223900 12 6 0 -0.144224 10.404495 5.144965 13 6 0 -0.083684 9.167927 4.205364 14 6 0 -1.387295 8.322359 4.372932 15 6 0 -1.376277 7.100060 3.447690 16 6 0 -1.519676 7.874430 5.800369 17 6 0 -2.201529 7.296160 8.061999 18 6 0 -0.888240 7.035376 7.764702 19 6 0 3.015526 4.735105 11.210871 20 6 0 0.111608 6.450052 8.664190 21 6 0 -0.089436 6.417941 10.052562 22 6 0 0.857562 5.853226 10.892111 23 6 0 2.034102 5.314968 10.349268 24 6 0 2.250877 5.348816 8.964354 25 6 0 1.294290 5.912830 8.134004 26 6 0 0.063409 9.644575 2.769287 27 6 0 1.204087 9.323183 2.033816 28 6 0 1.350972 9.799787 0.739039 29 6 0 0.394656 10.598929 0.128532 30 6 0 -0.748766 10.925906 0.851732 31 6 0 -0.893392 10.448242 2.145281 32 1 0 4.024223 11.739527 5.970131 33 1 0 0.790535 12.502619 3.462063 34 1 0 0.849928 7.941865 5.352834 35 1 0 -2.242040 8.957149 4.125578 36 1 0 -2.739755 7.103486 8.979541 37 1 0 -0.984664 6.853677 10.484841 38 1 0 0.698240 5.833704 11.965283 39 1 0 3.162283 4.931317 8.548698 40 1 0 1.453246 5.934192 7.061230 41 1 0 1.972946 8.705753 2.481572 42 1 0 0.543800 10.954572 -0.885249 43 1 0 -1.529198 11.547428 0.425521 44 1 0 -0.975094 11.057074 4.874839 45 1 0 -0.275549 10.079384 6.178199 46 1 0 -0.497974 6.483252 3.651381 47 1 0 -2.273327 6.495044 3.601809 48 1 0 -1.346222 7.412980 2.400762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893576 0.000000 3 F 8.733723 5.428517 0.000000 4 O 4.622124 4.241512 4.796190 0.000000 5 N 5.415101 3.856995 5.491409 2.828146 0.000000 6 N 5.919712 5.158330 6.044522 3.047943 1.349123 7 N 7.604963 5.266509 5.338723 4.417760 2.190408 8 N 2.553775 5.229277 7.394188 2.726915 4.352578 9 N 9.344742 12.619375 13.022848 8.918162 10.075550 10 C 7.200013 5.798845 5.912621 3.991372 2.080802 11 C 6.559332 3.964029 5.038078 3.754327 1.344724 12 C 4.052983 3.005577 5.794731 2.422915 1.442449 13 C 4.016911 2.878449 4.880030 1.405088 2.474831 14 C 2.854111 2.985637 5.900046 2.441799 3.831609 15 C 3.744664 3.802909 5.648292 2.947178 5.025193 16 C 1.735205 4.200197 7.172672 2.922640 4.251181 17 C 1.714945 6.302650 9.520263 4.940271 5.876014 18 C 2.541704 6.310516 8.754275 4.025879 5.294663 19 C 8.183973 11.505268 12.134102 7.885554 9.079143 20 C 3.979921 7.583887 9.423996 4.683303 5.989615 21 C 4.700446 8.667440 10.762325 5.995371 6.960480 22 C 6.075032 9.887974 11.539173 6.873829 7.863178 23 C 6.759484 10.151840 11.111881 6.676154 7.917578 24 C 6.290199 9.250257 9.821274 5.529629 7.079368 25 C 4.972904 7.936557 8.907116 4.400605 6.068233 26 C 5.255037 2.375948 3.627891 2.357767 2.957698 27 C 6.423635 3.626399 2.351201 2.647412 3.572568 28 C 7.602531 4.082117 1.346411 4.033865 4.571579 29 C 7.848543 3.620335 2.355970 4.946697 5.045356 30 C 6.926764 2.346908 3.614166 4.797066 4.627721 31 C 5.594227 1.355640 4.073129 3.684625 3.621430 32 H 7.995149 6.873065 6.523415 4.708882 3.122793 33 H 6.728880 3.343474 4.855585 4.247045 2.133531 34 H 4.076903 4.769118 5.747040 0.978898 3.237841 35 H 2.859282 2.265010 6.244128 3.361296 4.105130 36 H 2.451065 7.214901 10.600019 6.001624 6.794536 37 H 4.426894 8.677008 11.294124 6.498691 7.202646 38 H 6.776638 10.749123 12.579523 7.892367 8.702220 39 H 7.115530 9.693470 9.658431 5.725633 7.420290 40 H 4.911078 7.322329 7.915450 3.568520 5.596669 41 H 6.561676 4.514807 2.593015 2.248677 3.694663 42 H 8.887318 4.508534 2.599818 5.991569 6.008067 43 H 7.368709 2.559795 4.514168 5.767095 5.364386 44 H 4.108592 2.313067 6.129037 3.364948 2.072356 45 H 3.473863 3.844938 6.735685 2.717267 2.046605 46 H 4.221734 4.646453 5.537414 2.604359 5.144381 47 H 3.518112 4.379353 6.626282 3.933485 5.938450 48 H 4.645950 3.475140 4.927070 3.338464 5.216071 6 7 8 9 10 6 N 0.000000 7 N 2.262726 0.000000 8 N 4.430575 6.391232 0.000000 9 N 9.084115 11.162907 7.616775 0.000000 10 C 1.321619 1.358148 5.711089 9.851094 0.000000 11 C 2.203393 1.322072 5.622514 11.241121 2.086620 12 C 2.430603 3.595007 3.343928 9.959154 3.466840 13 C 3.268514 4.342609 2.936192 9.932276 4.233861 14 C 4.599809 5.839154 2.466883 10.018956 5.691465 15 C 5.704976 6.833568 3.156129 10.326843 6.707786 16 C 4.711905 6.398571 1.304343 8.879882 5.969415 17 C 5.998440 8.002902 2.305025 7.760092 7.318924 18 C 5.209238 7.322536 1.376157 6.856044 6.513624 19 C 8.155103 10.293237 6.471154 1.163359 9.008935 20 C 5.577049 7.806651 2.454850 5.389393 6.799976 21 C 6.462993 8.719847 3.724232 4.831567 7.649426 22 C 7.176094 9.430706 4.867594 3.509106 8.252247 23 C 7.108723 9.312860 5.075018 2.592273 8.083965 24 C 6.311283 8.461004 4.238957 3.509195 7.280936 25 C 5.495233 7.669295 2.858464 4.832107 6.598827 26 C 3.956549 4.229850 4.394255 11.252795 4.540587 27 C 4.285379 4.257993 5.156866 11.401856 4.592046 28 C 5.349276 4.781121 6.511753 12.710803 5.401624 29 C 6.049699 5.253030 7.185771 13.809212 6.093146 30 C 5.821790 5.225814 6.662918 13.694970 6.053643 31 C 4.845081 4.733869 5.331274 12.482582 5.327687 32 H 2.100618 2.150680 6.337118 9.552337 1.081670 33 H 3.230926 2.150426 6.104243 12.183548 3.146734 34 H 3.244832 4.993825 1.871535 8.083850 4.359887 35 H 5.084633 6.084522 3.317753 10.924752 6.118851 36 H 6.862555 8.894739 3.349021 7.722027 8.172422 37 H 6.824118 9.041820 4.065648 5.637591 8.040188 38 H 7.995822 10.236360 5.827919 3.490256 9.043087 39 H 6.584578 8.611818 4.881298 3.490803 7.426798 40 H 5.114704 7.167172 2.511905 5.648139 6.185800 41 H 4.072034 4.330341 4.902100 10.586129 4.387977 42 H 6.986805 5.958516 8.262062 14.807072 6.900487 43 H 6.626822 5.915244 7.425599 14.613777 6.837466 44 H 3.262673 3.967252 4.052415 10.891468 4.124911 45 H 2.527632 4.201161 2.745975 9.134413 3.762830 46 H 5.591837 6.853815 2.958952 9.579696 6.576699 47 H 6.618322 7.837040 3.472424 10.540862 7.685571 48 H 6.029268 6.810064 4.157407 11.270561 6.880415 11 12 13 14 15 11 C 0.000000 12 C 2.515693 0.000000 13 C 3.324743 1.554225 0.000000 14 C 4.741494 2.544907 1.562838 0.000000 15 C 5.811071 3.913820 2.553613 1.533039 0.000000 16 C 5.414221 2.953414 2.505843 1.501913 2.480989 17 C 7.163667 4.733217 4.781466 3.914752 4.691625 18 C 6.620687 4.332153 4.226580 3.661897 4.344992 19 C 10.283203 8.883762 8.850545 8.888793 9.227563 20 C 7.322698 5.299813 5.225525 4.916009 5.463349 21 C 8.295997 6.322984 6.461593 6.129392 6.763547 22 C 9.167687 7.399143 7.522351 7.323640 7.871724 23 C 9.171581 7.598234 7.554989 7.514449 7.902469 24 C 8.301176 6.773784 6.533282 6.569582 6.830570 25 C 7.334735 5.583793 5.284760 5.209836 5.522951 26 C 3.186784 2.502886 1.520246 2.534654 3.001247 27 C 3.558133 3.558992 2.529443 3.631580 3.687763 28 C 4.185846 4.691851 3.804326 4.783939 4.697149 29 C 4.493766 5.049039 4.347083 5.135470 5.137616 30 C 4.199361 4.366828 3.844434 4.425497 4.665819 31 C 3.550620 3.092130 2.557103 3.118613 3.624882 32 H 3.131267 4.454117 5.157755 6.596408 7.553328 33 H 1.080660 2.847465 3.526603 4.800749 5.820904 34 H 4.366287 2.663851 1.921340 2.471872 3.048639 35 H 4.862163 2.744958 2.170091 1.093038 2.158207 36 H 8.082138 5.686599 5.840324 4.953347 5.697407 37 H 8.534387 6.467529 6.752729 6.298776 7.052345 38 H 9.998518 8.253400 8.482027 8.257521 8.857577 39 H 8.558772 7.243899 6.881113 7.045200 7.163955 40 H 6.802223 5.119336 4.579865 4.582462 4.735306 41 H 3.865111 3.802867 2.723012 3.874978 3.837829 42 H 5.317811 6.094214 5.431407 6.189195 6.108872 43 H 4.862333 5.049514 4.694544 5.099339 5.379217 44 H 2.727525 1.090491 2.193555 2.810780 4.225596 45 H 3.309848 1.091108 2.181661 2.753562 4.188514 46 H 5.988722 4.210948 2.772366 2.166528 1.092410 47 H 6.772660 4.711498 3.507580 2.172271 1.092929 48 H 5.768815 4.233747 2.816102 2.172121 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431932 0.000000 18 C 2.227404 1.371540 0.000000 19 C 7.726380 6.609997 5.692689 0.000000 20 C 3.590461 2.535574 1.466758 4.226034 0.000000 21 C 4.716788 3.032251 2.500723 3.716773 1.403220 22 C 5.971798 4.410173 3.771736 2.451246 2.424104 23 C 6.314480 5.205505 4.263785 1.428914 2.797121 24 C 5.532323 4.942703 3.760014 2.451156 2.424725 25 C 4.148751 3.760258 2.481921 3.717095 1.403011 26 C 3.850588 6.217540 5.715569 10.201874 6.705012 27 C 4.868746 7.214294 6.515746 10.418738 7.308232 28 C 6.129003 8.515525 7.875023 11.750788 8.692800 29 C 6.577028 8.977102 8.523839 12.809045 9.494775 30 C 5.864709 8.202045 7.933778 12.641506 9.044778 31 C 4.514023 6.830403 6.574616 11.406335 7.713088 32 H 6.760371 7.929654 7.034332 8.805950 7.109505 33 H 5.676696 7.564329 7.156936 11.195038 8.009784 34 H 2.412439 4.131332 3.108064 7.020664 3.706171 35 H 2.121088 4.272697 4.332345 9.781055 5.694224 36 H 3.491429 1.081060 2.215531 6.611453 2.942225 37 H 4.824154 2.747129 2.727906 4.584428 2.163215 38 H 6.862206 5.077702 4.648205 2.673176 3.408993 39 H 6.175432 5.882162 4.631247 2.673425 3.409767 40 H 3.767301 4.026646 2.681424 4.593261 2.153041 41 H 4.889164 7.110160 6.236026 9.646434 6.839411 42 H 7.644782 10.048586 9.603775 13.824157 10.567369 43 H 6.509992 8.765906 8.639041 13.542010 9.826045 44 H 3.358928 5.080021 4.953071 9.799880 6.063395 45 H 2.559771 3.873556 3.486885 8.044892 4.416117 46 H 2.756338 4.797548 4.168520 8.517428 5.049845 47 H 2.702658 4.532134 4.420419 9.432241 5.596216 48 H 3.435164 5.726675 5.396683 10.188910 6.502540 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.411223 1.403084 0.000000 24 C 2.793615 2.431461 1.402185 0.000000 25 C 2.418821 2.793105 2.410841 1.386597 0.000000 26 C 7.967473 8.999182 8.949036 7.849677 6.649901 27 C 8.626350 9.519982 9.268303 8.057526 6.989345 28 C 10.012660 10.904296 10.627171 9.395573 8.354470 29 C 10.779674 11.772451 11.622025 10.444185 9.319681 30 C 10.267022 11.363168 11.376738 10.291571 9.073946 31 C 8.911496 10.034293 10.110693 9.076912 7.824367 32 H 7.868145 8.300733 8.025732 7.276766 6.788614 33 H 9.012898 9.971185 10.032067 9.142467 8.093585 34 H 5.029134 5.919971 5.767773 4.661506 3.471217 35 H 6.797824 8.063984 8.383626 7.524635 6.151503 36 H 2.940329 4.261662 5.278698 5.290132 4.290234 37 H 1.085433 2.135549 3.391010 3.878816 3.406649 38 H 2.149481 1.085110 2.159889 3.413410 3.878174 39 H 3.878831 3.413684 2.159174 1.085236 2.150520 40 H 3.400286 3.877763 3.395884 2.144939 1.084697 41 H 8.173579 8.950875 8.567486 7.305665 6.341214 42 H 11.858234 12.838551 12.658614 11.460947 10.359987 43 H 11.002930 12.151957 12.248323 11.208186 9.956982 44 H 7.008193 8.163714 8.485070 7.727564 6.498885 45 H 5.333994 6.431587 6.740323 6.043490 4.863100 46 H 6.414536 7.393414 7.255203 6.088580 4.861224 47 H 6.810839 7.960082 8.091645 7.109089 5.797211 48 H 7.817906 8.910247 8.888588 7.764061 6.487898 26 27 28 29 30 26 C 0.000000 27 C 1.394761 0.000000 28 C 2.409111 1.387507 0.000000 29 C 2.827384 2.431628 1.387763 0.000000 30 C 2.445088 2.789208 2.385318 1.391885 0.000000 31 C 1.396686 2.382772 2.726752 2.397718 1.386488 32 H 5.506567 5.411697 6.186533 6.971298 7.045667 33 H 3.029368 3.509947 3.877403 3.859169 3.416036 34 H 3.192577 3.612388 4.999003 5.878826 5.632073 35 H 2.761734 4.047869 5.008835 5.062014 4.101700 36 H 7.272009 8.289996 9.586968 10.019132 9.199794 37 H 8.271478 9.072426 10.445833 11.098765 10.461142 38 H 9.974572 10.538803 11.924111 12.763550 12.309970 39 H 8.075853 8.097327 9.379426 10.520493 10.510694 40 H 5.841178 6.068132 7.411031 8.422748 8.265829 41 H 2.147207 1.082981 2.149461 3.407625 3.872102 42 H 3.911841 3.408570 2.150201 1.084656 2.165329 43 H 3.413281 3.873594 3.383477 2.165425 1.084905 44 H 2.739889 3.978268 4.908787 4.961203 4.031603 45 H 3.453207 4.465095 5.684031 6.108811 5.414036 46 H 3.329745 3.684934 4.785368 5.490543 5.257196 47 H 4.009111 4.748619 5.679113 6.001971 5.433208 48 H 2.665124 3.207429 3.966488 4.282985 3.885498 31 32 33 34 35 31 C 0.000000 32 H 6.362376 0.000000 33 H 2.964792 4.162866 0.000000 34 H 4.428260 4.987930 4.937512 0.000000 35 H 2.822018 7.100004 4.712444 3.478107 0.000000 36 H 7.829658 8.735033 8.488588 5.171238 5.219649 37 H 9.081712 8.327249 9.185929 5.557642 6.815117 38 H 10.966298 9.048909 10.806835 6.942034 8.936561 39 H 9.374897 7.331007 9.424630 4.962250 8.060894 40 H 7.074596 6.442231 7.519137 2.704322 5.604593 41 H 3.371239 5.057822 4.095809 3.176294 4.531233 42 H 3.392050 7.728243 4.621305 6.934248 6.071161 43 H 2.137764 7.849846 3.938800 6.552766 4.572539 44 H 2.797827 5.163195 2.683837 3.641938 2.564416 45 H 4.096610 4.613828 3.792888 2.552825 3.056101 46 H 4.259793 7.311313 6.158643 2.615212 3.063788 47 H 4.433223 8.530691 6.745201 3.861878 2.517394 48 H 3.079471 7.765378 5.621078 3.717193 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.325657 0.000000 38 H 4.727241 2.462563 0.000000 39 H 6.303807 4.963999 4.308000 0.000000 40 H 4.756934 4.302322 4.962849 2.477726 0.000000 41 H 8.185378 8.730978 9.990712 7.243681 5.378188 42 H 11.087230 12.183288 13.834136 11.495017 9.443402 43 H 9.715210 11.113853 13.068061 11.479064 9.188907 44 H 5.966025 7.010048 8.964264 8.254697 6.076270 45 H 4.772398 5.427264 7.243231 6.628766 4.577236 46 H 5.813738 6.860777 8.424595 6.307907 3.966836 47 H 5.432104 7.011805 8.900296 7.514174 5.115613 48 H 6.731868 8.111466 9.907270 8.017630 5.634163 41 42 43 44 45 41 H 0.000000 42 H 4.293615 0.000000 43 H 4.956559 2.523275 0.000000 44 H 4.466249 5.957865 4.510422 0.000000 45 H 4.539565 7.164467 6.067956 1.773130 0.000000 46 H 3.523268 6.454380 6.092248 4.758607 4.400733 47 H 4.916605 6.925120 6.014076 4.911021 4.845244 48 H 3.562959 5.187767 4.585708 4.420205 4.746060 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326759 0.0737397 0.0661738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8071903734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7527836790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000869 0.000221 -0.000044 Rot= 1.000000 -0.000001 -0.000005 0.000024 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2299 216. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2413 609. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383536 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011649 0.000007530 0.000008548 2 9 0.000006521 0.000002705 -0.000007417 3 9 0.000004651 0.000002875 -0.000000617 4 8 -0.000020765 -0.000013384 0.000014899 5 7 -0.000033536 0.000035847 0.000006333 6 7 0.000017965 0.000005368 -0.000014866 7 7 0.000002655 0.000000748 -0.000000027 8 7 -0.000014075 0.000015654 -0.000013741 9 7 -0.000016838 -0.000024247 0.000002686 10 6 0.000007727 -0.000006577 0.000026606 11 6 0.000002474 -0.000014413 -0.000000806 12 6 -0.000000740 -0.000028261 -0.000011875 13 6 -0.000001130 0.000020462 -0.000017880 14 6 -0.000021847 -0.000023660 0.000002049 15 6 0.000020519 0.000012258 0.000009597 16 6 0.000062435 -0.000019456 -0.000012869 17 6 -0.000006945 -0.000000247 -0.000012429 18 6 0.000006353 -0.000004158 0.000005939 19 6 0.000037782 0.000050760 0.000000914 20 6 0.000000300 0.000001508 0.000001260 21 6 0.000000233 -0.000000875 -0.000017292 22 6 0.000011269 -0.000009530 -0.000003984 23 6 -0.000025095 -0.000017151 0.000004799 24 6 0.000001925 -0.000004196 0.000006303 25 6 -0.000005599 0.000011029 0.000007877 26 6 -0.000006898 -0.000005934 0.000007304 27 6 0.000003162 0.000006525 -0.000003425 28 6 -0.000002043 -0.000003128 0.000015811 29 6 -0.000000871 0.000003629 0.000000478 30 6 0.000005291 0.000002058 -0.000009958 31 6 -0.000008974 -0.000010662 0.000017060 32 1 -0.000000185 0.000006894 0.000001158 33 1 -0.000008630 0.000004188 0.000004641 34 1 0.000003195 0.000002639 -0.000008075 35 1 0.000000818 -0.000002505 0.000000239 36 1 -0.000000011 -0.000002798 -0.000001614 37 1 -0.000001673 -0.000003537 -0.000000274 38 1 -0.000000164 -0.000001798 -0.000002637 39 1 -0.000002104 0.000002123 0.000003375 40 1 -0.000001961 0.000002521 -0.000001039 41 1 0.000003367 0.000000463 -0.000002497 42 1 0.000000787 0.000001743 0.000000744 43 1 0.000001427 -0.000000931 -0.000001533 44 1 -0.000006498 0.000002232 -0.000005648 45 1 0.000001139 0.000000163 0.000003957 46 1 -0.000002195 -0.000001652 -0.000002313 47 1 -0.000003632 -0.000005592 -0.000001691 48 1 0.000002065 0.000002767 0.000001928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062435 RMS 0.000012444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054661 RMS 0.000007623 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.13D-07 DEPred=-1.44D-07 R= 7.86D-01 Trust test= 7.86D-01 RLast= 4.87D-03 DXMaxT set to 6.31D-02 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00179 0.00302 0.00356 0.00797 0.00959 Eigenvalues --- 0.01109 0.01163 0.01315 0.01632 0.01637 Eigenvalues --- 0.01802 0.01882 0.02039 0.02058 0.02077 Eigenvalues --- 0.02125 0.02137 0.02166 0.02170 0.02173 Eigenvalues --- 0.02179 0.02198 0.02201 0.02204 0.02217 Eigenvalues --- 0.02226 0.02232 0.02244 0.02246 0.02272 Eigenvalues --- 0.02371 0.02453 0.02495 0.02539 0.02883 Eigenvalues --- 0.03289 0.04525 0.04705 0.04900 0.05115 Eigenvalues --- 0.05407 0.05577 0.05631 0.05724 0.05999 Eigenvalues --- 0.06847 0.08402 0.08517 0.09415 0.12486 Eigenvalues --- 0.14921 0.15707 0.15977 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16018 0.16026 0.16125 0.16361 0.16648 Eigenvalues --- 0.18848 0.19425 0.20795 0.22028 0.22419 Eigenvalues --- 0.22443 0.22905 0.23221 0.23533 0.23722 Eigenvalues --- 0.24291 0.24423 0.24697 0.24964 0.24974 Eigenvalues --- 0.25003 0.25070 0.25279 0.25865 0.26123 Eigenvalues --- 0.26644 0.28222 0.29137 0.30059 0.30558 Eigenvalues --- 0.31232 0.33120 0.33929 0.34436 0.34493 Eigenvalues --- 0.34538 0.34610 0.34838 0.35028 0.35277 Eigenvalues --- 0.35359 0.35386 0.35405 0.35430 0.35446 Eigenvalues --- 0.35638 0.35884 0.35919 0.36090 0.36460 Eigenvalues --- 0.39255 0.41063 0.41526 0.41874 0.42332 Eigenvalues --- 0.42993 0.43572 0.44532 0.45372 0.46312 Eigenvalues --- 0.46562 0.46792 0.46931 0.47145 0.47357 Eigenvalues --- 0.47815 0.47841 0.49273 0.49789 0.52295 Eigenvalues --- 0.52766 0.53812 0.54211 0.56200 0.59834 Eigenvalues --- 0.64171 0.65966 1.25874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.79978540D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05628 0.26527 -0.19927 -0.08940 -0.13805 RFO-DIIS coefs: 0.04686 0.05342 -0.00476 0.00206 0.00759 Iteration 1 RMS(Cart)= 0.00035939 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00001 0.00008 -0.00002 0.00006 3.27912 R2 3.24078 -0.00001 -0.00004 0.00002 -0.00001 3.24076 R3 2.56179 -0.00001 -0.00001 0.00001 -0.00000 2.56178 R4 2.54435 0.00000 -0.00002 -0.00001 -0.00003 2.54432 R5 2.65523 -0.00001 0.00003 -0.00008 -0.00004 2.65519 R6 1.84985 -0.00001 -0.00006 0.00001 -0.00005 1.84980 R7 2.54947 0.00002 -0.00004 0.00005 0.00001 2.54949 R8 2.54116 -0.00001 0.00005 -0.00004 0.00001 2.54117 R9 2.72583 0.00002 0.00008 -0.00006 0.00002 2.72586 R10 2.49750 -0.00001 -0.00001 -0.00000 -0.00002 2.49748 R11 2.56653 0.00001 0.00005 -0.00002 0.00003 2.56656 R12 2.49835 0.00001 -0.00003 0.00003 0.00000 2.49835 R13 2.46485 -0.00002 0.00002 -0.00003 -0.00001 2.46484 R14 2.60056 0.00000 -0.00000 0.00001 0.00001 2.60057 R15 2.19843 -0.00000 0.00004 -0.00002 0.00001 2.19844 R16 2.04406 0.00000 -0.00001 0.00001 0.00000 2.04406 R17 2.04215 0.00000 -0.00002 0.00002 0.00000 2.04215 R18 2.93706 -0.00000 0.00016 -0.00013 0.00003 2.93709 R19 2.06073 0.00001 -0.00005 0.00005 -0.00000 2.06073 R20 2.06190 0.00000 -0.00005 0.00004 -0.00001 2.06189 R21 2.95334 -0.00002 0.00023 -0.00015 0.00007 2.95341 R22 2.87285 -0.00002 0.00007 -0.00012 -0.00005 2.87280 R23 2.89702 -0.00002 0.00001 -0.00006 -0.00005 2.89697 R24 2.83820 -0.00002 0.00001 -0.00004 -0.00003 2.83817 R25 2.06554 -0.00000 -0.00007 0.00005 -0.00002 2.06552 R26 2.06436 -0.00000 0.00000 -0.00001 -0.00001 2.06434 R27 2.06534 0.00001 -0.00004 0.00005 0.00001 2.06534 R28 2.06567 -0.00000 0.00001 -0.00002 -0.00000 2.06567 R29 2.59184 0.00000 0.00001 -0.00001 0.00000 2.59184 R30 2.04291 -0.00000 0.00001 -0.00001 -0.00000 2.04290 R31 2.77177 -0.00000 0.00002 0.00000 0.00002 2.77179 R32 2.70026 0.00001 -0.00009 0.00007 -0.00002 2.70024 R33 2.65170 -0.00001 0.00008 -0.00008 -0.00000 2.65170 R34 2.65131 -0.00001 0.00011 -0.00010 0.00001 2.65131 R35 2.61886 0.00001 -0.00002 0.00004 0.00002 2.61887 R36 2.05117 -0.00000 -0.00002 0.00001 -0.00001 2.05116 R37 2.65145 -0.00001 0.00010 -0.00011 -0.00001 2.65144 R38 2.05056 -0.00000 0.00000 -0.00001 -0.00001 2.05055 R39 2.64975 -0.00001 0.00006 -0.00006 -0.00000 2.64975 R40 2.62029 0.00001 -0.00003 0.00004 0.00001 2.62030 R41 2.05080 -0.00000 0.00001 -0.00002 -0.00001 2.05079 R42 2.04978 0.00000 -0.00001 -0.00000 -0.00001 2.04978 R43 2.63572 0.00000 0.00004 -0.00002 0.00001 2.63573 R44 2.63935 -0.00000 -0.00002 -0.00001 -0.00003 2.63932 R45 2.62201 -0.00001 0.00002 -0.00003 -0.00002 2.62199 R46 2.04654 0.00000 0.00001 -0.00000 0.00001 2.04655 R47 2.62249 0.00000 0.00005 -0.00003 0.00003 2.62252 R48 2.63028 -0.00001 -0.00004 0.00002 -0.00002 2.63026 R49 2.04970 -0.00000 0.00002 -0.00001 0.00001 2.04971 R50 2.62008 0.00001 0.00001 0.00001 0.00002 2.62011 R51 2.05017 -0.00000 -0.00001 0.00000 -0.00001 2.05017 A1 1.56447 -0.00001 -0.00001 -0.00000 -0.00001 1.56445 A2 1.85035 0.00000 0.00009 -0.00006 0.00003 1.85038 A3 1.91563 -0.00001 0.00006 -0.00009 -0.00003 1.91560 A4 2.11259 -0.00000 -0.00012 0.00006 -0.00006 2.11253 A5 2.25094 0.00002 0.00006 0.00001 0.00007 2.25101 A6 1.78640 0.00002 -0.00010 0.00014 0.00004 1.78645 A7 1.78448 0.00001 -0.00009 0.00010 0.00002 1.78450 A8 1.96120 -0.00000 -0.00009 0.00009 0.00000 1.96120 A9 2.01067 -0.00001 0.00012 -0.00015 -0.00003 2.01064 A10 2.12141 0.00001 -0.00008 0.00011 0.00003 2.12144 A11 2.15107 0.00000 -0.00004 0.00004 0.00000 2.15108 A12 1.92754 0.00000 0.00001 -0.00000 0.00000 1.92755 A13 2.14385 -0.00000 -0.00007 -0.00000 -0.00007 2.14378 A14 2.21176 0.00000 0.00006 0.00001 0.00007 2.21182 A15 1.94250 0.00002 -0.00003 0.00004 0.00001 1.94251 A16 1.90261 -0.00000 0.00013 -0.00011 0.00003 1.90264 A17 1.86654 -0.00001 0.00004 -0.00005 -0.00001 1.86653 A18 1.93483 -0.00001 0.00002 -0.00007 -0.00004 1.93479 A19 1.91782 -0.00001 -0.00000 0.00006 0.00005 1.91788 A20 1.89777 0.00000 -0.00016 0.00013 -0.00004 1.89773 A21 1.91665 0.00001 0.00001 0.00004 0.00005 1.91670 A22 1.93043 -0.00002 -0.00005 -0.00005 -0.00010 1.93033 A23 1.87353 0.00000 -0.00001 0.00001 0.00000 1.87353 A24 1.91044 -0.00000 0.00006 -0.00004 0.00002 1.91046 A25 1.90222 -0.00000 -0.00006 0.00002 -0.00005 1.90217 A26 1.93010 0.00001 0.00005 0.00003 0.00008 1.93018 A27 1.93979 0.00000 -0.00007 0.00002 -0.00005 1.93974 A28 1.91430 -0.00003 -0.00020 0.00004 -0.00015 1.91415 A29 1.88999 0.00001 0.00021 -0.00016 0.00005 1.89005 A30 1.91394 0.00002 0.00024 -0.00008 0.00016 1.91411 A31 1.90930 -0.00001 -0.00008 0.00008 -0.00001 1.90930 A32 1.89585 0.00001 -0.00010 0.00009 -0.00001 1.89583 A33 1.92136 0.00001 0.00012 -0.00002 0.00010 1.92146 A34 1.92875 0.00000 -0.00010 0.00007 -0.00004 1.92872 A35 1.92836 -0.00001 -0.00003 -0.00005 -0.00008 1.92828 A36 1.89763 -0.00000 0.00001 -0.00000 0.00001 1.89764 A37 1.89453 0.00000 0.00003 -0.00001 0.00002 1.89455 A38 1.89241 0.00000 -0.00003 0.00002 -0.00001 1.89240 A39 1.98204 0.00001 0.00004 -0.00004 -0.00000 1.98204 A40 2.15604 -0.00002 -0.00006 -0.00007 -0.00013 2.15591 A41 2.14510 0.00001 0.00002 0.00011 0.00013 2.14523 A42 1.92647 0.00000 -0.00002 0.00004 0.00002 1.92648 A43 2.10816 -0.00000 0.00001 -0.00000 0.00001 2.10817 A44 2.24825 -0.00000 0.00002 -0.00004 -0.00002 2.24823 A45 1.99049 -0.00000 0.00009 -0.00009 -0.00000 1.99049 A46 2.08373 -0.00000 -0.00007 0.00007 0.00000 2.08374 A47 2.20889 0.00000 -0.00002 0.00002 0.00000 2.20890 A48 2.11557 0.00001 0.00000 0.00003 0.00003 2.11560 A49 2.08942 -0.00000 -0.00006 0.00005 -0.00001 2.08941 A50 2.07819 -0.00000 0.00006 -0.00007 -0.00002 2.07817 A51 2.10693 0.00000 -0.00004 0.00005 0.00001 2.10694 A52 2.09789 -0.00000 0.00006 -0.00006 0.00000 2.09789 A53 2.07820 -0.00000 -0.00002 0.00001 -0.00001 2.07819 A54 2.08857 0.00000 -0.00006 0.00005 -0.00000 2.08857 A55 2.10150 -0.00000 -0.00005 0.00005 -0.00000 2.10150 A56 2.09307 -0.00000 0.00011 -0.00010 0.00000 2.09308 A57 2.09246 0.00000 -0.00005 0.00005 -0.00000 2.09246 A58 2.09343 0.00000 -0.00007 0.00007 -0.00000 2.09343 A59 2.09729 -0.00001 0.00012 -0.00012 0.00001 2.09729 A60 2.08820 0.00000 -0.00009 0.00008 -0.00001 2.08819 A61 2.09306 -0.00000 0.00010 -0.00010 0.00001 2.09306 A62 2.10192 0.00000 -0.00002 0.00002 0.00001 2.10192 A63 2.10714 0.00000 0.00000 0.00002 0.00002 2.10716 A64 2.08257 -0.00001 0.00002 -0.00006 -0.00004 2.08253 A65 2.09344 0.00000 -0.00002 0.00004 0.00002 2.09346 A66 2.10018 -0.00001 0.00003 -0.00003 0.00000 2.10018 A67 2.13669 0.00001 0.00002 -0.00002 -0.00000 2.13668 A68 2.04570 0.00000 -0.00005 0.00005 -0.00000 2.04570 A69 2.09381 0.00000 0.00004 -0.00002 0.00002 2.09383 A70 2.08745 0.00000 -0.00000 0.00002 0.00001 2.08746 A71 2.10191 -0.00000 -0.00004 0.00001 -0.00003 2.10188 A72 2.07045 -0.00000 0.00001 0.00001 0.00001 2.07046 A73 2.07699 -0.00000 0.00005 -0.00003 0.00002 2.07700 A74 2.13575 0.00000 -0.00006 0.00003 -0.00003 2.13571 A75 2.06326 -0.00000 0.00004 -0.00002 0.00002 2.06328 A76 2.10045 0.00000 -0.00003 0.00000 -0.00002 2.10043 A77 2.11948 -0.00000 -0.00002 0.00001 -0.00000 2.11948 A78 2.08233 0.00000 -0.00003 0.00002 -0.00001 2.08232 A79 2.11929 -0.00000 -0.00001 0.00000 -0.00000 2.11929 A80 2.08157 0.00000 0.00003 -0.00002 0.00002 2.08158 A81 2.08322 0.00001 -0.00002 0.00002 0.00000 2.08322 A82 2.05439 -0.00000 -0.00004 0.00003 -0.00001 2.05438 A83 2.14552 -0.00000 0.00005 -0.00005 0.00000 2.14553 A84 3.14170 -0.00001 -0.00001 -0.00012 -0.00014 3.14157 A85 3.14122 0.00005 0.00007 0.00125 0.00132 3.14254 D1 0.00085 -0.00001 0.00000 -0.00016 -0.00016 0.00069 D2 3.14043 0.00000 0.00026 -0.00022 0.00004 3.14047 D3 0.00739 0.00001 -0.00002 0.00016 0.00014 0.00753 D4 -3.10980 0.00000 0.00005 0.00001 0.00006 -3.10974 D5 1.28477 -0.00000 0.00010 -0.00034 -0.00024 1.28454 D6 -0.82564 0.00001 0.00005 -0.00028 -0.00023 -0.82587 D7 -2.93277 -0.00000 0.00002 -0.00029 -0.00026 -2.93304 D8 0.00832 0.00000 0.00004 0.00001 0.00006 0.00838 D9 3.06181 0.00000 0.00002 -0.00017 -0.00015 3.06165 D10 -0.00988 -0.00000 -0.00004 -0.00002 -0.00005 -0.00993 D11 3.13974 0.00000 0.00010 -0.00005 0.00005 3.13979 D12 -3.05435 0.00000 0.00001 0.00018 0.00019 -3.05416 D13 0.09527 0.00001 0.00014 0.00015 0.00029 0.09556 D14 -1.55460 0.00001 0.00044 -0.00010 0.00035 -1.55425 D15 2.58913 0.00000 0.00034 0.00003 0.00037 2.58950 D16 0.54022 0.00001 0.00044 -0.00003 0.00041 0.54063 D17 1.48028 0.00000 0.00041 -0.00032 0.00008 1.48036 D18 -0.65918 -0.00000 0.00031 -0.00020 0.00011 -0.65907 D19 -2.70809 0.00000 0.00041 -0.00026 0.00015 -2.70794 D20 -0.00439 -0.00000 -0.00004 -0.00000 -0.00005 -0.00443 D21 3.12929 -0.00000 0.00002 -0.00004 -0.00002 3.12927 D22 -0.00125 0.00000 0.00002 -0.00001 0.00001 -0.00123 D23 -3.13478 0.00000 -0.00004 0.00003 -0.00001 -3.13479 D24 0.00659 0.00000 0.00001 0.00002 0.00002 0.00661 D25 3.13976 -0.00000 -0.00013 0.00005 -0.00008 3.13968 D26 -0.00892 0.00000 0.00002 0.00011 0.00013 -0.00880 D27 3.13467 -0.00000 -0.00024 0.00017 -0.00007 3.13460 D28 0.01498 -0.00000 -0.00003 0.00002 -0.00001 0.01497 D29 -3.13812 -0.00000 -0.00002 0.00000 -0.00002 -3.13814 D30 0.94529 0.00000 -0.00007 0.00008 0.00001 0.94530 D31 3.06771 -0.00002 -0.00009 0.00001 -0.00007 3.06764 D32 -1.10252 -0.00000 -0.00003 0.00003 0.00000 -1.10252 D33 3.06608 0.00001 0.00010 -0.00007 0.00002 3.06610 D34 -1.09468 -0.00001 0.00008 -0.00014 -0.00006 -1.09474 D35 1.01827 0.00000 0.00014 -0.00012 0.00002 1.01829 D36 -1.11891 0.00001 -0.00010 0.00008 -0.00002 -1.11893 D37 1.00351 -0.00001 -0.00011 0.00001 -0.00010 1.00341 D38 3.11646 0.00000 -0.00005 0.00003 -0.00002 3.11644 D39 -1.04064 -0.00000 0.00009 0.00001 0.00010 -1.04055 D40 1.07868 0.00000 0.00021 -0.00004 0.00017 1.07885 D41 -3.13826 -0.00000 0.00010 0.00000 0.00010 -3.13816 D42 3.12844 0.00000 0.00007 0.00002 0.00009 3.12853 D43 -1.03542 0.00001 0.00019 -0.00003 0.00016 -1.03526 D44 1.03082 0.00000 0.00008 0.00001 0.00009 1.03091 D45 1.03247 -0.00000 0.00008 0.00001 0.00009 1.03256 D46 -3.13140 0.00000 0.00020 -0.00005 0.00016 -3.13124 D47 -1.06515 -0.00000 0.00009 -0.00000 0.00009 -1.06506 D48 -0.03412 -0.00001 0.00002 -0.00023 -0.00021 -0.03432 D49 -3.13688 -0.00001 -0.00006 -0.00003 -0.00008 -3.13697 D50 2.04083 0.00000 -0.00001 -0.00016 -0.00017 2.04066 D51 -1.06193 0.00000 -0.00009 0.00004 -0.00005 -1.06198 D52 -2.14146 0.00000 0.00005 -0.00018 -0.00013 -2.14159 D53 1.03896 0.00001 -0.00002 0.00002 -0.00001 1.03895 D54 1.00577 -0.00001 0.00030 -0.00002 0.00029 1.00606 D55 3.10220 -0.00001 0.00033 0.00001 0.00034 3.10254 D56 -1.08655 -0.00001 0.00021 0.00005 0.00025 -1.08630 D57 -1.11376 0.00001 0.00043 -0.00003 0.00040 -1.11336 D58 0.98267 0.00001 0.00046 -0.00001 0.00045 0.98312 D59 3.07710 0.00001 0.00034 0.00003 0.00036 3.07747 D60 3.09191 -0.00000 0.00047 -0.00015 0.00032 3.09223 D61 -1.09485 0.00000 0.00049 -0.00012 0.00037 -1.09448 D62 0.99958 -0.00000 0.00037 -0.00008 0.00029 0.99987 D63 2.33873 -0.00000 -0.00027 -0.00017 -0.00044 2.33829 D64 -0.80506 0.00000 0.00002 -0.00024 -0.00023 -0.80529 D65 -1.80968 -0.00000 -0.00032 -0.00017 -0.00049 -1.81017 D66 1.32972 0.00000 -0.00004 -0.00024 -0.00028 1.32944 D67 0.27612 0.00000 -0.00035 -0.00007 -0.00041 0.27570 D68 -2.86767 0.00001 -0.00006 -0.00014 -0.00020 -2.86787 D69 -0.01403 -0.00000 0.00003 -0.00014 -0.00011 -0.01413 D70 3.14005 -0.00000 0.00002 -0.00012 -0.00010 3.13995 D71 3.10066 0.00000 -0.00004 0.00003 -0.00002 3.10064 D72 -0.02845 0.00000 -0.00005 0.00004 -0.00001 -0.02846 D73 2.85331 0.00001 0.00027 0.00022 0.00049 2.85380 D74 -0.28613 0.00001 0.00031 0.00016 0.00047 -0.28566 D75 -0.30137 0.00001 0.00028 0.00020 0.00048 -0.30089 D76 2.84238 0.00001 0.00032 0.00014 0.00046 2.84284 D77 3.13298 0.00000 0.00000 0.00001 0.00001 3.13299 D78 -0.02833 0.00000 0.00009 -0.00005 0.00004 -0.02829 D79 -0.01076 0.00000 -0.00004 0.00007 0.00003 -0.01072 D80 3.11112 0.00000 0.00005 0.00002 0.00006 3.11118 D81 -3.13639 0.00000 -0.00002 0.00002 -0.00000 -3.13639 D82 -0.00367 -0.00000 0.00000 -0.00001 -0.00000 -0.00368 D83 0.00732 -0.00000 0.00002 -0.00004 -0.00002 0.00730 D84 3.14003 -0.00000 0.00004 -0.00007 -0.00003 3.14001 D85 0.00689 0.00000 0.00003 -0.00004 -0.00001 0.00689 D86 3.13847 -0.00000 0.00006 -0.00007 -0.00002 3.13845 D87 -3.11521 -0.00000 -0.00005 0.00002 -0.00003 -3.11524 D88 0.01637 -0.00000 -0.00003 -0.00001 -0.00004 0.01632 D89 3.13836 -0.00000 0.00001 -0.00007 -0.00006 3.13830 D90 0.00050 -0.00000 -0.00001 -0.00003 -0.00004 0.00046 D91 0.00673 -0.00000 -0.00001 -0.00004 -0.00005 0.00669 D92 -3.13112 -0.00000 -0.00003 0.00001 -0.00003 -3.13115 D93 3.14144 0.00000 -0.00003 0.00010 0.00007 3.14151 D94 0.00377 0.00000 -0.00001 0.00005 0.00004 0.00381 D95 -0.00389 0.00000 -0.00001 0.00006 0.00005 -0.00384 D96 -3.14156 0.00000 0.00002 0.00001 0.00002 -3.14154 D97 -0.00008 -0.00000 -0.00000 -0.00002 -0.00002 -0.00011 D98 -3.13274 -0.00000 -0.00002 0.00001 -0.00002 -3.13276 D99 3.13757 0.00000 -0.00002 0.00003 0.00001 3.13757 D100 0.00491 0.00000 -0.00004 0.00006 0.00001 0.00492 D101 -3.10373 0.00000 0.00005 0.00008 0.00013 -3.10360 D102 0.03228 0.00000 0.00008 0.00006 0.00013 0.03241 D103 0.00101 0.00000 0.00012 -0.00011 0.00001 0.00102 D104 3.13702 0.00000 0.00015 -0.00013 0.00002 3.13703 D105 -0.02759 0.00000 0.00010 -0.00021 -0.00010 -0.02769 D106 3.10264 -0.00000 -0.00009 -0.00004 -0.00014 3.10250 D107 -3.13150 0.00000 0.00003 -0.00001 0.00002 -3.13148 D108 -0.00127 -0.00000 -0.00017 0.00015 -0.00002 -0.00129 D109 3.13922 -0.00000 -0.00005 0.00004 -0.00001 3.13922 D110 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 D111 0.00326 -0.00000 -0.00007 0.00006 -0.00001 0.00325 D112 -3.13594 0.00000 -0.00005 0.00003 -0.00002 -3.13595 D113 -3.14005 0.00000 -0.00002 0.00003 0.00001 -3.14004 D114 0.00101 0.00000 0.00001 -0.00002 -0.00002 0.00100 D115 -0.00086 -0.00000 -0.00005 0.00006 0.00002 -0.00084 D116 3.14020 -0.00000 -0.00002 0.00001 -0.00001 3.14019 D117 0.00061 0.00000 0.00001 -0.00002 -0.00002 0.00059 D118 3.14115 -0.00000 -0.00002 -0.00002 -0.00003 3.14112 D119 -3.14044 0.00000 -0.00002 0.00003 0.00001 -3.14044 D120 0.00009 -0.00000 -0.00005 0.00004 -0.00001 0.00009 D121 3.13087 -0.00000 -0.00009 0.00007 -0.00002 3.13085 D122 0.00046 0.00000 0.00010 -0.00009 0.00002 0.00048 D123 -0.00969 -0.00000 -0.00007 0.00007 -0.00000 -0.00969 D124 -3.14010 0.00000 0.00013 -0.00009 0.00003 -3.14007 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001597 0.000006 NO RMS Displacement 0.000359 0.000004 NO Predicted change in Energy=-8.149606D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995237 7.984516 6.706516 2 9 0 -2.013827 10.796725 2.824396 3 9 0 2.464199 9.475959 0.054622 4 8 0 1.049549 8.394352 4.507945 5 7 0 1.082808 11.160789 5.094961 6 7 0 2.109251 10.876844 5.923176 7 7 0 2.699211 12.492170 4.452627 8 7 0 -0.529308 7.361382 6.476770 9 7 0 3.814227 4.262542 11.912518 10 6 0 3.050798 11.702036 5.499855 11 6 0 1.452480 12.116324 4.223987 12 6 0 -0.144323 10.404251 5.144869 13 6 0 -0.083784 9.167721 4.205189 14 6 0 -1.387363 8.322038 4.372789 15 6 0 -1.376199 7.099769 3.447556 16 6 0 -1.519548 7.874315 5.800291 17 6 0 -2.201341 7.296675 8.062102 18 6 0 -0.888121 7.035578 7.764764 19 6 0 3.015595 4.735372 11.211062 20 6 0 0.111690 6.450245 8.664307 21 6 0 -0.089478 6.417923 10.052656 22 6 0 0.857510 5.853210 10.892232 23 6 0 2.034162 5.315161 10.349434 24 6 0 2.251053 5.349166 8.964543 25 6 0 1.294479 5.913192 8.134178 26 6 0 0.063290 9.644509 2.769183 27 6 0 1.204064 9.323375 2.033733 28 6 0 1.351018 9.800232 0.739065 29 6 0 0.394638 10.599387 0.128644 30 6 0 -0.748866 10.926111 0.851802 31 6 0 -0.893540 10.448176 2.145259 32 1 0 4.024379 11.738682 5.969757 33 1 0 0.790327 12.502807 3.462403 34 1 0 0.849930 7.941719 5.352612 35 1 0 -2.242188 8.956709 4.125448 36 1 0 -2.739519 7.104279 8.979728 37 1 0 -0.984806 6.853466 10.484911 38 1 0 0.698087 5.833543 11.965381 39 1 0 3.162534 4.931811 8.548919 40 1 0 1.453498 5.934707 7.061419 41 1 0 1.972962 8.705934 2.481415 42 1 0 0.543835 10.955246 -0.885059 43 1 0 -1.529312 11.547649 0.425647 44 1 0 -0.975218 11.056802 4.874763 45 1 0 -0.275660 10.079139 6.178097 46 1 0 -0.498020 6.482836 3.651379 47 1 0 -2.273366 6.494861 3.601442 48 1 0 -1.345905 7.412780 2.400664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893112 0.000000 3 F 8.733701 5.428515 0.000000 4 O 4.621902 4.241463 4.796165 0.000000 5 N 5.414451 3.857092 5.491075 2.828227 0.000000 6 N 5.919036 5.158356 6.043872 3.047723 1.349130 7 N 7.604321 5.266725 5.338090 4.417755 2.190416 8 N 2.553798 5.229266 7.394356 2.726919 4.352450 9 N 9.344750 12.619657 13.023517 8.918688 10.075989 10 C 7.199342 5.798973 5.911860 3.991197 2.080834 11 C 6.558732 3.964275 5.037729 3.754472 1.344729 12 C 4.052354 3.005607 5.794542 2.422952 1.442461 13 C 4.016612 2.878421 4.880004 1.405064 2.474864 14 C 2.854026 2.985641 5.900222 2.441728 3.831682 15 C 3.744982 3.802945 5.648622 2.946969 5.025191 16 C 1.735237 4.200089 7.172742 2.922475 4.250961 17 C 1.714938 6.302308 9.520309 4.940163 5.875453 18 C 2.541714 6.310363 8.754416 4.025879 5.294316 19 C 8.184008 11.505271 12.134387 7.885762 9.079006 20 C 3.979941 7.583817 9.424220 4.683426 5.989369 21 C 4.700458 8.667455 10.762599 5.995621 6.960444 22 C 6.075059 9.888018 11.539478 6.874111 7.863174 23 C 6.759524 10.151846 11.112170 6.676367 7.917445 24 C 6.290256 9.250217 9.821535 5.529741 7.079084 25 C 4.972953 7.936471 8.907344 4.400649 6.067860 26 C 5.254784 2.375934 3.627894 2.357731 2.957662 27 C 6.423517 3.626393 2.351192 2.647392 3.572381 28 C 7.602449 4.082130 1.346397 4.033837 4.571311 29 C 7.848389 3.620321 2.355982 4.946652 5.045102 30 C 6.926532 2.346911 3.614170 4.797029 4.627580 31 C 5.593908 1.355638 4.073129 3.684572 3.621396 32 H 7.994473 6.873173 6.522492 4.708614 3.122830 33 H 6.728278 3.343807 4.855577 4.247324 2.133495 34 H 4.076788 4.769071 5.747039 0.978870 3.237751 35 H 2.859048 2.265071 6.244303 3.361262 4.105304 36 H 2.451061 7.214492 10.600050 6.001513 6.793885 37 H 4.426892 8.677077 11.294425 6.499004 7.202751 38 H 6.776650 10.749199 12.579846 7.892694 8.702313 39 H 7.115589 9.693405 9.658677 5.725676 7.419924 40 H 4.911102 7.322153 7.915629 3.568369 5.596097 41 H 6.561625 4.514812 2.592986 2.248688 3.694497 42 H 8.887197 4.508527 2.599824 5.991529 6.007776 43 H 7.368457 2.559811 4.514165 5.767058 5.364263 44 H 4.107887 2.313083 6.128818 3.364948 2.072384 45 H 3.473151 3.844927 6.735547 2.717369 2.046604 46 H 4.221967 4.646634 5.538067 2.604337 5.144530 47 H 3.518758 4.379178 6.626567 3.933393 5.938467 48 H 4.646239 3.475163 4.927222 3.338011 5.215885 6 7 8 9 10 6 N 0.000000 7 N 2.262707 0.000000 8 N 4.430230 6.391047 0.000000 9 N 9.084501 11.163334 7.616854 0.000000 10 C 1.321610 1.358165 5.710762 9.851454 0.000000 11 C 2.203384 1.322072 5.622454 11.241585 2.086646 12 C 2.430577 3.595037 3.343834 9.959507 3.466851 13 C 3.268331 4.342609 2.936227 9.932683 4.233736 14 C 4.599679 5.839217 2.466953 10.019160 5.691391 15 C 5.704679 6.833529 3.156232 10.326953 6.707540 16 C 4.711525 6.398337 1.304339 8.879943 5.969068 17 C 5.997818 8.002305 2.305029 7.760072 7.318284 18 C 5.208744 7.322131 1.376162 6.856069 6.513120 19 C 8.154807 10.292932 6.471151 1.163367 9.008526 20 C 5.576633 7.806304 2.454866 5.389407 6.799517 21 C 6.462894 8.719724 3.724316 4.831528 7.649260 22 C 7.176021 9.430597 4.867664 3.509044 8.252091 23 C 7.108426 9.312577 5.075030 2.592271 8.083573 24 C 6.310725 8.460540 4.238919 3.509248 7.280290 25 C 5.494564 7.668771 2.858401 4.832146 6.598109 26 C 3.956296 4.229803 4.394320 11.253252 4.540395 27 C 4.284903 4.257672 5.156993 11.402429 4.591564 28 C 5.348740 4.780659 6.511903 12.711391 5.401040 29 C 6.049255 5.252668 7.185893 13.809739 6.092695 30 C 5.821520 5.225678 6.663015 13.695416 6.053421 31 C 4.844912 4.733891 5.331317 12.482968 5.327596 32 H 2.100630 2.150697 6.336710 9.552657 1.081670 33 H 3.230901 2.150464 6.104270 12.184022 3.146772 34 H 3.244440 4.993638 1.871582 8.084292 4.359528 35 H 5.084660 6.084731 3.317792 10.924918 6.118947 36 H 6.861875 8.894031 3.349019 7.721937 8.171698 37 H 6.824235 9.041870 4.065790 5.637524 8.040243 38 H 7.995906 10.236371 5.828005 3.490154 9.043091 39 H 6.583871 8.611232 4.881221 3.490906 7.425983 40 H 5.113739 7.166444 2.511720 5.648216 6.184815 41 H 4.071504 4.329976 4.902248 10.586770 4.387407 42 H 6.986325 5.958076 8.262204 14.807624 6.899977 43 H 6.626609 5.915157 7.425693 14.614185 6.837311 44 H 3.262745 3.967356 4.052332 10.891774 4.125030 45 H 2.527671 4.201169 2.745861 9.134745 3.762861 46 H 5.591622 6.853931 2.958996 9.579750 6.576551 47 H 6.618123 7.837011 3.472766 10.541159 7.685399 48 H 6.028759 6.809825 4.157416 11.270596 6.879949 11 12 13 14 15 11 C 0.000000 12 C 2.515749 0.000000 13 C 3.324864 1.554242 0.000000 14 C 4.741671 2.544968 1.562877 0.000000 15 C 5.811204 3.913820 2.553580 1.533011 0.000000 16 C 5.414085 2.953201 2.505727 1.501897 2.481096 17 C 7.163138 4.732716 4.781280 3.914711 4.691873 18 C 6.620384 4.331864 4.226531 3.661928 4.345184 19 C 10.283044 8.883691 8.850657 8.888880 9.227690 20 C 7.322473 5.299637 5.225574 4.916086 5.463532 21 C 8.295950 6.322990 6.461756 6.129523 6.763720 22 C 9.167664 7.399177 7.522536 7.323777 7.871884 23 C 9.171438 7.598167 7.555108 7.514548 7.902614 24 C 8.300904 6.773597 6.533320 6.569646 6.830718 25 C 7.334398 5.583523 5.284744 5.209881 5.523125 26 C 3.186875 2.502837 1.520221 2.534734 3.001337 27 C 3.558017 3.558877 2.529428 3.631714 3.687964 28 C 4.185602 4.691694 3.804306 4.784113 4.697461 29 C 4.493547 5.048868 4.347043 5.135622 5.137934 30 C 4.199305 4.366718 3.844408 4.425632 4.666088 31 C 3.550724 3.092072 2.557065 3.118687 3.625019 32 H 3.131292 4.454124 5.157572 6.596265 7.552963 33 H 1.080660 2.847491 3.526841 4.801038 5.821244 34 H 4.366255 2.663786 1.921323 2.471877 3.048568 35 H 4.862452 2.745111 2.170159 1.093028 2.158171 36 H 8.081492 5.686035 5.840114 4.953297 5.697683 37 H 8.534471 6.467653 6.752964 6.298952 7.052533 38 H 9.998581 8.253509 8.482255 8.257673 8.857728 39 H 8.558420 7.243650 6.881098 7.045230 7.164080 40 H 6.801720 5.118888 4.579701 4.582420 4.735458 41 H 3.864999 3.802783 2.723022 3.875107 3.837978 42 H 5.317527 6.094028 5.431370 6.189367 6.109238 43 H 4.862289 5.049416 4.694523 5.099474 5.379499 44 H 2.727602 1.090489 2.193538 2.810831 4.225615 45 H 3.309854 1.091104 2.181712 2.753621 4.188519 46 H 5.989033 4.211069 2.772526 2.166570 1.092404 47 H 6.772764 4.711509 3.507557 2.172223 1.092933 48 H 5.768777 4.233599 2.815862 2.172037 1.093104 16 17 18 19 20 16 C 0.000000 17 C 2.431933 0.000000 18 C 2.227405 1.371542 0.000000 19 C 7.726379 6.610041 5.692708 0.000000 20 C 3.590474 2.535587 1.466770 4.226040 0.000000 21 C 4.716862 3.032239 2.500756 3.716767 1.403220 22 C 5.971861 4.410192 3.771774 2.451234 2.424118 23 C 6.314494 5.205552 4.263812 1.428905 2.797136 24 C 5.532296 4.942773 3.760036 2.451146 2.424746 25 C 4.148708 3.760315 2.481926 3.717085 1.403015 26 C 3.850530 6.217385 5.715552 10.202012 6.705085 27 C 4.868758 7.214259 6.515824 10.418963 7.308398 28 C 6.129055 8.515511 7.875119 11.751014 8.692975 29 C 6.577060 8.977014 8.523880 12.809219 9.494893 30 C 5.864721 8.201885 7.933768 12.641625 9.044842 31 C 4.513968 6.830178 6.574548 11.406412 7.713101 32 H 6.759969 7.928993 7.033768 8.805412 7.108960 33 H 5.676635 7.563804 7.156682 11.194936 8.009611 34 H 2.412340 4.131304 3.108116 7.020841 3.706321 35 H 2.121058 4.272544 4.332304 9.781099 5.694238 36 H 3.491432 1.081059 2.215520 6.611498 2.942217 37 H 4.824287 2.747070 2.727951 4.584412 2.163213 38 H 6.862288 5.077698 4.648240 2.673167 3.408999 39 H 6.175369 5.882238 4.631257 2.673422 3.409781 40 H 3.767164 4.026682 2.681378 4.593266 2.153016 41 H 4.889188 7.110195 6.236157 9.646718 6.839636 42 H 7.644841 10.048523 9.603839 13.824347 10.567506 43 H 6.510013 8.765720 8.639012 13.542100 9.826084 44 H 3.358738 5.079474 4.952770 9.799783 6.063199 45 H 2.559540 3.872962 3.486529 8.044809 4.415898 46 H 2.756367 4.797720 4.168650 8.517508 5.049976 47 H 2.702975 4.532724 4.420919 9.432668 5.596703 48 H 3.435205 5.726878 5.396796 10.188931 6.502636 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411225 1.403081 0.000000 24 C 2.793621 2.431462 1.402185 0.000000 25 C 2.418811 2.793099 2.410837 1.386602 0.000000 26 C 7.967633 8.999370 8.949179 7.849762 6.649942 27 C 8.626589 9.520250 9.268535 8.057708 6.989489 28 C 10.012893 10.904555 10.627405 9.395772 8.354638 29 C 10.779844 11.772649 11.622205 10.444339 9.319802 30 C 10.267145 11.363318 11.376864 10.291666 9.074008 31 C 8.911587 10.034411 10.110775 9.076949 7.824363 32 H 7.867933 8.300518 8.025221 7.275943 6.787740 33 H 9.012842 9.971159 10.031978 9.142311 8.093373 34 H 5.029399 5.920246 5.767967 4.661601 3.471261 35 H 6.797896 8.064068 8.383677 7.524654 6.151498 36 H 2.940234 4.261627 5.278737 5.290223 4.290312 37 H 1.085429 2.135545 3.391004 3.878818 3.406641 38 H 2.149483 1.085105 2.159885 3.413409 3.878163 39 H 3.878831 3.413682 2.159174 1.085230 2.150523 40 H 3.400260 3.877753 3.395888 2.144955 1.084694 41 H 8.173881 8.951207 8.567777 7.305899 6.341409 42 H 11.858414 12.838759 12.658810 11.461125 10.360135 43 H 11.003023 12.152075 12.248420 11.208260 9.957025 44 H 7.008160 8.163712 8.484977 7.727369 6.498618 45 H 5.333984 6.431611 6.740239 6.043278 4.862788 46 H 6.414630 7.393500 7.255299 6.088705 4.861382 47 H 6.811274 7.960510 8.092088 7.109560 5.797719 48 H 7.818013 8.910332 8.888633 7.764091 6.487956 26 27 28 29 30 26 C 0.000000 27 C 1.394768 0.000000 28 C 2.409123 1.387499 0.000000 29 C 2.827372 2.431613 1.387778 0.000000 30 C 2.445087 2.789204 2.385336 1.391872 0.000000 31 C 1.396669 2.382762 2.726767 2.397709 1.386501 32 H 5.506311 5.411115 6.185837 6.970769 7.045396 33 H 3.029687 3.510137 3.877481 3.859214 3.416185 34 H 3.192554 3.612388 4.998997 5.878804 5.632054 35 H 2.761839 4.048008 5.009017 5.062182 4.101867 36 H 7.271820 8.289938 9.586927 10.019002 9.199580 37 H 8.271692 9.072707 10.446101 11.098967 10.461304 38 H 9.974793 10.539098 11.924392 12.763765 12.310141 39 H 8.075902 8.097475 9.379602 10.520633 10.510771 40 H 5.841113 6.068189 7.411136 8.422814 8.265825 41 H 2.147227 1.082986 2.149439 3.407610 3.872102 42 H 3.911833 3.408555 2.150205 1.084660 2.165320 43 H 3.413280 3.873586 3.383489 2.165408 1.084902 44 H 2.739806 3.978126 4.908599 4.960986 4.031443 45 H 3.453185 4.465033 5.683920 6.108670 5.413936 46 H 3.330092 3.685448 4.785982 5.491128 5.257684 47 H 4.009102 4.748760 5.679334 6.002141 5.433286 48 H 2.665006 3.207391 3.966641 4.283227 3.885734 31 32 33 34 35 31 C 0.000000 32 H 6.362241 0.000000 33 H 2.965095 4.162908 0.000000 34 H 4.428219 4.987477 4.937608 0.000000 35 H 2.822139 7.100050 4.712811 3.478121 0.000000 36 H 7.829383 8.734296 8.487920 5.171210 5.219470 37 H 9.081853 8.327298 9.185955 5.557971 6.815234 38 H 10.966444 9.048889 10.806861 6.942347 8.936662 39 H 9.374907 7.329963 9.424437 4.962264 8.060889 40 H 7.074504 6.441062 7.518820 2.704147 5.604508 41 H 3.371238 5.057114 4.095999 3.176318 4.531360 42 H 3.392049 7.727642 4.621269 6.934232 6.071347 43 H 2.137782 7.849657 3.938900 6.552747 4.572711 44 H 2.797729 5.163327 2.683812 3.641874 2.564581 45 H 4.096553 4.613873 3.792821 2.552830 3.056215 46 H 4.260135 7.311011 6.159188 2.615244 3.063806 47 H 4.433180 8.530426 6.745440 3.861990 2.517191 48 H 3.079528 7.764780 5.621313 3.716916 2.482321 36 37 38 39 40 36 H 0.000000 37 H 2.325403 0.000000 38 H 4.727159 2.462552 0.000000 39 H 6.303923 4.963996 4.307997 0.000000 40 H 4.757015 4.302295 4.962835 2.477754 0.000000 41 H 8.185404 8.731321 9.991073 7.243873 5.378287 42 H 11.087126 12.183495 13.834357 11.495186 9.443506 43 H 9.714959 11.113983 13.068197 11.479123 9.188892 44 H 5.965394 7.010127 8.964332 8.254449 6.075852 45 H 4.771743 5.427384 7.243337 6.628497 4.576742 46 H 5.813932 6.860867 8.424660 6.308030 3.967020 47 H 5.432738 7.012213 8.900694 7.514630 5.116124 48 H 6.732117 8.111613 9.907356 8.017623 5.634181 41 42 43 44 45 41 H 0.000000 42 H 4.293595 0.000000 43 H 4.956556 2.523258 0.000000 44 H 4.466146 5.957632 4.510275 0.000000 45 H 4.539543 7.164308 6.067853 1.773100 0.000000 46 H 3.523738 6.455011 6.092719 4.758734 4.400812 47 H 4.916767 6.925340 6.014146 4.910991 4.845310 48 H 3.562815 5.188079 4.586008 4.420121 4.745935 46 47 48 46 H 0.000000 47 H 1.776088 0.000000 48 H 1.774258 1.773309 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327039 0.0737390 0.0661729 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8307979542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7763905140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000363 0.000034 0.000031 Rot= 1.000000 0.000001 -0.000003 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2379 2205. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3369 640. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383541 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004127 -0.000009983 0.000002361 2 9 0.000005373 0.000002135 -0.000005716 3 9 0.000011003 0.000001490 -0.000005717 4 8 0.000001310 -0.000002934 0.000000593 5 7 -0.000017839 0.000023075 0.000007771 6 7 0.000012648 -0.000000418 0.000000394 7 7 0.000001846 0.000001836 0.000001340 8 7 -0.000016828 0.000010960 -0.000021266 9 7 -0.000003473 0.000026472 -0.000008251 10 6 -0.000007412 -0.000000331 0.000005737 11 6 -0.000005266 -0.000016387 0.000007189 12 6 0.000002743 -0.000022677 -0.000016572 13 6 -0.000016777 0.000018084 -0.000011770 14 6 0.000016683 -0.000000333 0.000007803 15 6 0.000003914 0.000005831 0.000010748 16 6 0.000028024 -0.000018428 0.000001266 17 6 -0.000003509 0.000006774 -0.000005774 18 6 0.000008977 -0.000008697 0.000008725 19 6 0.000004032 -0.000043495 0.000016698 20 6 0.000002253 -0.000001166 -0.000003713 21 6 0.000001547 -0.000005909 -0.000014834 22 6 0.000007075 -0.000000086 -0.000011743 23 6 -0.000002563 0.000019005 0.000000298 24 6 -0.000006292 0.000007367 0.000004402 25 6 -0.000008293 0.000006157 0.000008199 26 6 0.000002692 -0.000007207 0.000001045 27 6 0.000008392 -0.000000069 0.000000830 28 6 -0.000022750 0.000004519 0.000017222 29 6 0.000015072 0.000001056 -0.000008514 30 6 0.000003742 -0.000002748 0.000001110 31 6 -0.000016283 0.000000023 0.000005479 32 1 -0.000001906 0.000006066 0.000001207 33 1 -0.000001682 0.000006686 -0.000000105 34 1 0.000000097 -0.000007521 0.000008815 35 1 -0.000001512 0.000003064 -0.000001551 36 1 -0.000001283 -0.000000423 -0.000000399 37 1 -0.000003033 -0.000002312 0.000001693 38 1 0.000000009 -0.000000887 0.000000393 39 1 0.000001298 0.000002344 0.000002169 40 1 0.000001652 0.000000027 -0.000002138 41 1 0.000000465 0.000003473 -0.000000846 42 1 -0.000000336 0.000001117 0.000002879 43 1 -0.000001162 -0.000000689 -0.000001516 44 1 -0.000004824 0.000006841 -0.000007226 45 1 0.000003029 -0.000003992 0.000005379 46 1 0.000001175 0.000001293 -0.000000192 47 1 -0.000000688 -0.000007693 -0.000002322 48 1 0.000002789 -0.000001311 -0.000001582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043495 RMS 0.000009301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034168 RMS 0.000005309 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.57D-08 DEPred=-8.15D-08 R= 5.61D-01 Trust test= 5.61D-01 RLast= 2.45D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00195 0.00281 0.00354 0.00813 0.00898 Eigenvalues --- 0.01036 0.01152 0.01315 0.01599 0.01639 Eigenvalues --- 0.01802 0.01888 0.02048 0.02064 0.02125 Eigenvalues --- 0.02132 0.02155 0.02164 0.02170 0.02174 Eigenvalues --- 0.02191 0.02200 0.02204 0.02217 0.02221 Eigenvalues --- 0.02229 0.02241 0.02244 0.02261 0.02295 Eigenvalues --- 0.02371 0.02451 0.02509 0.02544 0.03089 Eigenvalues --- 0.04412 0.04523 0.04798 0.05075 0.05370 Eigenvalues --- 0.05560 0.05607 0.05635 0.05984 0.06300 Eigenvalues --- 0.06886 0.08304 0.08485 0.09404 0.12525 Eigenvalues --- 0.15072 0.15723 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16025 0.16065 0.16108 0.16400 0.16710 Eigenvalues --- 0.18863 0.19399 0.20495 0.22026 0.22406 Eigenvalues --- 0.22635 0.22975 0.23223 0.23521 0.23711 Eigenvalues --- 0.24271 0.24425 0.24673 0.24965 0.24989 Eigenvalues --- 0.25030 0.25067 0.25235 0.25827 0.26120 Eigenvalues --- 0.26763 0.28229 0.29094 0.30054 0.30462 Eigenvalues --- 0.31219 0.33120 0.33980 0.34434 0.34496 Eigenvalues --- 0.34541 0.34604 0.34846 0.35020 0.35283 Eigenvalues --- 0.35360 0.35385 0.35396 0.35432 0.35450 Eigenvalues --- 0.35642 0.35886 0.35914 0.36148 0.36564 Eigenvalues --- 0.39347 0.41103 0.41566 0.41909 0.42333 Eigenvalues --- 0.43121 0.43690 0.44714 0.45376 0.46410 Eigenvalues --- 0.46571 0.46781 0.46886 0.47035 0.47338 Eigenvalues --- 0.47796 0.47868 0.48924 0.49823 0.52323 Eigenvalues --- 0.53100 0.53933 0.54336 0.56179 0.59769 Eigenvalues --- 0.64415 0.66020 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.26106607D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71948 0.29634 0.13645 -0.13009 -0.03176 RFO-DIIS coefs: -0.06587 0.04575 0.03506 -0.00537 0.00000 Iteration 1 RMS(Cart)= 0.00052982 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27912 0.00000 0.00003 -0.00001 0.00002 3.27914 R2 3.24076 -0.00001 -0.00001 0.00000 -0.00001 3.24075 R3 2.56178 -0.00001 -0.00001 0.00000 -0.00001 2.56178 R4 2.54432 0.00001 0.00000 0.00000 0.00001 2.54433 R5 2.65519 0.00001 0.00004 -0.00003 0.00001 2.65519 R6 1.84980 0.00001 -0.00001 0.00002 0.00001 1.84980 R7 2.54949 0.00001 -0.00004 0.00005 0.00002 2.54950 R8 2.54117 -0.00001 0.00003 -0.00004 -0.00001 2.54116 R9 2.72586 0.00000 0.00004 -0.00003 0.00001 2.72586 R10 2.49748 -0.00000 -0.00001 0.00000 -0.00001 2.49747 R11 2.56656 -0.00000 0.00002 -0.00002 -0.00000 2.56656 R12 2.49835 0.00000 -0.00003 0.00004 0.00000 2.49836 R13 2.46484 -0.00003 0.00000 -0.00003 -0.00003 2.46482 R14 2.60057 0.00000 -0.00000 0.00001 0.00000 2.60057 R15 2.19844 -0.00002 0.00001 -0.00002 -0.00001 2.19844 R16 2.04406 0.00000 -0.00001 0.00001 0.00000 2.04406 R17 2.04215 0.00000 -0.00001 0.00001 0.00000 2.04216 R18 2.93709 -0.00001 0.00007 -0.00008 -0.00001 2.93708 R19 2.06073 0.00001 -0.00002 0.00004 0.00001 2.06074 R20 2.06189 0.00001 -0.00002 0.00003 0.00001 2.06189 R21 2.95341 -0.00002 0.00007 -0.00009 -0.00002 2.95339 R22 2.87280 -0.00001 0.00003 -0.00005 -0.00002 2.87278 R23 2.89697 -0.00001 0.00002 -0.00004 -0.00002 2.89695 R24 2.83817 -0.00001 -0.00000 -0.00002 -0.00002 2.83816 R25 2.06552 0.00000 -0.00002 0.00003 0.00001 2.06553 R26 2.06434 -0.00000 0.00000 -0.00001 -0.00000 2.06434 R27 2.06534 0.00001 -0.00002 0.00003 0.00001 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.59184 0.00000 0.00001 -0.00000 0.00000 2.59184 R30 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04291 R31 2.77179 -0.00001 0.00001 -0.00002 -0.00002 2.77178 R32 2.70024 0.00001 -0.00003 0.00005 0.00001 2.70025 R33 2.65170 -0.00001 0.00003 -0.00005 -0.00002 2.65169 R34 2.65131 -0.00001 0.00004 -0.00006 -0.00002 2.65130 R35 2.61887 -0.00000 -0.00001 0.00001 0.00000 2.61887 R36 2.05116 0.00000 -0.00001 0.00001 0.00000 2.05117 R37 2.65144 -0.00001 0.00004 -0.00005 -0.00002 2.65142 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64975 -0.00001 0.00002 -0.00003 -0.00001 2.64974 R40 2.62030 -0.00000 -0.00001 0.00001 0.00000 2.62030 R41 2.05079 -0.00000 0.00001 -0.00001 -0.00000 2.05079 R42 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00001 -0.00001 -0.00000 2.63573 R44 2.63932 0.00001 0.00000 0.00001 0.00001 2.63933 R45 2.62199 -0.00001 0.00001 -0.00002 -0.00001 2.62198 R46 2.04655 -0.00000 0.00000 -0.00001 -0.00000 2.04654 R47 2.62252 -0.00001 0.00002 -0.00002 -0.00001 2.62251 R48 2.63026 0.00000 -0.00001 0.00001 0.00000 2.63026 R49 2.04971 -0.00000 0.00001 -0.00001 -0.00000 2.04971 R50 2.62011 0.00000 0.00000 0.00001 0.00001 2.62011 R51 2.05017 0.00000 -0.00000 0.00000 0.00000 2.05017 A1 1.56445 -0.00000 -0.00002 0.00001 -0.00000 1.56445 A2 1.85038 0.00001 0.00007 -0.00007 0.00001 1.85039 A3 1.91560 -0.00000 0.00007 -0.00009 -0.00002 1.91558 A4 2.11253 0.00000 -0.00010 0.00008 -0.00002 2.11251 A5 2.25101 0.00000 0.00002 -0.00000 0.00002 2.25103 A6 1.78645 0.00000 -0.00013 0.00015 0.00001 1.78646 A7 1.78450 0.00000 -0.00010 0.00011 0.00000 1.78450 A8 1.96120 0.00000 -0.00004 0.00004 0.00000 1.96121 A9 2.01064 -0.00000 0.00015 -0.00016 -0.00001 2.01063 A10 2.12144 0.00000 -0.00009 0.00011 0.00002 2.12146 A11 2.15108 -0.00000 -0.00006 0.00005 -0.00001 2.15107 A12 1.92755 0.00000 0.00001 -0.00001 0.00001 1.92756 A13 2.14378 0.00000 -0.00000 0.00001 0.00001 2.14379 A14 2.21182 -0.00001 -0.00001 0.00000 -0.00001 2.21181 A15 1.94251 0.00002 0.00001 0.00004 0.00005 1.94256 A16 1.90264 -0.00001 0.00007 -0.00007 0.00000 1.90264 A17 1.86653 -0.00001 -0.00003 -0.00003 -0.00006 1.86647 A18 1.93479 -0.00000 0.00005 -0.00004 0.00001 1.93479 A19 1.91788 -0.00001 -0.00004 0.00002 -0.00002 1.91785 A20 1.89773 0.00001 -0.00006 0.00008 0.00002 1.89775 A21 1.91670 0.00000 -0.00004 0.00004 0.00000 1.91670 A22 1.93033 -0.00001 0.00003 -0.00007 -0.00005 1.93029 A23 1.87353 0.00000 -0.00002 0.00001 -0.00000 1.87353 A24 1.91046 -0.00000 0.00002 -0.00004 -0.00002 1.91045 A25 1.90217 0.00000 0.00001 0.00002 0.00003 1.90221 A26 1.93018 0.00001 -0.00001 0.00004 0.00004 1.93022 A27 1.93974 0.00001 0.00000 0.00000 0.00000 1.93974 A28 1.91415 -0.00001 -0.00005 0.00004 -0.00001 1.91413 A29 1.89005 -0.00000 0.00007 -0.00007 0.00001 1.89005 A30 1.91411 -0.00001 0.00006 -0.00008 -0.00002 1.91408 A31 1.90930 0.00000 -0.00003 0.00005 0.00002 1.90932 A32 1.89583 0.00000 -0.00006 0.00006 0.00001 1.89584 A33 1.92146 -0.00000 0.00004 -0.00004 -0.00001 1.92145 A34 1.92872 0.00000 -0.00003 0.00005 0.00002 1.92873 A35 1.92828 0.00000 0.00000 -0.00001 -0.00001 1.92827 A36 1.89764 -0.00000 -0.00000 -0.00000 -0.00000 1.89764 A37 1.89455 0.00000 0.00001 -0.00001 0.00000 1.89455 A38 1.89240 -0.00000 -0.00001 0.00001 -0.00000 1.89239 A39 1.98204 0.00001 0.00003 -0.00003 0.00000 1.98204 A40 2.15591 0.00000 -0.00003 0.00000 -0.00003 2.15588 A41 2.14523 -0.00001 0.00000 0.00003 0.00003 2.14526 A42 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92649 A43 2.10817 -0.00000 -0.00000 0.00000 -0.00000 2.10817 A44 2.24823 0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99049 -0.00000 0.00003 -0.00003 -0.00000 1.99049 A46 2.08374 -0.00000 -0.00002 0.00002 -0.00000 2.08373 A47 2.20890 0.00000 -0.00000 0.00001 0.00001 2.20890 A48 2.11560 0.00000 -0.00001 0.00001 0.00000 2.11561 A49 2.08941 0.00000 -0.00002 0.00002 0.00000 2.08941 A50 2.07817 -0.00000 0.00002 -0.00003 -0.00001 2.07817 A51 2.10694 0.00000 -0.00001 0.00002 0.00000 2.10694 A52 2.09789 0.00000 0.00002 -0.00002 0.00001 2.09790 A53 2.07819 -0.00000 -0.00001 -0.00000 -0.00001 2.07818 A54 2.08857 0.00000 -0.00002 0.00003 0.00001 2.08858 A55 2.10150 -0.00000 -0.00002 0.00002 0.00000 2.10150 A56 2.09308 -0.00000 0.00004 -0.00005 -0.00001 2.09307 A57 2.09246 0.00000 -0.00002 0.00002 0.00001 2.09247 A58 2.09343 0.00000 -0.00003 0.00004 0.00001 2.09344 A59 2.09729 -0.00001 0.00005 -0.00006 -0.00002 2.09728 A60 2.08819 0.00000 -0.00003 0.00004 0.00001 2.08820 A61 2.09306 -0.00000 0.00004 -0.00005 -0.00001 2.09306 A62 2.10192 -0.00000 -0.00001 0.00001 -0.00000 2.10192 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08253 0.00000 0.00001 -0.00001 -0.00000 2.08253 A65 2.09346 -0.00000 -0.00001 0.00001 -0.00000 2.09346 A66 2.10018 -0.00001 -0.00000 -0.00002 -0.00002 2.10016 A67 2.13668 0.00001 0.00002 -0.00000 0.00001 2.13670 A68 2.04570 0.00000 -0.00001 0.00002 0.00000 2.04571 A69 2.09383 -0.00000 0.00001 -0.00001 -0.00000 2.09383 A70 2.08746 0.00000 0.00000 0.00000 0.00001 2.08747 A71 2.10188 -0.00000 -0.00001 0.00001 -0.00000 2.10187 A72 2.07046 -0.00000 -0.00000 0.00000 -0.00000 2.07046 A73 2.07700 -0.00001 0.00002 -0.00003 -0.00001 2.07699 A74 2.13571 0.00001 -0.00001 0.00003 0.00001 2.13573 A75 2.06328 -0.00000 0.00001 -0.00002 -0.00001 2.06327 A76 2.10043 0.00000 -0.00000 0.00001 0.00001 2.10044 A77 2.11948 0.00000 -0.00001 0.00001 -0.00000 2.11948 A78 2.08232 0.00000 -0.00001 0.00002 0.00001 2.08232 A79 2.11929 -0.00000 -0.00000 -0.00000 -0.00001 2.11928 A80 2.08158 -0.00000 0.00001 -0.00001 -0.00000 2.08158 A81 2.08322 0.00001 -0.00000 0.00002 0.00002 2.08324 A82 2.05438 -0.00000 -0.00001 0.00001 -0.00000 2.05437 A83 2.14553 -0.00001 0.00002 -0.00003 -0.00001 2.14552 A84 3.14157 0.00000 -0.00019 0.00018 -0.00001 3.14156 A85 3.14254 -0.00003 -0.00031 -0.00022 -0.00053 3.14201 D1 0.00069 0.00000 0.00004 0.00002 0.00007 0.00076 D2 3.14047 0.00000 0.00001 0.00009 0.00010 3.14057 D3 0.00753 -0.00000 -0.00005 -0.00003 -0.00008 0.00745 D4 -3.10974 -0.00000 0.00000 -0.00006 -0.00006 -3.10980 D5 1.28454 -0.00000 0.00001 -0.00012 -0.00011 1.28443 D6 -0.82587 0.00001 -0.00001 -0.00004 -0.00006 -0.82593 D7 -2.93304 0.00000 -0.00001 -0.00006 -0.00007 -2.93311 D8 0.00838 0.00000 0.00003 0.00003 0.00007 0.00845 D9 3.06165 -0.00000 0.00000 -0.00008 -0.00008 3.06158 D10 -0.00993 -0.00000 -0.00003 -0.00002 -0.00006 -0.00999 D11 3.13979 0.00000 0.00005 -0.00004 0.00001 3.13980 D12 -3.05416 0.00000 0.00001 0.00009 0.00010 -3.05406 D13 0.09556 0.00000 0.00010 0.00008 0.00017 0.09573 D14 -1.55425 0.00000 0.00003 0.00002 0.00005 -1.55420 D15 2.58950 0.00000 -0.00008 0.00009 0.00001 2.58951 D16 0.54063 0.00000 -0.00003 0.00005 0.00002 0.54065 D17 1.48036 0.00000 -0.00001 -0.00012 -0.00012 1.48024 D18 -0.65907 -0.00000 -0.00012 -0.00004 -0.00016 -0.65923 D19 -2.70794 -0.00000 -0.00007 -0.00009 -0.00016 -2.70810 D20 -0.00443 -0.00000 -0.00002 -0.00004 -0.00006 -0.00449 D21 3.12927 -0.00000 0.00002 -0.00005 -0.00004 3.12923 D22 -0.00123 0.00000 0.00001 0.00002 0.00003 -0.00120 D23 -3.13479 0.00000 -0.00004 0.00004 0.00000 -3.13478 D24 0.00661 0.00000 0.00002 0.00000 0.00002 0.00663 D25 3.13968 -0.00000 -0.00007 0.00002 -0.00005 3.13962 D26 -0.00880 -0.00000 -0.00003 -0.00002 -0.00004 -0.00884 D27 3.13460 -0.00000 0.00001 -0.00008 -0.00007 3.13453 D28 0.01497 -0.00000 -0.00002 -0.00001 -0.00002 0.01495 D29 -3.13814 0.00000 0.00000 0.00001 0.00002 -3.13813 D30 0.94530 0.00000 -0.00037 -0.00001 -0.00038 0.94491 D31 3.06764 -0.00001 -0.00035 -0.00010 -0.00045 3.06719 D32 -1.10252 -0.00000 -0.00034 -0.00006 -0.00040 -1.10291 D33 3.06610 0.00000 -0.00024 -0.00010 -0.00034 3.06576 D34 -1.09474 -0.00001 -0.00022 -0.00019 -0.00041 -1.09515 D35 1.01829 0.00000 -0.00021 -0.00015 -0.00035 1.01793 D36 -1.11893 0.00000 -0.00031 -0.00002 -0.00032 -1.11926 D37 1.00341 -0.00001 -0.00028 -0.00011 -0.00039 1.00301 D38 3.11644 0.00000 -0.00027 -0.00007 -0.00034 3.11610 D39 -1.04055 0.00000 0.00003 -0.00007 -0.00004 -1.04059 D40 1.07885 -0.00001 0.00007 -0.00015 -0.00007 1.07877 D41 -3.13816 -0.00000 0.00002 -0.00009 -0.00007 -3.13823 D42 3.12853 0.00001 0.00004 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-0.01072 0.00000 -0.00002 0.00003 0.00001 -0.01071 D80 3.11118 0.00000 0.00001 0.00001 0.00002 3.11120 D81 -3.13639 -0.00000 -0.00002 0.00000 -0.00002 -3.13640 D82 -0.00368 -0.00000 -0.00001 -0.00001 -0.00002 -0.00370 D83 0.00730 -0.00000 0.00001 -0.00002 -0.00001 0.00729 D84 3.14001 -0.00000 0.00002 -0.00003 -0.00001 3.13999 D85 0.00689 -0.00000 0.00001 -0.00002 -0.00001 0.00688 D86 3.13845 0.00000 0.00002 -0.00002 -0.00000 3.13845 D87 -3.11524 -0.00000 -0.00001 0.00000 -0.00001 -3.11525 D88 0.01632 0.00000 -0.00001 0.00000 -0.00000 0.01632 D89 3.13830 0.00000 0.00001 0.00000 0.00001 3.13831 D90 0.00046 0.00000 0.00000 0.00001 0.00001 0.00047 D91 0.00669 0.00000 0.00000 -0.00000 0.00000 0.00669 D92 -3.13115 0.00000 -0.00001 0.00001 -0.00000 -3.13115 D93 3.14151 -0.00000 -0.00002 0.00001 -0.00001 3.14150 D94 0.00381 -0.00000 -0.00001 0.00001 -0.00000 0.00381 D95 -0.00384 -0.00000 -0.00001 0.00000 -0.00001 -0.00385 D96 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D97 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00010 D98 -3.13276 0.00000 -0.00001 0.00002 0.00001 -3.13275 D99 3.13757 -0.00000 -0.00001 0.00001 0.00000 3.13757 D100 0.00492 -0.00000 -0.00002 0.00002 0.00000 0.00492 D101 -3.10360 0.00000 0.00002 0.00003 0.00005 -3.10355 D102 0.03241 0.00000 0.00002 0.00002 0.00004 0.03245 D103 0.00102 -0.00000 0.00007 -0.00007 0.00000 0.00103 D104 3.13703 -0.00000 0.00007 -0.00008 -0.00001 3.13702 D105 -0.02769 0.00000 0.00004 -0.00003 0.00001 -0.02768 D106 3.10250 -0.00000 -0.00003 -0.00003 -0.00006 3.10244 D107 -3.13148 0.00000 -0.00001 0.00008 0.00006 -3.13142 D108 -0.00129 -0.00000 -0.00009 0.00008 -0.00001 -0.00130 D109 3.13922 -0.00000 -0.00002 0.00001 -0.00001 3.13920 D110 0.00001 0.00000 -0.00002 0.00004 0.00001 0.00002 D111 0.00325 -0.00000 -0.00002 0.00002 -0.00000 0.00325 D112 -3.13595 0.00000 -0.00002 0.00005 0.00003 -3.13593 D113 -3.14004 0.00000 -0.00002 0.00003 0.00001 -3.14003 D114 0.00100 0.00000 -0.00000 0.00001 0.00001 0.00101 D115 -0.00084 -0.00000 -0.00002 -0.00000 -0.00002 -0.00086 D116 3.14019 -0.00000 -0.00000 -0.00002 -0.00002 3.14018 D117 0.00059 0.00000 0.00001 0.00000 0.00001 0.00061 D118 3.14112 -0.00000 0.00000 -0.00001 -0.00000 3.14111 D119 -3.14044 0.00000 -0.00001 0.00002 0.00001 -3.14042 D120 0.00009 -0.00000 -0.00002 0.00001 -0.00001 0.00008 D121 3.13085 -0.00000 -0.00003 -0.00004 -0.00007 3.13078 D122 0.00048 -0.00000 0.00004 -0.00004 0.00000 0.00048 D123 -0.00969 -0.00000 -0.00002 -0.00004 -0.00005 -0.00975 D124 -3.14007 0.00000 0.00005 -0.00003 0.00002 -3.14005 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002628 0.000006 NO RMS Displacement 0.000530 0.000004 NO Predicted change in Energy=-2.471287D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995417 7.984215 6.706374 2 9 0 -2.013960 10.796835 2.824224 3 9 0 2.464127 9.475962 0.054606 4 8 0 1.049266 8.394215 4.507775 5 7 0 1.082857 11.160386 5.095349 6 7 0 2.108958 10.876048 5.923869 7 7 0 2.699928 12.491241 4.453596 8 7 0 -0.529400 7.361439 6.476616 9 7 0 3.814892 4.263811 11.912422 10 6 0 3.050908 11.700965 5.500920 11 6 0 1.453150 12.115807 4.224522 12 6 0 -0.144490 10.404157 5.144772 13 6 0 -0.084017 9.167673 4.205039 14 6 0 -1.387608 8.322034 4.372670 15 6 0 -1.376536 7.099806 3.447399 16 6 0 -1.519700 7.874233 5.800147 17 6 0 -2.201393 7.296582 8.061984 18 6 0 -0.888151 7.035615 7.764624 19 6 0 3.015964 4.736062 11.210918 20 6 0 0.111751 6.450444 8.664159 21 6 0 -0.089468 6.417953 10.052489 22 6 0 0.857624 5.853409 10.892062 23 6 0 2.034428 5.315690 10.349287 24 6 0 2.251365 5.349868 8.964411 25 6 0 1.294687 5.913722 8.134047 26 6 0 0.063087 9.644471 2.769050 27 6 0 1.203884 9.323325 2.033642 28 6 0 1.350916 9.800232 0.739007 29 6 0 0.394612 10.599463 0.128572 30 6 0 -0.748919 10.926192 0.851686 31 6 0 -0.893688 10.448202 2.145116 32 1 0 4.024345 11.737292 5.971145 33 1 0 0.791376 12.502571 3.462748 34 1 0 0.849653 7.941628 5.352472 35 1 0 -2.242432 8.956748 4.125421 36 1 0 -2.739520 7.104181 8.979639 37 1 0 -0.984926 6.853231 10.484747 38 1 0 0.698158 5.833614 11.965202 39 1 0 3.162964 4.932767 8.548795 40 1 0 1.453747 5.935354 7.061295 41 1 0 1.972746 8.705846 2.481332 42 1 0 0.543880 10.955373 -0.885101 43 1 0 -1.529310 11.547791 0.425520 44 1 0 -0.975138 11.056955 4.874475 45 1 0 -0.276194 10.078994 6.177941 46 1 0 -0.498367 6.482842 3.651155 47 1 0 -2.273715 6.494910 3.601297 48 1 0 -1.346281 7.412861 2.400519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733725 5.428514 0.000000 4 O 4.621839 4.241494 4.796115 0.000000 5 N 5.414405 3.857519 5.491292 2.828086 0.000000 6 N 5.918586 5.158733 6.044389 3.047583 1.349140 7 N 7.604292 5.267505 5.338410 4.417380 2.190421 8 N 2.553797 5.229324 7.394229 2.726747 4.351927 9 N 9.344766 12.619479 13.023014 8.918393 10.074684 10 C 7.198986 5.799572 5.912469 3.990927 2.080850 11 C 6.558917 3.965019 5.037763 3.754144 1.344725 12 C 4.052469 3.005671 5.794500 2.422950 1.442465 13 C 4.016653 2.878454 4.879977 1.405068 2.474905 14 C 2.854006 2.985740 5.900262 2.441683 3.831671 15 C 3.744847 3.802983 5.648704 2.946931 5.025202 16 C 1.735247 4.200240 7.172703 2.922361 4.250747 17 C 1.714932 6.302462 9.520236 4.940039 5.875049 18 C 2.541713 6.310450 8.754282 4.025723 5.293736 19 C 8.184016 11.505205 12.134022 7.885564 9.077942 20 C 3.979933 7.583838 9.424004 4.683238 5.988574 21 C 4.700447 8.667530 10.762431 5.995513 6.959759 22 C 6.075051 9.888046 11.539246 6.873976 7.862354 23 C 6.759525 10.151796 11.111839 6.676161 7.916428 24 C 6.290249 9.250099 9.821128 5.529439 7.077936 25 C 4.972946 7.936382 8.906993 4.400333 6.066799 26 C 5.254848 2.375944 3.627892 2.357722 2.957971 27 C 6.423533 3.626400 2.351190 2.647354 3.572602 28 C 7.602499 4.082124 1.346401 4.033793 4.571606 29 C 7.848523 3.620320 2.355975 4.946626 5.045512 30 C 6.926714 2.346907 3.614162 4.797015 4.628058 31 C 5.594066 1.355633 4.073133 3.684574 3.621851 32 H 7.993949 6.873769 6.523292 4.708366 3.122850 33 H 6.728778 3.344721 4.855296 4.247019 2.133496 34 H 4.076693 4.769122 5.747007 0.978874 3.237422 35 H 2.859043 2.265222 6.244423 3.361236 4.105402 36 H 2.451056 7.214656 10.599977 6.001388 6.793458 37 H 4.426884 8.677242 11.294359 6.498982 7.202286 38 H 6.776640 10.749261 12.579652 7.892603 8.701573 39 H 7.115582 9.693222 9.658170 5.725311 7.418650 40 H 4.911096 7.322005 7.915205 3.567922 5.594950 41 H 6.561584 4.514824 2.592978 2.248644 3.694557 42 H 8.887344 4.508522 2.599819 5.991498 6.008186 43 H 7.368695 2.559805 4.514155 5.767053 5.364773 44 H 4.108420 2.313080 6.128558 3.364946 2.072396 45 H 3.472970 3.844808 6.735595 2.717495 2.046566 46 H 4.221817 4.646652 5.538078 2.604287 5.144452 47 H 3.518577 4.379255 6.626676 3.933352 5.938470 48 H 4.646125 3.475140 4.927363 3.337997 5.216010 6 7 8 9 10 6 N 0.000000 7 N 2.262697 0.000000 8 N 4.429327 6.390308 0.000000 9 N 9.082657 11.160996 7.616834 0.000000 10 C 1.321606 1.358164 5.709822 9.848974 0.000000 11 C 2.203376 1.322075 5.621961 11.239905 2.086651 12 C 2.430576 3.595047 3.343665 9.958998 3.466860 13 C 3.268343 4.342608 2.936138 9.932427 4.233749 14 C 4.599476 5.839246 2.466952 10.019134 5.691269 15 C 5.704522 6.833561 3.156303 10.327169 6.707448 16 C 4.710983 6.398065 1.304324 8.879917 5.968574 17 C 5.996936 8.001743 2.305029 7.760107 7.317397 18 C 5.207683 7.321276 1.376165 6.856073 6.511991 19 C 8.153219 10.290971 6.471154 1.163363 9.006396 20 C 5.575303 7.805046 2.454859 5.389418 6.797992 21 C 6.461670 8.718552 3.724322 4.831533 7.647807 22 C 7.174655 9.429143 4.867664 3.509045 8.250382 23 C 7.106860 9.310779 5.075026 2.592276 8.081561 24 C 6.309029 8.458598 4.238891 3.509260 7.278150 25 C 5.492960 7.667085 2.858367 4.832158 6.596200 26 C 3.956672 4.230215 4.394238 11.252947 4.540853 27 C 4.285321 4.257936 5.156868 11.402032 4.592023 28 C 5.349280 4.781164 6.511793 12.710954 5.401718 29 C 6.049872 5.253488 7.185838 13.809342 6.093548 30 C 5.822114 5.226632 6.662994 13.695093 6.054282 31 C 4.845400 4.734677 5.331294 12.482695 5.328289 32 H 2.100639 2.150692 6.335628 9.549637 1.081671 33 H 3.230900 2.150460 6.104022 12.182602 3.146776 34 H 3.243943 4.993043 1.871391 8.084054 4.358919 35 H 5.084557 6.085003 3.317771 10.924844 6.119000 36 H 6.860936 8.893429 3.349020 7.721997 8.170738 37 H 6.823253 9.041023 4.065820 5.637518 8.039092 38 H 7.994636 10.235004 5.828012 3.490144 9.041470 39 H 6.582078 8.609041 4.881181 3.490917 7.423651 40 H 5.112093 7.164685 2.511661 5.648230 6.182876 41 H 4.071780 4.329877 4.902087 10.586342 4.387605 42 H 6.986976 5.958952 8.262152 14.807198 6.900895 43 H 6.627222 5.916244 7.425707 14.613890 6.838240 44 H 3.262760 3.967421 4.052453 10.891460 4.125073 45 H 2.527607 4.201143 2.745619 9.134419 3.762811 46 H 5.591389 6.853748 2.959075 9.580023 6.576305 47 H 6.617895 7.837061 3.472890 10.541525 7.685257 48 H 6.028792 6.810057 4.157464 11.270782 6.880086 11 12 13 14 15 11 C 0.000000 12 C 2.515762 0.000000 13 C 3.324870 1.554236 0.000000 14 C 4.741789 2.544940 1.562867 0.000000 15 C 5.811308 3.913789 2.553565 1.533000 0.000000 16 C 5.413999 2.953174 2.505702 1.501888 2.481060 17 C 7.162871 4.732652 4.781243 3.914695 4.691856 18 C 6.619846 4.331712 4.226458 3.661924 4.345236 19 C 10.281671 8.883350 8.850503 8.888886 9.227870 20 C 7.321617 5.299395 5.225458 4.916077 5.463630 21 C 8.295204 6.322857 6.461707 6.129522 6.763777 22 C 9.166698 7.398978 7.522453 7.323773 7.871974 23 C 9.170181 7.597839 7.554956 7.514545 7.902772 24 C 8.299495 6.773153 6.533090 6.569626 6.830913 25 C 7.333168 5.583100 5.284518 5.209860 5.523305 26 C 3.187188 2.502852 1.520211 2.534749 3.001332 27 C 3.558095 3.558854 2.529404 3.631731 3.687996 28 C 4.185827 4.691666 3.804279 4.784149 4.697518 29 C 4.494064 5.048866 4.347033 5.135695 5.138013 30 C 4.200037 4.366743 3.844406 4.425708 4.666139 31 C 3.551405 3.092115 2.557069 3.118740 3.625029 32 H 3.131295 4.454136 5.157588 6.596086 7.552819 33 H 1.080662 2.847524 3.526876 4.801335 5.821506 34 H 4.365805 2.663740 1.921335 2.471853 3.048587 35 H 4.862798 2.745074 2.170157 1.093032 2.158176 36 H 8.081213 5.685967 5.840077 4.953282 5.697669 37 H 8.534011 6.467669 6.753000 6.298970 7.052548 38 H 9.997704 8.253374 8.482210 8.257675 8.857797 39 H 8.556802 7.243116 6.880809 7.045201 7.164312 40 H 6.800388 5.118361 4.579389 4.582384 4.735683 41 H 3.864780 3.802745 2.723000 3.875107 3.838012 42 H 5.318046 6.094018 5.431358 6.189448 6.109332 43 H 4.863139 5.049452 4.694528 5.099567 5.379560 44 H 2.727671 1.090497 2.193543 2.811003 4.225718 45 H 3.309847 1.091107 2.181692 2.753390 4.188338 46 H 5.988945 4.211037 2.772506 2.166554 1.092402 47 H 6.772917 4.711489 3.507555 2.172230 1.092939 48 H 5.769011 4.233565 2.815841 2.172022 1.093104 16 17 18 19 20 16 C 0.000000 17 C 2.431932 0.000000 18 C 2.227399 1.371543 0.000000 19 C 7.726371 6.610058 5.692715 0.000000 20 C 3.590456 2.535586 1.466762 4.226055 0.000000 21 C 4.716855 3.032214 2.500745 3.716776 1.403212 22 C 5.971850 4.410178 3.771764 2.451238 2.424114 23 C 6.314479 5.205561 4.263812 1.428913 2.797143 24 C 5.532261 4.942784 3.760025 2.451156 2.424740 25 C 4.148671 3.760329 2.481915 3.717097 1.403007 26 C 3.850521 6.217363 5.715483 10.201819 6.704961 27 C 4.868711 7.214188 6.515703 10.418686 7.308212 28 C 6.129033 8.515465 7.875013 11.750708 8.692793 29 C 6.577100 8.977043 8.523837 12.808956 9.494768 30 C 5.864796 8.201960 7.933769 12.641430 9.044767 31 C 4.514029 6.830236 6.574546 11.406257 7.713034 32 H 6.759357 7.927883 7.032421 8.802799 7.107143 33 H 5.676797 7.563858 7.156434 11.193819 8.009045 34 H 2.412217 4.131152 3.107942 7.020681 3.706131 35 H 2.121058 4.272513 4.332278 9.781063 5.694197 36 H 3.491433 1.081059 2.215520 6.611520 2.942217 37 H 4.824304 2.747022 2.727947 4.584414 2.163210 38 H 6.862282 5.077675 4.648229 2.673162 3.408994 39 H 6.175324 5.882255 4.631244 2.673425 3.409773 40 H 3.767112 4.026707 2.681368 4.593278 2.153008 41 H 4.889100 7.110073 6.235991 9.646407 6.839408 42 H 7.644889 10.048562 9.603799 13.824063 10.567379 43 H 6.510126 8.765846 8.639055 13.541934 9.826047 44 H 3.359039 5.079796 4.952949 9.799648 6.063249 45 H 2.559298 3.872703 3.486289 8.044631 4.415672 46 H 2.756312 4.797695 4.168707 8.517734 5.050099 47 H 2.702963 4.532730 4.421023 9.432952 5.596874 48 H 3.435172 5.726860 5.396835 10.189091 6.502714 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411225 1.403073 0.000000 24 C 2.793603 2.431441 1.402181 0.000000 25 C 2.418791 2.793082 2.410839 1.386602 0.000000 26 C 7.967570 8.999265 8.948996 7.849502 6.649701 27 C 8.626462 9.520074 9.268274 8.057365 6.989176 28 C 10.012764 10.904369 10.627125 9.395415 8.354325 29 C 10.779772 11.772515 11.621974 10.444033 9.319546 30 C 10.267125 11.363241 11.376695 10.291424 9.073807 31 C 8.911577 10.034354 10.110636 9.076736 7.824180 32 H 7.866142 8.298410 8.022772 7.273396 6.785510 33 H 9.012388 9.970478 10.030994 9.141172 8.092422 34 H 5.029283 5.920116 5.767790 4.661343 3.470968 35 H 6.797858 8.064024 8.383635 7.524601 6.151448 36 H 2.940186 4.261600 5.278751 5.290253 4.290343 37 H 1.085431 2.135542 3.390999 3.878801 3.406627 38 H 2.149483 1.085105 2.159871 3.413387 3.878146 39 H 3.878812 3.413660 2.159166 1.085229 2.150522 40 H 3.400243 3.877738 3.395890 2.144956 1.084696 41 H 8.173714 8.950993 8.567478 7.305514 6.341050 42 H 11.858338 12.838615 12.658564 11.460806 10.359874 43 H 11.003041 12.152034 12.248284 11.208051 9.956861 44 H 7.008322 8.163777 8.484880 7.727143 6.498444 45 H 5.333873 6.431488 6.740042 6.042979 4.862459 46 H 6.414708 7.393621 7.255499 6.088952 4.861611 47 H 6.811368 7.960657 8.092344 7.109885 5.798026 48 H 7.818060 8.910409 8.888770 7.764256 6.488103 26 27 28 29 30 26 C 0.000000 27 C 1.394768 0.000000 28 C 2.409115 1.387493 0.000000 29 C 2.827374 2.431613 1.387774 0.000000 30 C 2.445086 2.789201 2.385327 1.391872 0.000000 31 C 1.396673 2.382768 2.726766 2.397718 1.386505 32 H 5.506803 5.411669 6.186654 6.971749 7.046332 33 H 3.029910 3.510001 3.877432 3.859530 3.416888 34 H 3.192559 3.612367 4.998973 5.878799 5.632062 35 H 2.761906 4.048088 5.009133 5.062343 4.102028 36 H 7.271802 8.289868 9.586885 10.019040 9.199668 37 H 8.271719 9.072675 10.446072 11.098998 10.461385 38 H 9.974726 10.538963 11.924244 12.763670 12.310103 39 H 8.075571 8.097050 9.379153 10.520236 10.510445 40 H 5.840792 6.067790 7.410748 8.422489 8.265558 41 H 2.147230 1.082985 2.149430 3.407605 3.872098 42 H 3.911833 3.408555 2.150206 1.084659 2.165319 43 H 3.413281 3.873584 3.383480 2.165406 1.084903 44 H 2.739678 3.977932 4.908357 4.960757 4.031266 45 H 3.453181 4.465074 5.683942 6.108661 5.413891 46 H 3.330051 3.685425 4.785973 5.491136 5.257677 47 H 4.009117 4.748807 5.679420 6.002262 5.433380 48 H 2.664998 3.207462 3.966741 4.283326 3.885771 31 32 33 34 35 31 C 0.000000 32 H 6.362963 0.000000 33 H 2.965809 4.162907 0.000000 34 H 4.428236 4.986832 4.937272 0.000000 35 H 2.822260 7.100044 4.713383 3.478090 0.000000 36 H 7.829449 8.733076 8.487987 5.171056 5.219438 37 H 9.081937 8.325830 9.185791 5.557926 6.815214 38 H 10.966425 9.046859 10.806266 6.942253 8.936622 39 H 9.374622 7.327197 9.423069 4.961969 8.060829 40 H 7.074253 6.438857 7.517753 2.703727 5.604455 41 H 3.371245 5.057422 4.095599 3.176289 4.531413 42 H 3.392055 7.728722 4.621565 6.934224 6.071520 43 H 2.137785 7.850666 3.939789 6.552765 4.572889 44 H 2.797608 5.163369 2.683905 3.641924 2.564758 45 H 4.096497 4.613822 3.792849 2.552893 3.055875 46 H 4.260107 7.310713 6.159226 2.615280 3.063805 47 H 4.433222 8.530200 6.745811 3.861998 2.517206 48 H 3.079507 7.764901 5.621659 3.716953 2.482329 36 37 38 39 40 36 H 0.000000 37 H 2.325280 0.000000 38 H 4.727109 2.462547 0.000000 39 H 6.303965 4.963978 4.307973 0.000000 40 H 4.757067 4.302284 4.962819 2.477753 0.000000 41 H 8.185278 8.731246 9.990900 7.243400 5.377829 42 H 11.087176 12.183524 13.834251 11.494772 9.443180 43 H 9.715103 11.114104 13.068194 11.478832 9.188666 44 H 5.965722 7.010460 8.964465 8.254102 6.075563 45 H 4.771477 5.427377 7.243273 6.628152 4.576326 46 H 5.813911 6.860897 8.424758 6.308324 3.967310 47 H 5.432748 7.012222 8.900801 7.515019 5.116509 48 H 6.732103 8.111628 9.907417 8.017821 5.634360 41 42 43 44 45 41 H 0.000000 42 H 4.293589 0.000000 43 H 4.956553 2.523252 0.000000 44 H 4.465968 5.957385 4.510124 0.000000 45 H 4.539624 7.164295 6.067785 1.773121 0.000000 46 H 3.523725 6.455032 6.092723 4.758816 4.400718 47 H 4.916807 6.925485 6.014258 4.911165 4.845084 48 H 3.562903 5.188198 4.586040 4.420138 4.745763 46 47 48 46 H 0.000000 47 H 1.776089 0.000000 48 H 1.774256 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326931 0.0737472 0.0661759 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8529564784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7985497970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000361 -0.000116 0.000120 Rot= 1.000000 0.000003 0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3289 3012. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383543 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000475 -0.000003482 0.000002379 2 9 0.000003445 -0.000003520 -0.000003106 3 9 0.000010175 0.000000808 -0.000004621 4 8 0.000007545 0.000001131 -0.000005085 5 7 -0.000006679 0.000010720 -0.000000815 6 7 0.000004342 0.000000675 0.000008499 7 7 -0.000000512 0.000004766 0.000000512 8 7 -0.000012253 0.000004710 -0.000010624 9 7 -0.000007405 0.000005592 -0.000005865 10 6 -0.000010128 -0.000002555 -0.000001387 11 6 -0.000007270 -0.000009638 0.000004926 12 6 0.000001494 -0.000013000 -0.000007062 13 6 -0.000007562 0.000008786 -0.000005706 14 6 0.000012326 0.000001932 0.000004011 15 6 0.000000132 0.000001852 0.000003553 16 6 0.000008507 -0.000012703 0.000001356 17 6 -0.000002249 -0.000000111 -0.000006264 18 6 0.000005833 -0.000005098 0.000008465 19 6 0.000012145 -0.000003711 0.000012485 20 6 0.000000571 0.000000032 -0.000003834 21 6 0.000000731 -0.000003855 -0.000006211 22 6 0.000000789 0.000000089 -0.000006479 23 6 -0.000004045 0.000001773 -0.000001000 24 6 -0.000004250 0.000003555 0.000001331 25 6 -0.000001453 0.000004576 0.000004212 26 6 0.000003054 -0.000000489 0.000001774 27 6 0.000007262 -0.000000549 0.000000067 28 6 -0.000016256 0.000005514 0.000011374 29 6 0.000009999 -0.000000098 -0.000006680 30 6 0.000002418 -0.000002579 0.000002038 31 6 -0.000009037 0.000005599 0.000002939 32 1 -0.000002887 0.000004332 0.000001727 33 1 -0.000001213 0.000003976 0.000000110 34 1 -0.000000294 -0.000005510 0.000008710 35 1 -0.000001541 0.000002154 -0.000001766 36 1 -0.000001643 -0.000001701 -0.000001683 37 1 -0.000001524 -0.000002624 0.000001469 38 1 -0.000001259 -0.000000991 0.000000588 39 1 0.000001755 0.000001683 0.000000978 40 1 0.000002682 -0.000000489 -0.000000342 41 1 0.000000225 0.000003009 -0.000000017 42 1 0.000000148 0.000001076 0.000001965 43 1 -0.000001007 -0.000000779 -0.000000966 44 1 -0.000001487 0.000003235 -0.000004326 45 1 -0.000000270 -0.000001334 0.000003437 46 1 0.000002549 0.000000528 -0.000000274 47 1 0.000001907 -0.000004771 -0.000002395 48 1 0.000002663 -0.000002518 -0.000002397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016256 RMS 0.000005155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014199 RMS 0.000002571 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= -2.32D-08 DEPred=-2.47D-08 R= 9.38D-01 Trust test= 9.38D-01 RLast= 1.48D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00320 0.00392 0.00747 0.00817 Eigenvalues --- 0.01006 0.01151 0.01321 0.01603 0.01640 Eigenvalues --- 0.01803 0.01886 0.02045 0.02065 0.02125 Eigenvalues --- 0.02132 0.02159 0.02167 0.02170 0.02178 Eigenvalues --- 0.02189 0.02201 0.02204 0.02217 0.02219 Eigenvalues --- 0.02229 0.02240 0.02244 0.02255 0.02323 Eigenvalues --- 0.02373 0.02454 0.02519 0.02559 0.03149 Eigenvalues --- 0.04514 0.04742 0.04854 0.05099 0.05425 Eigenvalues --- 0.05577 0.05631 0.05857 0.06029 0.06764 Eigenvalues --- 0.06826 0.08364 0.08479 0.09401 0.12570 Eigenvalues --- 0.15653 0.15742 0.15968 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16014 0.16027 0.16189 0.16388 0.16939 Eigenvalues --- 0.18859 0.19805 0.20763 0.22026 0.22354 Eigenvalues --- 0.22561 0.22945 0.23360 0.23492 0.23739 Eigenvalues --- 0.24242 0.24646 0.24762 0.24970 0.24991 Eigenvalues --- 0.25016 0.25094 0.25326 0.25834 0.26112 Eigenvalues --- 0.27231 0.28191 0.29155 0.30133 0.30408 Eigenvalues --- 0.31191 0.33099 0.34093 0.34444 0.34501 Eigenvalues --- 0.34539 0.34602 0.34810 0.34988 0.35283 Eigenvalues --- 0.35360 0.35391 0.35395 0.35433 0.35438 Eigenvalues --- 0.35648 0.35879 0.35912 0.36110 0.36628 Eigenvalues --- 0.39820 0.40998 0.41569 0.42110 0.42336 Eigenvalues --- 0.42959 0.43373 0.44921 0.45380 0.46340 Eigenvalues --- 0.46545 0.46728 0.46916 0.47014 0.47413 Eigenvalues --- 0.47720 0.47850 0.49134 0.49571 0.52343 Eigenvalues --- 0.52989 0.54037 0.54551 0.56067 0.59615 Eigenvalues --- 0.63250 0.66253 1.26121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.52116708D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30023 -0.22412 0.00983 -0.08594 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023423 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 3.27914 0.00000 0.00002 -0.00000 0.00002 3.27916 R2 3.24075 -0.00000 -0.00001 -0.00001 -0.00001 3.24074 R3 2.56178 -0.00000 -0.00000 -0.00001 -0.00001 2.56176 R4 2.54433 0.00001 -0.00000 0.00002 0.00002 2.54435 R5 2.65519 0.00001 -0.00001 0.00003 0.00002 2.65521 R6 1.84980 0.00001 -0.00001 0.00003 0.00002 1.84982 R7 2.54950 0.00000 0.00001 0.00001 0.00001 2.54952 R8 2.54116 -0.00001 0.00000 -0.00001 -0.00001 2.54115 R9 2.72586 -0.00001 0.00001 -0.00001 -0.00001 2.72586 R10 2.49747 -0.00000 -0.00001 -0.00000 -0.00001 2.49747 R11 2.56656 -0.00000 0.00001 -0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46482 -0.00001 -0.00001 -0.00002 -0.00003 2.46479 R14 2.60057 0.00000 0.00000 0.00000 0.00001 2.60058 R15 2.19844 -0.00001 0.00000 -0.00001 -0.00001 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00001 0.00000 -0.00004 -0.00003 2.93705 R19 2.06074 0.00000 0.00000 0.00001 0.00001 2.06075 R20 2.06189 0.00000 -0.00000 0.00001 0.00001 2.06190 R21 2.95339 -0.00000 0.00002 -0.00002 -0.00000 2.95339 R22 2.87278 -0.00000 -0.00001 -0.00000 -0.00001 2.87277 R23 2.89695 -0.00000 -0.00001 -0.00000 -0.00002 2.89693 R24 2.83816 -0.00000 -0.00001 -0.00000 -0.00001 2.83815 R25 2.06553 0.00000 -0.00000 0.00001 0.00001 2.06554 R26 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R27 2.06535 0.00000 0.00000 0.00001 0.00001 2.06536 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.59184 0.00000 0.00000 0.00000 0.00001 2.59185 R30 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R31 2.77178 -0.00001 0.00000 -0.00002 -0.00002 2.77176 R32 2.70025 0.00001 -0.00000 0.00002 0.00002 2.70027 R33 2.65169 -0.00000 -0.00000 -0.00001 -0.00001 2.65168 R34 2.65130 -0.00000 -0.00000 -0.00001 -0.00001 2.65129 R35 2.61887 -0.00000 0.00000 -0.00001 -0.00000 2.61887 R36 2.05117 0.00000 -0.00000 0.00000 0.00000 2.05117 R37 2.65142 -0.00000 -0.00000 -0.00001 -0.00001 2.65141 R38 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R39 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00001 -0.00000 2.62030 R41 2.05079 0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63933 0.00000 -0.00001 0.00001 0.00001 2.63934 R45 2.62198 -0.00000 -0.00000 -0.00000 -0.00001 2.62197 R46 2.04654 -0.00000 0.00000 -0.00001 -0.00000 2.04654 R47 2.62251 -0.00000 0.00001 -0.00001 -0.00001 2.62251 R48 2.63026 0.00000 -0.00001 0.00001 0.00000 2.63026 R49 2.04971 -0.00000 0.00000 -0.00001 -0.00000 2.04970 R50 2.62011 0.00000 0.00001 0.00000 0.00001 2.62012 R51 2.05017 0.00000 -0.00000 0.00000 0.00000 2.05017 A1 1.56445 -0.00000 -0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00001 0.00001 0.00002 1.85042 A3 1.91558 0.00000 -0.00001 0.00001 0.00001 1.91559 A4 2.11251 0.00000 -0.00002 0.00001 -0.00000 2.11250 A5 2.25103 -0.00001 0.00002 -0.00003 -0.00002 2.25101 A6 1.78646 -0.00001 0.00001 -0.00003 -0.00002 1.78644 A7 1.78450 -0.00000 0.00000 -0.00001 -0.00001 1.78449 A8 1.96121 0.00000 0.00000 0.00001 0.00001 1.96122 A9 2.01063 0.00000 -0.00001 0.00003 0.00002 2.01065 A10 2.12146 -0.00000 0.00001 -0.00000 0.00000 2.12147 A11 2.15107 -0.00000 -0.00000 -0.00002 -0.00002 2.15104 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14379 0.00000 -0.00002 0.00003 0.00001 2.14380 A14 2.21181 -0.00000 0.00001 -0.00003 -0.00002 2.21179 A15 1.94256 0.00000 0.00001 0.00001 0.00001 1.94257 A16 1.90264 -0.00000 0.00000 -0.00005 -0.00005 1.90260 A17 1.86647 -0.00000 -0.00001 0.00000 -0.00000 1.86647 A18 1.93479 -0.00000 -0.00001 -0.00001 -0.00001 1.93478 A19 1.91785 0.00000 0.00001 0.00002 0.00003 1.91788 A20 1.89775 0.00000 -0.00001 0.00003 0.00003 1.89778 A21 1.91670 0.00000 0.00001 0.00000 0.00002 1.91671 A22 1.93029 0.00000 -0.00002 0.00002 -0.00001 1.93028 A23 1.87353 -0.00000 0.00000 0.00001 0.00001 1.87354 A24 1.91045 -0.00000 0.00000 -0.00003 -0.00003 1.91041 A25 1.90221 -0.00000 -0.00001 -0.00001 -0.00002 1.90219 A26 1.93022 0.00000 0.00002 0.00001 0.00003 1.93025 A27 1.93974 0.00000 -0.00001 0.00002 0.00001 1.93975 A28 1.91413 0.00000 -0.00003 0.00004 0.00001 1.91415 A29 1.89005 -0.00000 0.00001 -0.00002 -0.00001 1.89004 A30 1.91408 -0.00001 0.00003 -0.00005 -0.00002 1.91406 A31 1.90932 0.00000 -0.00000 0.00001 0.00001 1.90933 A32 1.89584 0.00000 -0.00000 -0.00000 -0.00000 1.89584 A33 1.92145 -0.00000 0.00002 -0.00003 -0.00001 1.92144 A34 1.92873 0.00000 -0.00001 0.00002 0.00002 1.92875 A35 1.92827 0.00000 -0.00002 0.00003 0.00001 1.92828 A36 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-0.00001 -0.00001 -0.00087 D116 3.14018 0.00000 -0.00000 0.00000 -0.00000 3.14018 D117 0.00061 0.00000 -0.00000 0.00001 0.00001 0.00062 D118 3.14111 0.00000 -0.00000 0.00002 0.00002 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 0.00000 -3.14042 D120 0.00008 0.00000 -0.00000 0.00001 0.00001 0.00009 D121 3.13078 0.00000 -0.00001 0.00000 -0.00001 3.13077 D122 0.00048 -0.00000 0.00000 -0.00002 -0.00002 0.00046 D123 -0.00975 0.00000 -0.00000 -0.00000 -0.00001 -0.00976 D124 -3.14005 -0.00000 0.00001 -0.00003 -0.00002 -3.14007 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001410 0.000006 NO RMS Displacement 0.000234 0.000004 NO Predicted change in Energy=-6.215063D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995467 7.984253 6.706427 2 9 0 -2.013965 10.796766 2.824205 3 9 0 2.464268 9.476066 0.054742 4 8 0 1.049202 8.394079 4.507799 5 7 0 1.082876 11.160324 5.095319 6 7 0 2.109037 10.875943 5.923763 7 7 0 2.699977 12.491032 4.453345 8 7 0 -0.529472 7.361424 6.476630 9 7 0 3.815013 4.264011 11.912397 10 6 0 3.050999 11.700761 5.500661 11 6 0 1.453152 12.115668 4.224412 12 6 0 -0.144461 10.404089 5.144788 13 6 0 -0.084037 9.167619 4.205059 14 6 0 -1.387679 8.322068 4.372716 15 6 0 -1.376740 7.099866 3.447425 16 6 0 -1.519760 7.874219 5.800174 17 6 0 -2.201439 7.296613 8.062021 18 6 0 -0.888202 7.035615 7.764651 19 6 0 3.016056 4.736209 11.210896 20 6 0 0.111715 6.450458 8.664165 21 6 0 -0.089651 6.417605 10.052458 22 6 0 0.857478 5.853105 10.892015 23 6 0 2.034470 5.315784 10.349272 24 6 0 2.251546 5.350313 8.964428 25 6 0 1.294833 5.914122 8.134079 26 6 0 0.063104 9.644440 2.769089 27 6 0 1.203944 9.323340 2.033722 28 6 0 1.351010 9.800289 0.739112 29 6 0 0.394731 10.599520 0.128649 30 6 0 -0.748840 10.926198 0.851725 31 6 0 -0.893662 10.448176 2.145141 32 1 0 4.024485 11.737062 5.970788 33 1 0 0.791330 12.502473 3.462698 34 1 0 0.849579 7.941494 5.352506 35 1 0 -2.242467 8.956862 4.125526 36 1 0 -2.739555 7.104271 8.979696 37 1 0 -0.985264 6.852555 10.484731 38 1 0 0.697886 5.833033 11.965133 39 1 0 3.163288 4.933514 8.548822 40 1 0 1.454017 5.936009 7.061349 41 1 0 1.972802 8.705864 2.481416 42 1 0 0.544029 10.955464 -0.885005 43 1 0 -1.529231 11.547786 0.425537 44 1 0 -0.975091 11.056915 4.874479 45 1 0 -0.276136 10.078952 6.177974 46 1 0 -0.498615 6.482831 3.651142 47 1 0 -2.273959 6.495023 3.601333 48 1 0 -1.346493 7.412932 2.400547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733792 5.428512 0.000000 4 O 4.621825 4.241508 4.796126 0.000000 5 N 5.414424 3.857533 5.491119 2.828149 0.000000 6 N 5.918649 5.158747 6.044109 3.047598 1.349147 7 N 7.604310 5.267437 5.337911 4.417358 2.190418 8 N 2.553792 5.229292 7.394243 2.726698 4.351934 9 N 9.344782 12.619393 13.022826 8.918253 10.074535 10 C 7.199031 5.799524 5.911985 3.990878 2.080836 11 C 6.558903 3.964970 5.037460 3.754159 1.344718 12 C 4.052475 3.005719 5.794417 2.422958 1.442462 13 C 4.016668 2.878454 4.879972 1.405079 2.474899 14 C 2.853998 2.985674 5.900348 2.441684 3.831644 15 C 3.744798 3.802831 5.648890 2.946961 5.025196 16 C 1.735256 4.200227 7.172753 2.922337 4.250768 17 C 1.714925 6.302455 9.520260 4.939999 5.875059 18 C 2.541716 6.310436 8.754288 4.025673 5.293742 19 C 8.184036 11.505131 12.133857 7.885432 9.077815 20 C 3.979931 7.583801 9.423957 4.683153 5.988544 21 C 4.700434 8.667622 10.762482 5.995555 6.959988 22 C 6.075042 9.888100 11.539242 6.873974 7.862511 23 C 6.759535 10.151730 11.111706 6.676036 7.916325 24 C 6.290259 9.249907 9.820876 5.529167 7.077572 25 C 4.972957 7.936190 8.906779 4.400048 6.066434 26 C 5.254874 2.375944 3.627894 2.357733 2.957902 27 C 6.423579 3.626401 2.351192 2.647363 3.572471 28 C 7.602545 4.082112 1.346412 4.033797 4.571448 29 C 7.848581 3.620324 2.355970 4.946642 5.045380 30 C 6.926753 2.346907 3.614157 4.797027 4.627969 31 C 5.594088 1.355626 4.073139 3.684588 3.621796 32 H 7.994027 6.873719 6.522728 4.708309 3.122840 33 H 6.728739 3.344666 4.855103 4.247074 2.133498 34 H 4.076679 4.769148 5.747037 0.978883 3.237506 35 H 2.859026 2.265148 6.244534 3.361242 4.105321 36 H 2.451043 7.214642 10.599999 6.001345 6.793448 37 H 4.426877 8.677481 11.294545 6.499158 7.202766 38 H 6.776621 10.749387 12.579714 7.892668 8.701873 39 H 7.115595 9.692931 9.657785 5.724923 7.418084 40 H 4.911128 7.321697 7.914869 3.567436 5.594327 41 H 6.561641 4.514829 2.592971 2.248660 3.694433 42 H 8.887405 4.508521 2.599819 5.991513 6.008045 43 H 7.368731 2.559807 4.514149 5.767066 5.364709 44 H 4.108431 2.313127 6.128469 3.364953 2.072364 45 H 3.473009 3.844876 6.735522 2.717499 2.046563 46 H 4.221765 4.646520 5.538251 2.604317 5.144483 47 H 3.518521 4.379100 6.626893 3.933383 5.938466 48 H 4.646087 3.474959 4.927597 3.338041 5.215993 6 7 8 9 10 6 N 0.000000 7 N 2.262709 0.000000 8 N 4.429361 6.390298 0.000000 9 N 9.082496 11.160853 7.616828 0.000000 10 C 1.321602 1.358166 5.709828 9.848823 0.000000 11 C 2.203383 1.322075 5.621933 11.239752 2.086642 12 C 2.430576 3.595032 3.343627 9.958840 3.466838 13 C 3.268316 4.342517 2.936117 9.932321 4.233656 14 C 4.599462 5.839152 2.466943 10.019112 5.691193 15 C 5.704529 6.833460 3.156320 10.327251 6.707376 16 C 4.711029 6.398054 1.304308 8.879902 5.968582 17 C 5.996996 8.001776 2.305025 7.760138 7.317458 18 C 5.207728 7.321295 1.376168 6.856078 6.512030 19 C 8.153085 10.290855 6.471152 1.163359 9.006275 20 C 5.575304 7.805040 2.454850 5.389431 6.798002 21 C 6.461976 8.718865 3.724351 4.831536 7.648155 22 C 7.174876 9.429388 4.867678 3.509046 8.250656 23 C 7.106762 9.310695 5.075017 2.592280 8.081478 24 C 6.308609 8.458182 4.238841 3.509273 7.277706 25 C 5.492549 7.666680 2.858305 4.832169 6.595771 26 C 3.956565 4.230001 4.394219 11.252817 4.540645 27 C 4.285113 4.257577 5.156867 11.401873 4.591668 28 C 5.349041 4.780726 6.511788 12.710781 5.401306 29 C 6.049678 5.253092 7.185839 13.809190 6.093194 30 C 5.821989 5.226348 6.662979 13.694961 6.054034 31 C 4.845324 4.734481 5.331272 12.482579 5.328117 32 H 2.100637 2.150680 6.335662 9.549507 1.081671 33 H 3.230912 2.150453 6.103990 12.182459 3.146766 34 H 3.244004 4.993072 1.871341 8.083924 4.358932 35 H 5.084498 6.084865 3.317750 10.924801 6.118886 36 H 6.860983 8.893456 3.349020 7.722057 8.170796 37 H 6.823839 9.041629 4.065903 5.637503 8.039743 38 H 7.995026 10.235443 5.828040 3.490142 9.041945 39 H 6.581402 8.608349 4.881107 3.490933 7.422906 40 H 5.111370 7.163968 2.511560 5.648233 6.182109 41 H 4.071555 4.329525 4.902104 10.586179 4.387227 42 H 6.986766 5.958529 8.262154 14.807038 6.900514 43 H 6.627130 5.916008 7.425690 14.613770 6.838040 44 H 3.262759 3.967389 4.052421 10.891323 4.125050 45 H 2.527621 4.201158 2.745603 9.134256 3.762824 46 H 5.591430 6.853685 2.959097 9.580129 6.576266 47 H 6.617915 7.836970 3.472926 10.541669 7.685202 48 H 6.028780 6.809919 4.157478 11.270853 6.879980 11 12 13 14 15 11 C 0.000000 12 C 2.515744 0.000000 13 C 3.324804 1.554220 0.000000 14 C 4.741700 2.544896 1.562865 0.000000 15 C 5.811220 3.913750 2.553565 1.532991 0.000000 16 C 5.413975 2.953171 2.505709 1.501882 2.481030 17 C 7.162861 4.732633 4.781235 3.914682 4.691838 18 C 6.619832 4.331679 4.226443 3.661920 4.345256 19 C 10.281540 8.883208 8.850408 8.888868 9.227948 20 C 7.321576 5.299324 5.225409 4.916059 5.463662 21 C 8.295438 6.322996 6.461786 6.129545 6.763767 22 C 9.166868 7.399051 7.522489 7.323781 7.871981 23 C 9.170075 7.597712 7.554870 7.514523 7.902835 24 C 8.299110 6.772824 6.532868 6.569559 6.831012 25 C 7.332785 5.582761 5.284290 5.209791 5.523407 26 C 3.187031 2.502817 1.520203 2.534770 3.001357 27 C 3.557854 3.558784 2.529397 3.631797 3.688132 28 C 4.185538 4.691587 3.804264 4.784207 4.697644 29 C 4.493800 5.048819 4.347032 5.135746 5.138089 30 C 4.199837 4.366723 3.844401 4.425719 4.666126 31 C 3.551258 3.092107 2.557065 3.118730 3.624981 32 H 3.131281 4.454122 5.157498 6.596024 7.552760 33 H 1.080664 2.847517 3.526843 4.801250 5.821419 34 H 4.365848 2.663763 1.921368 2.471871 3.048634 35 H 4.862658 2.744994 2.170153 1.093037 2.158179 36 H 8.081190 5.685932 5.840063 4.953267 5.697658 37 H 8.534508 6.468023 6.753222 6.299057 7.052524 38 H 9.998035 8.253556 8.482311 8.257703 8.857781 39 H 8.556193 7.242640 6.880483 7.045102 7.164440 40 H 6.799736 5.117819 4.579007 4.582276 4.735842 41 H 3.864562 3.802673 2.723003 3.875196 3.838207 42 H 5.317774 6.093968 5.431354 6.189499 6.109414 43 H 4.862977 5.049452 4.694526 5.099561 5.379503 44 H 2.727620 1.090502 2.193522 2.810939 4.225641 45 H 3.309842 1.091112 2.181702 2.753384 4.188339 46 H 5.988897 4.211017 2.772505 2.166540 1.092400 47 H 6.772831 4.711456 3.507566 2.172238 1.092943 48 H 5.768902 4.233528 2.815846 2.172022 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431927 0.000000 18 C 2.227396 1.371546 0.000000 19 C 7.726361 6.610093 5.692724 0.000000 20 C 3.590438 2.535594 1.466754 4.226072 0.000000 21 C 4.716869 3.032184 2.500736 3.716785 1.403206 22 C 5.971851 4.410165 3.771755 2.451245 2.424110 23 C 6.314462 5.205586 4.263812 1.428921 2.797152 24 C 5.532211 4.942823 3.760017 2.451166 2.424738 25 C 4.148617 3.760371 2.481908 3.717108 1.403002 26 C 3.850534 6.217361 5.715469 10.201704 6.704908 27 C 4.868745 7.214198 6.515697 10.418544 7.308159 28 C 6.129063 8.515473 7.875004 11.750555 8.692737 29 C 6.577138 8.977065 8.523841 12.808824 9.494727 30 C 5.864814 8.201970 7.933764 12.641315 9.044724 31 C 4.514036 6.830234 6.574534 11.406155 7.712989 32 H 6.759387 7.927987 7.032499 8.802705 7.107196 33 H 5.676766 7.563824 7.156407 11.193697 8.008996 34 H 2.412198 4.131108 3.107884 7.020556 3.706037 35 H 2.121054 4.272483 4.332258 9.781025 5.694162 36 H 3.491429 1.081060 2.215526 6.611584 2.942240 37 H 4.824371 2.746960 2.727959 4.584408 2.163217 38 H 6.862296 5.077640 4.648217 2.673165 3.408988 39 H 6.175253 5.882304 4.631233 2.673433 3.409768 40 H 3.767037 4.026778 2.681372 4.593281 2.153009 41 H 4.889148 7.110093 6.235996 9.646261 6.839362 42 H 7.644927 10.048585 9.603804 13.823924 10.567337 43 H 6.510139 8.765856 8.639051 13.541831 9.826009 44 H 3.359037 5.079786 4.952928 9.799529 6.063193 45 H 2.559332 3.872704 3.486269 8.044485 4.415602 46 H 2.756272 4.797677 4.168729 8.517833 5.050143 47 H 2.702943 4.532720 4.421062 9.433088 5.596937 48 H 3.435153 5.726845 5.396853 10.189158 6.502741 21 22 23 24 25 21 C 0.000000 22 C 1.385847 0.000000 23 C 2.411224 1.403066 0.000000 24 C 2.793587 2.431423 1.402179 0.000000 25 C 2.418775 2.793065 2.410840 1.386601 0.000000 26 C 7.967638 8.999288 8.948894 7.849269 6.649476 27 C 8.626518 9.520081 9.268153 8.057116 6.988947 28 C 10.012815 10.904370 10.626997 9.395163 8.354100 29 C 10.779844 11.772538 11.621865 10.443799 9.319338 30 C 10.267202 11.363273 11.376597 10.291199 9.073599 31 C 8.911655 10.034390 10.110547 9.076520 7.823971 32 H 7.866560 8.298757 8.022724 7.272947 6.785091 33 H 9.012585 9.970619 10.030892 9.140824 8.092075 34 H 5.029308 5.920101 5.767667 4.661085 3.470682 35 H 6.797865 8.064016 8.383595 7.524515 6.151362 36 H 2.940123 4.261576 5.278801 5.290340 4.290432 37 H 1.085432 2.135528 3.390989 3.878787 3.406620 38 H 2.149479 1.085105 2.159863 3.413371 3.878130 39 H 3.878796 3.413643 2.159161 1.085229 2.150518 40 H 3.400232 3.877723 3.395886 2.144948 1.084697 41 H 8.173770 8.950998 8.567356 7.305263 6.340825 42 H 11.858407 12.838634 12.658451 11.460570 10.359667 43 H 11.003125 12.152076 12.248197 11.207837 9.956662 44 H 7.008471 8.163865 8.484775 7.726848 6.498143 45 H 5.334029 6.431567 6.739911 6.042643 4.862108 46 H 6.414698 7.393631 7.255581 6.089088 4.861749 47 H 6.811330 7.960654 8.092457 7.110089 5.798234 48 H 7.818061 8.910420 8.888823 7.764330 6.488176 26 27 28 29 30 26 C 0.000000 27 C 1.394770 0.000000 28 C 2.409107 1.387488 0.000000 29 C 2.827381 2.431618 1.387770 0.000000 30 C 2.445086 2.789200 2.385315 1.391874 0.000000 31 C 1.396676 2.382775 2.726761 2.397729 1.386508 32 H 5.506585 5.411284 6.186193 6.971349 7.046058 33 H 3.029812 3.509859 3.877236 3.859327 3.416716 34 H 3.192587 3.612396 4.998996 5.878833 5.632090 35 H 2.761945 4.048172 5.009216 5.062427 4.102070 36 H 7.271794 8.289873 9.586890 10.019059 9.199673 37 H 8.271929 9.072869 10.446262 11.099215 10.461609 38 H 9.974817 10.539035 11.924313 12.763763 12.310206 39 H 8.075226 8.096675 9.378775 10.519879 10.510106 40 H 5.840427 6.067420 7.410395 8.422159 8.265229 41 H 2.147237 1.082982 2.149422 3.407603 3.872094 42 H 3.911838 3.408560 2.150210 1.084657 2.165317 43 H 3.413282 3.873585 3.383469 2.165405 1.084904 44 H 2.739635 3.977860 4.908270 4.960698 4.031231 45 H 3.453170 4.465021 5.683879 6.108633 5.413890 46 H 3.330062 3.685546 4.786080 5.491189 5.257648 47 H 4.009154 4.748957 5.679568 6.002361 5.433382 48 H 2.665035 3.207638 3.966908 4.283424 3.885753 31 32 33 34 35 31 C 0.000000 32 H 6.362779 0.000000 33 H 2.965685 4.162890 0.000000 34 H 4.428265 4.986846 4.937337 0.000000 35 H 2.822271 7.099943 4.713240 3.478104 0.000000 36 H 7.829441 8.733185 8.487933 5.171009 5.219402 37 H 9.082160 8.326564 9.186229 5.558072 6.815289 38 H 10.966531 9.047430 10.806552 6.942294 8.936634 39 H 9.374298 7.326404 9.422526 4.961616 8.060711 40 H 7.073920 6.438078 7.517173 2.703231 5.604338 41 H 3.371253 5.057003 4.095489 3.176326 4.531510 42 H 3.392062 7.728283 4.621354 6.934257 6.071605 43 H 2.137786 7.850439 3.939642 6.552794 4.572911 44 H 2.797584 5.163356 2.683842 3.641947 2.564644 45 H 4.096511 4.613848 3.792844 2.552912 3.055829 46 H 4.260054 7.310686 6.159185 2.615332 3.063803 47 H 4.433185 8.530163 6.745715 3.862043 2.517225 48 H 3.079447 7.764800 5.621555 3.717011 2.482346 36 37 38 39 40 36 H 0.000000 37 H 2.325087 0.000000 38 H 4.727037 2.462520 0.000000 39 H 6.304078 4.963964 4.307960 0.000000 40 H 4.757198 4.302288 4.962804 2.477737 0.000000 41 H 8.185294 8.731434 9.990968 7.243017 5.377455 42 H 11.087197 12.183739 13.834342 11.494412 9.442857 43 H 9.715109 11.114337 13.068310 11.478506 9.188352 44 H 5.965696 7.010826 8.964662 8.253667 6.075084 45 H 4.771457 5.427767 7.243463 6.627676 4.575779 46 H 5.813904 6.860864 8.424742 6.308501 3.967530 47 H 5.432748 7.012113 8.900744 7.515293 5.116837 48 H 6.732094 8.111630 9.907415 8.017913 5.634469 41 42 43 44 45 41 H 0.000000 42 H 4.293586 0.000000 43 H 4.956551 2.523246 0.000000 44 H 4.465899 5.957321 4.510112 0.000000 45 H 4.539563 7.164260 6.067805 1.773147 0.000000 46 H 3.523923 6.455090 6.092657 4.758763 4.400734 47 H 4.917012 6.925591 6.014209 4.911091 4.845093 48 H 3.563134 5.188300 4.585965 4.420055 4.745765 46 47 48 46 H 0.000000 47 H 1.776085 0.000000 48 H 1.774253 1.773313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326960 0.0737494 0.0661758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8698649868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8154572084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000013 -0.000061 0.000093 Rot= 1.000000 0.000003 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2299 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 1314. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000408 -0.000003612 -0.000001151 2 9 0.000000468 -0.000001313 -0.000001324 3 9 0.000005032 0.000001566 -0.000000510 4 8 0.000005467 0.000003075 -0.000005170 5 7 -0.000006018 0.000001286 0.000003109 6 7 0.000001119 0.000001154 -0.000001299 7 7 -0.000001151 -0.000000102 0.000002375 8 7 -0.000003542 -0.000001441 -0.000001356 9 7 -0.000000733 0.000001638 -0.000000476 10 6 -0.000000613 0.000005987 0.000003563 11 6 -0.000006167 -0.000001708 0.000001789 12 6 -0.000000852 0.000000559 -0.000001748 13 6 -0.000004294 -0.000002619 0.000003826 14 6 0.000006934 0.000002447 -0.000000937 15 6 -0.000001602 -0.000002036 -0.000002072 16 6 -0.000001568 -0.000000331 0.000000308 17 6 0.000001178 -0.000001142 -0.000002841 18 6 0.000000810 -0.000004499 0.000004177 19 6 0.000000496 0.000002770 0.000003450 20 6 -0.000000549 0.000000813 -0.000003465 21 6 -0.000000546 -0.000003107 0.000000514 22 6 -0.000002390 0.000001000 -0.000000829 23 6 0.000002333 -0.000001118 -0.000000254 24 6 -0.000000868 0.000001627 0.000000625 25 6 0.000002421 0.000001602 0.000000192 26 6 0.000002195 -0.000002178 -0.000002155 27 6 0.000002280 -0.000000199 0.000001589 28 6 -0.000004216 0.000004598 0.000002642 29 6 0.000004131 -0.000000099 -0.000001885 30 6 0.000000404 -0.000001259 0.000002684 31 6 -0.000001992 0.000001797 -0.000002324 32 1 -0.000002488 0.000003054 0.000002612 33 1 -0.000001222 0.000001660 0.000000628 34 1 -0.000002925 0.000001264 0.000000725 35 1 0.000000846 -0.000001463 -0.000001485 36 1 -0.000001626 -0.000002449 -0.000002458 37 1 -0.000000636 -0.000002625 0.000000021 38 1 -0.000001400 -0.000000796 0.000000237 39 1 0.000001962 0.000001814 0.000000669 40 1 0.000002298 -0.000000604 0.000001313 41 1 0.000001001 0.000002156 0.000001467 42 1 0.000001084 0.000001025 0.000000937 43 1 -0.000000442 -0.000000807 -0.000000283 44 1 -0.000002623 -0.000001347 -0.000000728 45 1 -0.000002300 -0.000001129 -0.000000383 46 1 0.000004209 -0.000000446 -0.000000325 47 1 0.000003794 -0.000002117 -0.000002042 48 1 0.000002710 -0.000002346 -0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006934 RMS 0.000002347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006458 RMS 0.000001283 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.75D-09 DEPred=-6.22D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.04D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00322 0.00376 0.00571 0.00813 Eigenvalues --- 0.00990 0.01150 0.01378 0.01600 0.01644 Eigenvalues --- 0.01804 0.01884 0.02043 0.02065 0.02124 Eigenvalues --- 0.02132 0.02157 0.02168 0.02171 0.02180 Eigenvalues --- 0.02191 0.02201 0.02204 0.02217 0.02221 Eigenvalues --- 0.02229 0.02239 0.02245 0.02273 0.02332 Eigenvalues --- 0.02416 0.02477 0.02532 0.02581 0.03191 Eigenvalues --- 0.04512 0.04780 0.04857 0.05113 0.05454 Eigenvalues --- 0.05581 0.05631 0.05933 0.06049 0.06733 Eigenvalues --- 0.06844 0.08304 0.08519 0.09465 0.12549 Eigenvalues --- 0.15338 0.15726 0.15880 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16020 0.16040 0.16176 0.16712 0.16876 Eigenvalues --- 0.18875 0.19558 0.20973 0.22030 0.22206 Eigenvalues --- 0.22488 0.22972 0.23317 0.23490 0.23792 Eigenvalues --- 0.24042 0.24625 0.24903 0.24953 0.25000 Eigenvalues --- 0.25011 0.25142 0.25456 0.25843 0.26026 Eigenvalues --- 0.27264 0.28463 0.29396 0.30142 0.30502 Eigenvalues --- 0.31468 0.33210 0.34434 0.34448 0.34530 Eigenvalues --- 0.34581 0.34734 0.34783 0.35010 0.35291 Eigenvalues --- 0.35360 0.35389 0.35422 0.35428 0.35467 Eigenvalues --- 0.35646 0.35887 0.35915 0.36376 0.36639 Eigenvalues --- 0.40235 0.41062 0.41604 0.42150 0.42331 Eigenvalues --- 0.42988 0.43920 0.45272 0.45448 0.46371 Eigenvalues --- 0.46592 0.46805 0.47002 0.47268 0.47507 Eigenvalues --- 0.47749 0.47884 0.49477 0.50465 0.52325 Eigenvalues --- 0.52627 0.53862 0.54282 0.55974 0.59657 Eigenvalues --- 0.64426 0.66737 1.26026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.61301472D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58566 -0.58566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019968 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00001 -0.00001 0.00000 3.27916 R2 3.24074 0.00000 -0.00001 0.00000 -0.00001 3.24073 R3 2.56176 -0.00000 -0.00001 0.00000 -0.00001 2.56175 R4 2.54435 0.00000 0.00001 0.00000 0.00002 2.54437 R5 2.65521 -0.00000 0.00001 -0.00001 0.00000 2.65522 R6 1.84982 0.00000 0.00001 -0.00001 0.00001 1.84983 R7 2.54952 0.00000 0.00001 0.00000 0.00001 2.54953 R8 2.54115 -0.00000 -0.00001 0.00000 -0.00001 2.54114 R9 2.72586 0.00000 -0.00000 0.00001 0.00000 2.72586 R10 2.49747 0.00000 -0.00000 0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 -0.00000 0.00000 0.00000 2.49836 R13 2.46479 0.00000 -0.00002 0.00001 -0.00001 2.46478 R14 2.60058 0.00000 0.00000 0.00000 0.00001 2.60059 R15 2.19843 -0.00000 -0.00000 0.00000 -0.00000 2.19843 R16 2.04406 0.00000 -0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 0.00000 2.04216 R18 2.93705 -0.00000 -0.00002 0.00001 -0.00001 2.93704 R19 2.06075 0.00000 0.00001 -0.00000 0.00000 2.06075 R20 2.06190 -0.00000 0.00001 -0.00000 0.00000 2.06191 R21 2.95339 -0.00000 -0.00000 -0.00001 -0.00001 2.95337 R22 2.87277 0.00000 -0.00001 0.00001 -0.00000 2.87277 R23 2.89693 0.00000 -0.00001 0.00001 0.00000 2.89694 R24 2.83815 0.00000 -0.00001 0.00001 0.00000 2.83815 R25 2.06554 -0.00000 0.00001 -0.00000 0.00000 2.06554 R26 2.06434 0.00000 -0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00001 -0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 -0.00001 0.00001 0.00000 2.77176 R32 2.70027 -0.00000 0.00001 -0.00001 0.00000 2.70027 R33 2.65168 0.00000 -0.00001 0.00001 0.00000 2.65168 R34 2.65129 0.00000 -0.00001 0.00001 0.00000 2.65129 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65141 0.00000 -0.00001 0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 -0.00000 -0.00000 0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 -0.00000 0.00000 -0.00000 2.62029 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 -0.00001 0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62250 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62012 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A18 1.93478 -0.00000 -0.00001 -0.00000 -0.00001 1.93476 A19 1.91788 -0.00000 0.00002 -0.00002 0.00000 1.91788 A20 1.89778 0.00000 0.00002 -0.00001 0.00000 1.89778 A21 1.91671 0.00000 0.00001 -0.00000 0.00001 1.91672 A22 1.93028 0.00000 -0.00000 -0.00000 -0.00001 1.93027 A23 1.87354 -0.00000 0.00001 -0.00001 -0.00001 1.87353 A24 1.91041 -0.00000 -0.00002 0.00000 -0.00002 1.91040 A25 1.90219 0.00000 -0.00001 0.00002 0.00001 1.90220 A26 1.93025 -0.00000 0.00002 -0.00000 0.00001 1.93027 A27 1.93975 -0.00000 0.00001 0.00000 0.00001 1.93976 A28 1.91415 0.00000 0.00001 0.00000 0.00001 1.91416 A29 1.89004 -0.00000 -0.00000 -0.00001 -0.00001 1.89003 A30 1.91406 -0.00000 -0.00001 0.00000 -0.00001 1.91405 A31 1.90933 0.00000 0.00001 0.00000 0.00001 1.90933 A32 1.89584 -0.00000 -0.00000 0.00000 -0.00000 1.89584 A33 1.92144 -0.00000 -0.00000 -0.00000 -0.00001 1.92143 A34 1.92875 0.00000 0.00001 -0.00000 0.00001 1.92876 A35 1.92828 0.00000 0.00001 0.00001 0.00002 1.92830 A36 1.89763 0.00000 -0.00001 -0.00000 -0.00001 1.89762 A37 1.89455 -0.00000 -0.00000 -0.00000 -0.00001 1.89454 A38 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89238 A39 1.98204 -0.00000 -0.00000 -0.00000 -0.00000 1.98204 A40 2.15587 0.00000 -0.00001 0.00001 -0.00000 2.15587 A41 2.14527 0.00000 0.00001 -0.00000 0.00000 2.14528 A42 1.92649 0.00000 0.00000 0.00001 0.00001 1.92651 A43 2.10816 -0.00000 -0.00001 -0.00001 -0.00002 2.10814 A44 2.24823 0.00000 0.00000 0.00000 0.00001 2.24824 A45 1.99047 -0.00000 -0.00001 -0.00001 -0.00002 1.99045 A46 2.08373 0.00000 -0.00000 0.00001 0.00000 2.08373 A47 2.20892 0.00000 0.00001 0.00000 0.00002 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 0.00000 2.11561 A49 2.08942 0.00000 0.00000 0.00001 0.00001 2.08943 A50 2.07816 -0.00000 -0.00001 -0.00001 -0.00001 2.07814 A51 2.10695 0.00000 0.00000 0.00001 0.00001 2.10696 A52 2.09791 0.00000 0.00001 0.00000 0.00001 2.09793 A53 2.07816 -0.00000 -0.00001 -0.00001 -0.00002 2.07814 A54 2.08859 0.00000 0.00001 -0.00000 0.00000 2.08859 A55 2.10149 -0.00000 -0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A57 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09248 A58 2.09344 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09726 -0.00000 -0.00001 0.00000 -0.00001 2.09726 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 -0.00000 0.00000 -0.00000 2.09305 A62 2.10192 -0.00000 -0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00001 2.10717 A64 2.08254 0.00000 0.00000 0.00001 0.00001 2.08255 A65 2.09345 -0.00000 -0.00001 -0.00001 -0.00002 2.09343 A66 2.10015 -0.00000 -0.00000 -0.00000 -0.00001 2.10015 A67 2.13670 0.00000 -0.00000 0.00000 0.00000 2.13670 A68 2.04571 0.00000 0.00000 -0.00000 0.00000 2.04571 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00001 2.09381 A70 2.08748 -0.00000 0.00001 -0.00000 0.00000 2.08748 A71 2.10187 0.00000 -0.00000 0.00000 0.00000 2.10187 A72 2.07046 -0.00000 -0.00000 -0.00000 -0.00001 2.07045 A73 2.07698 -0.00000 -0.00001 0.00000 -0.00001 2.07697 A74 2.13574 0.00000 0.00001 0.00000 0.00001 2.13576 A75 2.06326 -0.00000 -0.00001 -0.00000 -0.00001 2.06325 A76 2.10045 0.00000 0.00001 0.00000 0.00001 2.10046 A77 2.11948 0.00000 -0.00000 0.00000 -0.00000 2.11948 A78 2.08233 0.00000 0.00001 0.00000 0.00001 2.08234 A79 2.11928 0.00000 -0.00000 0.00000 -0.00000 2.11927 A80 2.08158 -0.00000 -0.00000 -0.00000 -0.00001 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05438 0.00000 0.00000 -0.00000 0.00000 2.05438 A83 2.14551 -0.00000 -0.00001 0.00000 -0.00000 2.14550 A84 3.14155 0.00000 -0.00001 0.00002 0.00002 3.14157 A85 3.14201 0.00000 -0.00000 -0.00000 -0.00000 3.14200 D1 0.00075 -0.00000 -0.00001 0.00000 -0.00000 0.00074 D2 3.14062 -0.00000 0.00003 -0.00009 -0.00006 3.14056 D3 0.00746 -0.00000 0.00001 -0.00001 -0.00000 0.00746 D4 -3.10984 -0.00000 -0.00002 0.00001 -0.00002 -3.10985 D5 1.28441 -0.00000 -0.00001 0.00005 0.00004 1.28445 D6 -0.82591 0.00000 0.00001 0.00005 0.00006 -0.82585 D7 -2.93314 0.00000 -0.00002 0.00007 0.00005 -2.93309 D8 0.00844 0.00000 -0.00001 0.00005 0.00005 0.00848 D9 3.06144 0.00000 -0.00008 0.00005 -0.00003 3.06141 D10 -0.01000 -0.00000 -0.00000 -0.00001 -0.00002 -0.01001 D11 3.13984 -0.00000 0.00002 -0.00002 -0.00000 3.13983 D12 -3.05392 0.00000 0.00008 -0.00002 0.00006 -3.05386 D13 0.09591 0.00000 0.00010 -0.00003 0.00008 0.09599 D14 -1.55415 0.00000 0.00003 0.00009 0.00012 -1.55403 D15 2.58961 0.00000 0.00006 0.00007 0.00013 2.58974 D16 0.54074 0.00000 0.00005 0.00008 0.00013 0.54087 D17 1.48013 -0.00000 -0.00006 0.00009 0.00003 1.48016 D18 -0.65930 -0.00000 -0.00004 0.00008 0.00004 -0.65926 D19 -2.70817 -0.00000 -0.00004 0.00008 0.00004 -2.70813 D20 -0.00447 -0.00000 0.00002 -0.00008 -0.00006 -0.00453 D21 3.12922 0.00000 -0.00001 0.00000 -0.00001 3.12921 D22 -0.00123 0.00000 -0.00002 0.00007 0.00005 -0.00118 D23 -3.13477 -0.00000 0.00001 -0.00001 -0.00001 -3.13477 D24 0.00665 -0.00000 0.00001 -0.00003 -0.00002 0.00663 D25 3.13960 -0.00000 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0.00004 0.00001 -1.03534 D44 1.03083 0.00000 -0.00003 0.00004 0.00001 1.03084 D45 1.03248 -0.00000 -0.00001 0.00001 0.00000 1.03248 D46 -3.13135 -0.00000 -0.00002 0.00002 -0.00000 -3.13136 D47 -1.06517 -0.00000 -0.00002 0.00002 -0.00000 -1.06518 D48 -0.03450 0.00000 -0.00006 0.00004 -0.00001 -0.03451 D49 -3.13706 0.00000 -0.00004 0.00005 0.00001 -3.13705 D50 2.04052 0.00000 -0.00005 0.00004 -0.00001 2.04051 D51 -1.06204 0.00000 -0.00003 0.00005 0.00002 -1.06202 D52 -2.14174 -0.00000 -0.00007 0.00006 -0.00001 -2.14175 D53 1.03889 -0.00000 -0.00005 0.00006 0.00001 1.03890 D54 1.00606 0.00000 0.00001 -0.00003 -0.00002 1.00604 D55 3.10254 0.00000 0.00000 -0.00003 -0.00003 3.10251 D56 -1.08629 0.00000 0.00001 -0.00003 -0.00002 -1.08631 D57 -1.11334 -0.00000 -0.00000 -0.00003 -0.00003 -1.11337 D58 0.98314 -0.00000 -0.00000 -0.00004 -0.00004 0.98310 D59 3.07750 -0.00000 0.00000 -0.00003 -0.00003 3.07747 D60 3.09226 -0.00000 0.00001 -0.00003 -0.00003 3.09223 D61 -1.09445 -0.00000 0.00000 -0.00004 -0.00003 -1.09449 D62 0.99991 0.00000 0.00001 -0.00003 -0.00002 0.99988 D63 2.33849 0.00000 0.00001 -0.00006 -0.00005 2.33845 D64 -0.80498 -0.00000 0.00006 -0.00017 -0.00011 -0.80509 D65 -1.80998 0.00000 0.00002 -0.00006 -0.00004 -1.81002 D66 1.32974 -0.00000 0.00006 -0.00016 -0.00010 1.32964 D67 0.27591 0.00000 0.00002 -0.00005 -0.00004 0.27587 D68 -2.86756 -0.00000 0.00006 -0.00016 -0.00010 -2.86767 D69 -0.01407 0.00000 -0.00000 0.00001 0.00001 -0.01406 D70 3.13996 0.00000 -0.00001 0.00001 0.00000 3.13996 D71 3.10074 0.00000 0.00003 -0.00000 0.00002 3.10077 D72 -0.02842 0.00000 0.00002 -0.00000 0.00001 -0.02840 D73 2.85431 0.00000 0.00020 0.00011 0.00032 2.85462 D74 -0.28513 0.00000 0.00021 0.00010 0.00031 -0.28483 D75 -0.30032 0.00000 0.00022 0.00011 0.00033 -0.29999 D76 2.84343 0.00000 0.00022 0.00010 0.00032 2.84374 D77 3.13304 0.00000 0.00002 -0.00000 0.00001 3.13305 D78 -0.02823 0.00000 0.00002 0.00000 0.00002 -0.02820 D79 -0.01069 0.00000 0.00001 0.00001 0.00002 -0.01067 D80 3.11123 0.00000 0.00002 0.00001 0.00003 3.11126 D81 -3.13643 -0.00000 -0.00001 0.00000 -0.00001 -3.13644 D82 -0.00373 -0.00000 -0.00002 -0.00000 -0.00002 -0.00375 D83 0.00727 -0.00000 -0.00001 -0.00001 -0.00002 0.00725 D84 3.13997 -0.00000 -0.00001 -0.00002 -0.00003 3.13994 D85 0.00687 -0.00000 -0.00000 -0.00001 -0.00001 0.00686 D86 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11527 -0.00000 -0.00001 -0.00001 -0.00002 -3.11529 D88 0.01631 -0.00000 -0.00001 -0.00000 -0.00001 0.01630 D89 3.13830 0.00000 -0.00001 0.00001 0.00000 3.13830 D90 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D91 0.00667 -0.00000 -0.00001 -0.00000 -0.00001 0.00666 D92 -3.13116 -0.00000 -0.00001 -0.00001 -0.00002 -3.13118 D93 3.14152 0.00000 0.00001 -0.00001 0.00000 3.14152 D94 0.00383 -0.00000 0.00001 -0.00001 0.00000 0.00383 D95 -0.00384 0.00000 0.00001 0.00000 0.00001 -0.00383 D96 -3.14153 0.00000 0.00001 0.00000 0.00001 -3.14152 D97 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13274 0.00000 0.00000 0.00001 0.00002 -3.13272 D99 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D100 0.00493 0.00000 0.00000 0.00001 0.00001 0.00494 D101 -3.10353 -0.00000 0.00001 0.00000 0.00001 -3.10352 D102 0.03248 -0.00000 0.00002 -0.00000 0.00001 0.03249 D103 0.00102 -0.00000 -0.00001 -0.00000 -0.00001 0.00101 D104 3.13702 -0.00000 -0.00000 -0.00000 -0.00001 3.13701 D105 -0.02770 0.00000 -0.00002 0.00001 -0.00001 -0.02771 D106 3.10243 0.00000 -0.00001 0.00000 -0.00001 3.10242 D107 -3.13141 0.00000 0.00000 0.00001 0.00001 -3.13140 D108 -0.00128 0.00000 0.00001 0.00001 0.00001 -0.00127 D109 3.13920 0.00000 -0.00000 0.00001 0.00000 3.13920 D110 0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00003 D111 0.00324 0.00000 -0.00001 0.00001 0.00000 0.00324 D112 -3.13592 0.00000 0.00000 -0.00001 -0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D114 0.00102 -0.00000 0.00001 -0.00001 0.00000 0.00102 D115 -0.00087 0.00000 -0.00001 0.00001 0.00001 -0.00087 D116 3.14018 0.00000 -0.00000 0.00001 0.00001 3.14018 D117 0.00062 -0.00000 0.00001 -0.00001 -0.00000 0.00062 D118 3.14113 -0.00000 0.00001 -0.00001 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D121 3.13077 -0.00000 -0.00000 -0.00000 -0.00001 3.13077 D122 0.00046 -0.00000 -0.00001 -0.00000 -0.00001 0.00045 D123 -0.00976 -0.00000 -0.00000 -0.00001 -0.00001 -0.00977 D124 -3.14007 -0.00000 -0.00001 -0.00000 -0.00001 -3.14008 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001306 0.000006 NO RMS Displacement 0.000200 0.000004 NO Predicted change in Energy=-2.237207D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995407 7.984484 6.706546 2 9 0 -2.013954 10.796769 2.824122 3 9 0 2.464297 9.475950 0.054745 4 8 0 1.049219 8.394152 4.507824 5 7 0 1.082860 11.160442 5.095251 6 7 0 2.109089 10.876041 5.923613 7 7 0 2.699928 12.491142 4.453170 8 7 0 -0.529465 7.361482 6.476701 9 7 0 3.814965 4.263748 11.912353 10 6 0 3.051010 11.700887 5.500477 11 6 0 1.453084 12.115782 4.224322 12 6 0 -0.144460 10.404176 5.144740 13 6 0 -0.084026 9.167677 4.205060 14 6 0 -1.387655 8.322131 4.372783 15 6 0 -1.376732 7.099873 3.447562 16 6 0 -1.519722 7.874350 5.800265 17 6 0 -2.201402 7.296776 8.062116 18 6 0 -0.888187 7.035675 7.764730 19 6 0 3.016010 4.735995 11.210887 20 6 0 0.111710 6.450436 8.664213 21 6 0 -0.089797 6.417236 10.052480 22 6 0 0.857317 5.852678 10.892014 23 6 0 2.034439 5.315632 10.349284 24 6 0 2.251650 5.350490 8.964471 25 6 0 1.294954 5.914359 8.134143 26 6 0 0.063110 9.644429 2.769068 27 6 0 1.203958 9.323304 2.033724 28 6 0 1.351027 9.800202 0.739098 29 6 0 0.394755 10.599401 0.128586 30 6 0 -0.748821 10.926106 0.851645 31 6 0 -0.893652 10.448144 2.145082 32 1 0 4.024530 11.737189 5.970536 33 1 0 0.791218 12.502607 3.462657 34 1 0 0.849557 7.941579 5.352532 35 1 0 -2.242445 8.956916 4.125572 36 1 0 -2.739527 7.104487 8.979796 37 1 0 -0.985514 6.851948 10.484771 38 1 0 0.697603 5.832341 11.965108 39 1 0 3.163487 4.933896 8.548867 40 1 0 1.454257 5.936477 7.061438 41 1 0 1.972814 8.705848 2.481447 42 1 0 0.544055 10.955300 -0.885082 43 1 0 -1.529214 11.547671 0.425425 44 1 0 -0.975096 11.056981 4.874392 45 1 0 -0.276143 10.079077 6.177938 46 1 0 -0.498586 6.482869 3.651292 47 1 0 -2.273929 6.495015 3.601537 48 1 0 -1.346523 7.412860 2.400658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893406 0.000000 3 F 8.733802 5.428512 0.000000 4 O 4.621818 4.241515 4.796108 0.000000 5 N 5.414356 3.857531 5.491137 2.828174 0.000000 6 N 5.918612 5.158741 6.044009 3.047550 1.349153 7 N 7.604244 5.267389 5.337888 4.417371 2.190420 8 N 2.553787 5.229363 7.394262 2.726743 4.352022 9 N 9.344809 12.619533 13.022835 8.918331 10.074803 10 C 7.198987 5.799497 5.911902 3.990868 2.080842 11 C 6.558821 3.964935 5.037523 3.754199 1.344714 12 C 4.052413 3.005729 5.794417 2.422959 1.442464 13 C 4.016655 2.878464 4.879969 1.405080 2.474910 14 C 2.854002 2.985705 5.900363 2.441675 3.831633 15 C 3.744813 3.802864 5.648933 2.946956 5.025206 16 C 1.735258 4.200265 7.172763 2.922337 4.250751 17 C 1.714921 6.302514 9.520270 4.940016 5.875082 18 C 2.541725 6.310530 8.754311 4.025722 5.293850 19 C 8.184063 11.505275 12.133881 7.885520 9.078083 20 C 3.979942 7.583913 9.423977 4.683217 5.988721 21 C 4.700437 8.667863 10.762613 5.995728 6.960406 22 C 6.075048 9.888332 11.539362 6.874139 7.862931 23 C 6.759560 10.151868 11.111731 6.676121 7.916576 24 C 6.290291 9.249931 9.820787 5.529143 7.077604 25 C 4.972992 7.936191 8.906682 4.399994 6.066403 26 C 5.254872 2.375945 3.627896 2.357727 2.957924 27 C 6.423580 3.626401 2.351194 2.647346 3.572491 28 C 7.602550 4.082104 1.346420 4.033778 4.571459 29 C 7.848602 3.620324 2.355970 4.946633 5.045396 30 C 6.926772 2.346903 3.614157 4.797019 4.627976 31 C 5.594100 1.355622 4.073142 3.684587 3.621804 32 H 7.993999 6.873689 6.522585 4.708280 3.122848 33 H 6.728655 3.344638 4.855276 4.247158 2.133501 34 H 4.076634 4.769137 5.747019 0.978886 3.237547 35 H 2.859022 2.265180 6.244553 3.361231 4.105296 36 H 2.451027 7.214689 10.600008 6.001364 6.793461 37 H 4.426882 8.677837 11.294779 6.499417 7.203348 38 H 6.776615 10.749685 12.579899 7.892882 8.702415 39 H 7.115631 9.692878 9.657599 5.724816 7.417974 40 H 4.911190 7.321596 7.914657 3.567234 5.594072 41 H 6.561635 4.514831 2.592971 2.248641 3.694458 42 H 8.887427 4.508518 2.599823 5.991503 6.008060 43 H 7.368752 2.559799 4.514151 5.767060 5.364713 44 H 4.108368 2.313124 6.128465 3.364950 2.072358 45 H 3.472916 3.844887 6.735523 2.717506 2.046570 46 H 4.221794 4.646535 5.538263 2.604295 5.144481 47 H 3.518541 4.379161 6.626952 3.933369 5.938470 48 H 4.646100 3.475001 4.927677 3.338063 5.216044 6 7 8 9 10 6 N 0.000000 7 N 2.262707 0.000000 8 N 4.429447 6.390389 0.000000 9 N 9.082810 11.161215 7.616846 0.000000 10 C 1.321601 1.358166 5.709925 9.849203 0.000000 11 C 2.203381 1.322077 5.622017 11.240050 2.086642 12 C 2.430593 3.595030 3.343701 9.959040 3.466848 13 C 3.268285 4.342509 2.936172 9.932422 4.233640 14 C 4.599429 5.839131 2.466943 10.019124 5.691171 15 C 5.704491 6.833461 3.156261 10.327149 6.707360 16 C 4.711012 6.398038 1.304304 8.879919 5.968572 17 C 5.997055 8.001811 2.305017 7.760171 7.317515 18 C 5.207858 7.321415 1.376172 6.856091 6.512166 19 C 8.153400 10.291207 6.471174 1.163358 9.006648 20 C 5.575517 7.805248 2.454857 5.389444 6.798231 21 C 6.462476 8.719357 3.724393 4.831543 7.648684 22 C 7.175383 9.429906 4.867714 3.509056 8.251212 23 C 7.107059 9.311014 5.075038 2.592280 8.081821 24 C 6.308633 8.458233 4.238831 3.509269 7.277758 25 C 5.492500 7.666655 2.858284 4.832167 6.595744 26 C 3.956520 4.229987 4.394261 11.252902 4.540612 27 C 4.285031 4.257564 5.156893 11.401920 4.591610 28 C 5.348952 4.780693 6.511812 12.710820 5.401229 29 C 6.049612 5.253050 7.185880 13.809254 6.093125 30 C 5.821943 5.226298 6.663027 13.695051 6.053978 31 C 4.845291 4.734441 5.331326 12.482685 5.328077 32 H 2.100640 2.150677 6.335762 9.549944 1.081672 33 H 3.230914 2.150447 6.104084 12.182742 3.146765 34 H 3.244014 4.993121 1.871355 8.084017 4.358977 35 H 5.084471 6.084828 3.317758 10.924834 6.118856 36 H 6.861047 8.893485 3.349016 7.722115 8.170855 37 H 6.824519 9.042301 4.065984 5.637497 8.040455 38 H 7.995678 10.236120 5.828086 3.490160 9.042666 39 H 6.581246 8.608228 4.881080 3.490925 7.422768 40 H 5.111041 7.163686 2.511515 5.648216 6.181799 41 H 4.071463 4.329531 4.902119 10.586206 4.387175 42 H 6.986697 5.958485 8.262192 14.807095 6.900442 43 H 6.627096 5.915954 7.425740 14.613873 6.837988 44 H 3.262791 3.967373 4.052493 10.891538 4.125061 45 H 2.527679 4.201176 2.745679 9.134480 3.762866 46 H 5.591366 6.853675 2.959029 9.579998 6.576232 47 H 6.617876 7.836969 3.472822 10.541482 7.685184 48 H 6.028772 6.809958 4.157445 11.270768 6.879997 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.324816 1.554214 0.000000 14 C 4.741690 2.544870 1.562858 0.000000 15 C 5.811244 3.913735 2.553567 1.532993 0.000000 16 C 5.413956 2.953147 2.505713 1.501884 2.481023 17 C 7.162873 4.732656 4.781258 3.914680 4.691798 18 C 6.619934 4.331775 4.226506 3.661932 4.345198 19 C 10.281832 8.883411 8.850516 8.888886 9.227855 20 C 7.321753 5.299470 5.225491 4.916067 5.463578 21 C 8.295862 6.323337 6.461987 6.129602 6.763663 22 C 9.167307 7.399381 7.522678 7.323829 7.871870 23 C 9.170342 7.597905 7.554974 7.514541 7.902745 24 C 8.299150 6.772845 6.532862 6.569535 6.830943 25 C 7.332759 5.582733 5.284256 5.209759 5.523350 26 C 3.187064 2.502822 1.520203 2.534776 3.001377 27 C 3.557910 3.558783 2.529392 3.631804 3.688162 28 C 4.185584 4.691583 3.804256 4.784218 4.697683 29 C 4.493832 5.048828 4.347035 5.135772 5.138138 30 C 4.199842 4.366730 3.844402 4.425744 4.666167 31 C 3.551257 3.092114 2.557069 3.118753 3.625016 32 H 3.131282 4.454137 5.157473 6.595997 7.552729 33 H 1.080664 2.847510 3.526894 4.801271 5.821492 34 H 4.365899 2.663763 1.921350 2.471810 3.048563 35 H 4.862625 2.744960 2.170141 1.093038 2.158186 36 H 8.081188 5.685946 5.840081 4.953261 5.697618 37 H 8.535100 6.468510 6.753521 6.299171 7.052434 38 H 9.998607 8.253979 8.482556 8.257770 8.857658 39 H 8.556088 7.242552 6.880399 7.045048 7.164381 40 H 6.799488 5.117613 4.578849 4.582212 4.735830 41 H 3.864632 3.802669 2.722998 3.875195 3.838227 42 H 5.317807 6.093976 5.431356 6.189525 6.109463 43 H 4.862969 5.049461 4.694527 5.099586 5.379541 44 H 2.727583 1.090504 2.193509 2.810911 4.225620 45 H 3.309835 1.091113 2.181698 2.753344 4.188306 46 H 5.988914 4.210991 2.772492 2.166536 1.092401 47 H 6.772851 4.711439 3.507569 2.172247 1.092944 48 H 5.768971 4.233546 2.815874 2.172036 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431923 0.000000 18 C 2.227406 1.371549 0.000000 19 C 7.726381 6.610124 5.692739 0.000000 20 C 3.590446 2.535606 1.466754 4.226087 0.000000 21 C 4.716906 3.032163 2.500738 3.716788 1.403208 22 C 5.971882 4.410158 3.771759 2.451248 2.424116 23 C 6.314481 5.205614 4.263825 1.428923 2.797164 24 C 5.532208 4.942868 3.760027 2.451170 2.424743 25 C 4.148609 3.760421 2.481918 3.717113 1.403003 26 C 3.850545 6.217383 5.715523 10.201796 6.704975 27 C 4.868751 7.214209 6.515731 10.418601 7.308198 28 C 6.129072 8.515486 7.875037 11.750606 8.692773 29 C 6.577163 8.977097 8.523895 12.808899 9.494786 30 C 5.864840 8.202008 7.933828 12.641413 9.044798 31 C 4.514061 6.830273 6.574605 11.406267 7.713073 32 H 6.759382 7.928064 7.032649 8.803130 7.107448 33 H 5.676762 7.563828 7.156507 11.193973 8.009164 34 H 2.412150 4.131098 3.107912 7.020656 3.706097 35 H 2.121055 4.272486 4.332281 9.781064 5.694186 36 H 3.491423 1.081060 2.215532 6.611635 2.942266 37 H 4.824446 2.746909 2.727975 4.584397 2.163225 38 H 6.862334 5.077612 4.648217 2.673169 3.408991 39 H 6.175235 5.882360 4.631242 2.673437 3.409771 40 H 3.767023 4.026861 2.681399 4.593273 2.153015 41 H 4.889146 7.110094 6.236015 9.646300 6.839385 42 H 7.644952 10.048616 9.603855 13.823993 10.567392 43 H 6.510167 8.765900 8.639122 13.541941 9.826091 44 H 3.359018 5.079819 4.953031 9.799743 6.063345 45 H 2.559287 3.872719 3.486374 8.044710 4.415771 46 H 2.756270 4.797645 4.168664 8.517713 5.050039 47 H 2.702925 4.532643 4.420948 9.432911 5.596781 48 H 3.435157 5.726814 5.396815 10.189084 6.502679 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411224 1.403065 0.000000 24 C 2.793579 2.431415 1.402178 0.000000 25 C 2.418767 2.793059 2.410842 1.386600 0.000000 26 C 7.967826 8.999466 8.948983 7.849244 6.649428 27 C 8.626673 9.520226 9.268208 8.057057 6.988870 28 C 10.012968 10.904513 10.627046 9.395096 8.354019 29 C 10.780026 11.772711 11.621938 10.443754 9.319277 30 C 10.267405 11.363466 11.376692 10.291175 9.073556 31 C 8.911866 10.034591 10.110655 9.076512 7.823942 32 H 7.867138 8.299376 8.023110 7.273010 6.785067 33 H 9.012974 9.971022 10.031144 9.140876 8.092068 34 H 5.029465 5.920255 5.767762 4.661085 3.470643 35 H 6.797949 8.064090 8.383632 7.524503 6.151341 36 H 2.940074 4.261559 5.278849 5.290425 4.290521 37 H 1.085431 2.135513 3.390979 3.878778 3.406620 38 H 2.149476 1.085106 2.159863 3.413366 3.878124 39 H 3.878789 3.413637 2.159161 1.085230 2.150516 40 H 3.400230 3.877715 3.395879 2.144937 1.084695 41 H 8.173900 8.951119 8.567393 7.305188 6.340732 42 H 11.858586 12.838803 12.658518 11.460518 10.359603 43 H 11.003339 12.152281 12.248302 11.207823 9.956629 44 H 7.008822 8.164207 8.484978 7.726881 6.498129 45 H 5.334406 6.431927 6.740128 6.042685 4.862094 46 H 6.414564 7.393488 7.255464 6.089003 4.861682 47 H 6.811105 7.960424 8.092285 7.109984 5.798156 48 H 7.817992 8.910342 8.888753 7.764269 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394771 0.000000 28 C 2.409102 1.387487 0.000000 29 C 2.827385 2.431622 1.387768 0.000000 30 C 2.445085 2.789199 2.385307 1.391875 0.000000 31 C 1.396679 2.382778 2.726757 2.397734 1.386508 32 H 5.506531 5.411188 6.186071 6.971241 7.045976 33 H 3.029916 3.510011 3.877390 3.859456 3.416791 34 H 3.192567 3.612375 4.998973 5.878816 5.632069 35 H 2.761949 4.048180 5.009230 5.062458 4.102100 36 H 7.271811 8.289882 9.586899 10.019086 9.199703 37 H 8.272221 9.073124 10.446520 11.099510 10.461927 38 H 9.975056 10.539242 11.924521 12.764006 12.310470 39 H 8.075118 8.096526 9.378616 10.519741 10.509994 40 H 5.840260 6.067219 7.410197 8.421985 8.265076 41 H 2.147237 1.082981 2.149422 3.407605 3.872093 42 H 3.911841 3.408565 2.150213 1.084655 2.165317 43 H 3.413281 3.873585 3.383463 2.165407 1.084905 44 H 2.739629 3.977852 4.908259 4.960700 4.031231 45 H 3.453173 4.465020 5.683875 6.108642 5.413897 46 H 3.330058 3.685546 4.786089 5.491207 5.257661 47 H 4.009185 4.748995 5.679624 6.002437 5.433455 48 H 2.665088 3.207708 3.966985 4.283504 3.885819 31 32 33 34 35 31 C 0.000000 32 H 6.362723 0.000000 33 H 2.965739 4.162887 0.000000 34 H 4.428249 4.986887 4.937410 0.000000 35 H 2.822294 7.099914 4.713226 3.478048 0.000000 36 H 7.829472 8.733272 8.487915 5.171005 5.219395 37 H 9.082482 8.327331 9.186774 5.558296 6.815437 38 H 10.966798 9.048236 10.807076 6.942488 8.936732 39 H 9.374208 7.326252 9.422451 4.961550 8.060666 40 H 7.073781 6.437750 7.516975 2.703045 5.604281 41 H 3.371256 5.056906 4.095647 3.176309 4.531511 42 H 3.392064 7.728166 4.621481 6.934239 6.071637 43 H 2.137783 7.850365 3.939681 6.552773 4.572941 44 H 2.797579 5.163378 2.683784 3.641938 2.564601 45 H 4.096518 4.613906 3.792824 2.552919 3.055781 46 H 4.260065 7.310633 6.159256 2.615252 3.063804 47 H 4.433245 8.530131 6.745783 3.861955 2.517253 48 H 3.079507 7.764796 5.621682 3.716971 2.482361 36 37 38 39 40 36 H 0.000000 37 H 2.324927 0.000000 38 H 4.726976 2.462495 0.000000 39 H 6.304185 4.963956 4.307957 0.000000 40 H 4.757328 4.302299 4.962797 2.477717 0.000000 41 H 8.185295 8.731657 9.991148 7.242852 5.377232 42 H 11.087222 12.184032 13.834583 11.494265 9.442681 43 H 9.715143 11.114669 13.068588 11.478404 9.188213 44 H 5.965717 7.011331 8.965102 8.253594 6.074907 45 H 4.771463 5.428294 7.243914 6.627612 4.575586 46 H 5.813879 6.860740 8.424583 6.308434 3.967522 47 H 5.432671 7.011870 8.900476 7.515229 5.116859 48 H 6.732059 8.111586 9.907331 8.017850 5.634442 41 42 43 44 45 41 H 0.000000 42 H 4.293589 0.000000 43 H 4.956549 2.523247 0.000000 44 H 4.465891 5.957323 4.510114 0.000000 45 H 4.539560 7.164268 6.067813 1.773151 0.000000 46 H 3.523917 6.455109 6.092670 4.758733 4.400697 47 H 4.917033 6.925671 6.014285 4.911076 4.845049 48 H 3.563193 5.188377 4.586020 4.420061 4.745764 46 47 48 46 H 0.000000 47 H 1.776082 0.000000 48 H 1.774251 1.773311 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326973 0.0737476 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8619731592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8075657453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000356 0.000001 0.000045 Rot= 1.000000 0.000001 -0.000004 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000109 -0.000003441 -0.000002106 2 9 -0.000001651 -0.000001464 0.000000558 3 9 0.000001034 0.000002802 0.000002302 4 8 0.000001478 0.000001014 0.000001534 5 7 -0.000001524 -0.000004448 0.000000734 6 7 -0.000005289 0.000004829 0.000003821 7 7 -0.000005309 0.000003622 0.000005315 8 7 0.000002176 -0.000002438 -0.000000242 9 7 0.000001130 0.000000290 0.000002125 10 6 0.000001102 0.000000373 -0.000002798 11 6 -0.000002229 0.000002550 -0.000000813 12 6 -0.000000083 0.000004689 0.000000701 13 6 -0.000000989 -0.000003614 0.000001919 14 6 0.000002639 0.000002793 -0.000002688 15 6 0.000000189 -0.000003164 -0.000002447 16 6 -0.000005238 -0.000002211 -0.000000598 17 6 0.000001447 -0.000002700 -0.000000533 18 6 -0.000000985 -0.000001472 -0.000000662 19 6 -0.000002146 0.000004764 -0.000000762 20 6 -0.000000322 0.000000116 -0.000002220 21 6 -0.000000455 -0.000001838 0.000001456 22 6 -0.000002865 0.000000621 0.000000560 23 6 0.000002996 -0.000001596 0.000000496 24 6 0.000000445 0.000000909 0.000000835 25 6 0.000001288 0.000000867 -0.000000631 26 6 0.000001098 0.000000455 -0.000001552 27 6 -0.000000055 0.000000749 0.000001545 28 6 0.000003100 0.000001904 -0.000002464 29 6 0.000000947 0.000000415 0.000001213 30 6 -0.000000344 -0.000000240 0.000000987 31 6 0.000002183 -0.000000722 -0.000003232 32 1 -0.000003197 0.000002615 0.000003021 33 1 -0.000001872 0.000000298 0.000000613 34 1 0.000002256 0.000000604 -0.000000930 35 1 0.000000605 -0.000002343 -0.000001546 36 1 -0.000001436 -0.000002597 -0.000002142 37 1 -0.000000922 -0.000002003 -0.000001013 38 1 -0.000001219 -0.000000684 -0.000000223 39 1 0.000001579 0.000002005 0.000000813 40 1 0.000001591 0.000000507 0.000000658 41 1 0.000001478 0.000001902 0.000001465 42 1 0.000001648 0.000001041 0.000000314 43 1 0.000000056 -0.000000812 -0.000000247 44 1 -0.000001857 -0.000001819 0.000000753 45 1 -0.000002283 -0.000000816 -0.000001035 46 1 0.000003513 -0.000000272 -0.000000526 47 1 0.000003458 -0.000001238 -0.000001474 48 1 0.000002723 -0.000000803 -0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005315 RMS 0.000002060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002756 RMS 0.000000793 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= -2.27D-09 DEPred=-2.24D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.47D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00223 0.00322 0.00348 0.00492 0.00819 Eigenvalues --- 0.00975 0.01148 0.01358 0.01641 0.01646 Eigenvalues --- 0.01804 0.01883 0.02045 0.02065 0.02124 Eigenvalues --- 0.02131 0.02151 0.02168 0.02171 0.02180 Eigenvalues --- 0.02192 0.02202 0.02204 0.02217 0.02222 Eigenvalues --- 0.02229 0.02239 0.02245 0.02276 0.02333 Eigenvalues --- 0.02423 0.02480 0.02532 0.03092 0.03206 Eigenvalues --- 0.04557 0.04790 0.04868 0.05154 0.05469 Eigenvalues --- 0.05564 0.05632 0.05998 0.06073 0.06740 Eigenvalues --- 0.06903 0.08459 0.08504 0.09462 0.12508 Eigenvalues --- 0.14844 0.15710 0.15883 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16019 Eigenvalues --- 0.16033 0.16095 0.16133 0.16719 0.17590 Eigenvalues --- 0.18896 0.19492 0.20758 0.22033 0.22425 Eigenvalues --- 0.22475 0.22988 0.23378 0.23485 0.23837 Eigenvalues --- 0.23982 0.24615 0.24862 0.24948 0.24999 Eigenvalues --- 0.25026 0.25137 0.25484 0.25868 0.26442 Eigenvalues --- 0.27564 0.28746 0.29347 0.30138 0.30464 Eigenvalues --- 0.31572 0.33214 0.34439 0.34455 0.34532 Eigenvalues --- 0.34605 0.34710 0.34839 0.35047 0.35294 Eigenvalues --- 0.35361 0.35389 0.35420 0.35426 0.35479 Eigenvalues --- 0.35647 0.35890 0.35918 0.36380 0.36691 Eigenvalues --- 0.40296 0.41203 0.41654 0.41985 0.42344 Eigenvalues --- 0.43144 0.43741 0.45330 0.45633 0.46377 Eigenvalues --- 0.46632 0.46813 0.47004 0.47325 0.47479 Eigenvalues --- 0.47761 0.47838 0.49498 0.50069 0.52353 Eigenvalues --- 0.53229 0.54074 0.54655 0.56117 0.59921 Eigenvalues --- 0.64407 0.66864 1.26422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.61648426D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27373 -0.27373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 -0.00000 0.00000 -0.00000 3.24073 R3 2.56175 0.00000 -0.00000 0.00000 0.00000 2.56176 R4 2.54437 -0.00000 0.00000 -0.00000 0.00000 2.54437 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84983 -0.00000 0.00000 -0.00000 -0.00000 1.84983 R7 2.54953 -0.00000 0.00000 -0.00000 0.00000 2.54953 R8 2.54114 0.00000 -0.00000 0.00000 0.00000 2.54114 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49746 0.00000 -0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 -0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 0.00000 2.49836 R13 2.46478 0.00000 -0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19843 0.00000 -0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93704 0.00000 -0.00000 0.00001 0.00000 2.93704 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 0.00000 -0.00000 -0.00000 -0.00001 2.95337 R22 2.87277 0.00000 -0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 0.00000 2.59185 R30 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 -0.00000 -0.00000 -0.00000 2.05117 R37 2.65141 0.00000 -0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 0.00000 2.05055 R39 2.64973 0.00000 -0.00000 -0.00000 -0.00000 2.64973 R40 2.62029 0.00000 -0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 -0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 -0.00000 0.00000 -0.00000 2.62250 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 -0.00000 0.00000 -0.00000 2.04970 R50 2.62012 -0.00000 -0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 0.00000 2.05017 A1 1.56444 0.00000 -0.00000 0.00000 -0.00000 1.56444 A2 1.85038 0.00000 -0.00001 0.00002 0.00001 1.85039 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00001 2.11253 A5 2.25100 -0.00000 -0.00000 -0.00000 -0.00001 2.25099 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 -0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 0.00000 1.96123 A9 2.01065 -0.00000 -0.00000 -0.00000 -0.00000 2.01064 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15104 0.00000 -0.00000 0.00001 0.00000 2.15104 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 -0.00000 0.00000 -0.00000 2.21177 A15 1.94259 -0.00000 0.00000 0.00000 0.00001 1.94259 A16 1.90258 0.00000 -0.00000 0.00000 0.00000 1.90258 A17 1.86647 0.00000 0.00000 0.00000 0.00001 1.86648 A18 1.93476 0.00000 -0.00000 0.00000 -0.00000 1.93476 A19 1.91788 -0.00000 0.00000 -0.00001 -0.00001 1.91788 A20 1.89778 -0.00000 0.00000 -0.00001 -0.00000 1.89777 A21 1.91672 -0.00000 0.00000 0.00000 0.00000 1.91672 A22 1.93027 0.00000 -0.00000 0.00001 0.00001 1.93029 A23 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87352 A24 1.91040 0.00000 -0.00000 0.00001 0.00000 1.91040 A25 1.90220 0.00000 0.00000 -0.00000 0.00000 1.90220 A26 1.93027 -0.00000 0.00000 -0.00002 -0.00001 1.93025 A27 1.93976 -0.00000 0.00000 -0.00000 0.00000 1.93976 A28 1.91416 0.00000 0.00000 0.00001 0.00001 1.91417 A29 1.89003 -0.00000 -0.00000 0.00000 -0.00000 1.89003 A30 1.91405 -0.00000 -0.00000 -0.00001 -0.00001 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 -0.00000 -0.00000 0.00000 0.00000 1.89584 A33 1.92143 -0.00000 -0.00000 -0.00000 -0.00001 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 0.00000 1.92830 A36 1.89762 0.00000 -0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 -0.00000 0.00000 -0.00000 1.89454 A38 1.89238 0.00000 -0.00000 0.00000 0.00000 1.89239 A39 1.98204 -0.00000 -0.00000 0.00000 0.00000 1.98204 A40 2.15587 0.00000 -0.00000 0.00001 0.00001 2.15588 A41 2.14528 -0.00000 0.00000 -0.00001 -0.00001 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 0.00000 1.92651 A43 2.10814 -0.00000 -0.00001 -0.00000 -0.00001 2.10813 A44 2.24824 0.00000 0.00000 0.00001 0.00001 2.24824 A45 1.99045 0.00000 -0.00001 0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 -0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 0.00000 2.09793 A53 2.07814 -0.00000 -0.00001 0.00000 -0.00001 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 0.00000 2.08859 A55 2.10149 0.00000 -0.00000 0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09726 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 -0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 -0.00000 -0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 -0.00000 0.00000 -0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 -0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 -0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10187 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 -0.00000 -0.00000 -0.00000 2.07045 A73 2.07697 0.00000 -0.00000 0.00000 0.00000 2.07697 A74 2.13576 -0.00000 0.00000 -0.00000 0.00000 2.13576 A75 2.06325 0.00000 -0.00000 0.00000 -0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 -0.00000 0.00000 0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11927 0.00000 -0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 -0.00000 -0.00000 -0.00000 2.08157 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14550 0.00000 -0.00000 0.00000 0.00000 2.14550 A84 3.14157 0.00000 0.00000 0.00000 0.00001 3.14157 A85 3.14200 0.00000 -0.00000 0.00002 0.00002 3.14203 D1 0.00074 0.00000 -0.00000 0.00001 0.00001 0.00075 D2 3.14056 0.00000 -0.00002 0.00003 0.00002 3.14057 D3 0.00746 -0.00000 -0.00000 -0.00001 -0.00001 0.00745 D4 -3.10985 -0.00000 -0.00000 -0.00001 -0.00001 -3.10986 D5 1.28445 0.00000 0.00001 0.00002 0.00003 1.28447 D6 -0.82585 -0.00000 0.00002 -0.00000 0.00002 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000415 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-6.614540D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995395 7.984541 6.706573 2 9 0 -2.013914 10.796796 2.824146 3 9 0 2.464273 9.475855 0.054725 4 8 0 1.049248 8.394171 4.507848 5 7 0 1.082862 11.160495 5.095222 6 7 0 2.109125 10.876124 5.923553 7 7 0 2.699867 12.491255 4.453108 8 7 0 -0.529469 7.361480 6.476715 9 7 0 3.814922 4.263632 11.912340 10 6 0 3.051026 11.700967 5.500364 11 6 0 1.453029 12.115855 4.224291 12 6 0 -0.144440 10.404203 5.144742 13 6 0 -0.084003 9.167688 4.205079 14 6 0 -1.387634 8.322151 4.372801 15 6 0 -1.376712 7.099884 3.447588 16 6 0 -1.519719 7.874370 5.800284 17 6 0 -2.201395 7.296828 8.062143 18 6 0 -0.888189 7.035685 7.764749 19 6 0 3.015977 4.735919 11.210887 20 6 0 0.111701 6.450425 8.664226 21 6 0 -0.089852 6.417118 10.052484 22 6 0 0.857253 5.852541 10.892013 23 6 0 2.034417 5.315577 10.349290 24 6 0 2.251674 5.350540 8.964487 25 6 0 1.294985 5.914429 8.134163 26 6 0 0.063127 9.644418 2.769077 27 6 0 1.203958 9.323261 2.033724 28 6 0 1.351017 9.800137 0.739087 29 6 0 0.394751 10.599341 0.128576 30 6 0 -0.748810 10.926078 0.851646 31 6 0 -0.893630 10.448138 2.145091 32 1 0 4.024561 11.737289 5.970389 33 1 0 0.791128 12.502676 3.462654 34 1 0 0.849593 7.941585 5.352549 35 1 0 -2.242419 8.956938 4.125579 36 1 0 -2.739524 7.104571 8.979827 37 1 0 -0.985602 6.851759 10.484778 38 1 0 0.697500 5.832122 11.965101 39 1 0 3.163542 4.934011 8.548885 40 1 0 1.454329 5.936621 7.061466 41 1 0 1.972811 8.705802 2.481450 42 1 0 0.544043 10.955221 -0.885100 43 1 0 -1.529199 11.547649 0.425430 44 1 0 -0.975096 11.056985 4.874403 45 1 0 -0.276102 10.079111 6.177945 46 1 0 -0.498554 6.482894 3.651315 47 1 0 -2.273899 6.495017 3.601581 48 1 0 -1.346518 7.412861 2.400682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893396 0.000000 3 F 8.733788 5.428512 0.000000 4 O 4.621831 4.241512 4.796106 0.000000 5 N 5.414361 3.857471 5.491167 2.828194 0.000000 6 N 5.918657 5.158689 6.044007 3.047565 1.349153 7 N 7.604248 5.267300 5.337969 4.417424 2.190420 8 N 2.553787 5.229363 7.394256 2.726764 4.352085 9 N 9.344816 12.619542 13.022847 8.918341 10.074918 10 C 7.199025 5.799421 5.911884 3.990877 2.080846 11 C 6.558808 3.964848 5.037607 3.754247 1.344715 12 C 4.052409 3.005700 5.794436 2.422963 1.442463 13 C 4.016654 2.878459 4.879971 1.405082 2.474915 14 C 2.854008 2.985705 5.900339 2.441684 3.831636 15 C 3.744827 3.802876 5.648886 2.946966 5.025212 16 C 1.735257 4.200262 7.172753 2.922358 4.250783 17 C 1.714921 6.302503 9.520260 4.940026 5.875107 18 C 2.541728 6.310529 8.754307 4.025736 5.293909 19 C 8.184070 11.505281 12.133891 7.885530 9.078187 20 C 3.979945 7.583912 9.423975 4.683227 5.988797 21 C 4.700438 8.667899 10.762649 5.995772 6.960556 22 C 6.075050 9.888365 11.539399 6.874178 7.863083 23 C 6.759568 10.151874 11.111739 6.676133 7.916676 24 C 6.290299 9.249905 9.820757 5.529119 7.077635 25 C 4.973001 7.936159 8.906644 4.399963 6.066413 26 C 5.254866 2.375944 3.627895 2.357726 2.957921 27 C 6.423570 3.626400 2.351194 2.647344 3.572515 28 C 7.602537 4.082103 1.346421 4.033777 4.571476 29 C 7.848587 3.620325 2.355971 4.946632 5.045390 30 C 6.926756 2.346904 3.614157 4.797017 4.627948 31 C 5.594090 1.355623 4.073141 3.684587 3.621774 32 H 7.994051 6.873613 6.522550 4.708285 3.122852 33 H 6.728619 3.344545 4.855413 4.247219 2.133504 34 H 4.076660 4.769143 5.747009 0.978885 3.237593 35 H 2.859031 2.265176 6.244524 3.361237 4.105285 36 H 2.451021 7.214669 10.599997 6.001372 6.793476 37 H 4.426883 8.677905 11.294844 6.499488 7.203545 38 H 6.776614 10.749736 12.579957 7.892937 8.702603 39 H 7.115641 9.692830 9.657540 5.724765 7.417959 40 H 4.911208 7.321536 7.914580 3.567157 5.594011 41 H 6.561626 4.514828 2.592973 2.248637 3.694499 42 H 8.887410 4.508519 2.599823 5.991502 6.008054 43 H 7.368733 2.559798 4.514153 5.767057 5.364672 44 H 4.108329 2.313093 6.128502 3.364954 2.072358 45 H 3.472927 3.844871 6.735532 2.717499 2.046573 46 H 4.221819 4.646534 5.538196 2.604289 5.144482 47 H 3.518552 4.379190 6.626904 3.933372 5.938475 48 H 4.646107 3.475019 4.927634 3.338086 5.216051 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429548 6.390477 0.000000 9 N 9.082971 11.161419 7.616851 0.000000 10 C 1.321602 1.358165 5.710022 9.849413 0.000000 11 C 2.203380 1.322077 5.622081 11.240198 2.086645 12 C 2.430599 3.595028 3.343734 9.959092 3.466852 13 C 3.268290 4.342528 2.936181 9.932434 4.233636 14 C 4.599450 5.839139 2.466939 10.019122 5.691177 15 C 5.704511 6.833480 3.156242 10.327120 6.707362 16 C 4.711076 6.398080 1.304304 8.879924 5.968627 17 C 5.997126 8.001849 2.305015 7.760178 7.317587 18 C 5.207962 7.321500 1.376173 6.856095 6.512274 19 C 8.153553 10.291393 6.471178 1.163358 9.006843 20 C 5.575644 7.805366 2.454857 5.389448 6.798370 21 C 6.462687 8.719559 3.724407 4.831544 7.648920 22 C 7.175596 9.430125 4.867726 3.509059 8.251461 23 C 7.107209 9.311184 5.075043 2.592279 8.082004 24 C 6.308699 8.458324 4.238826 3.509266 7.277846 25 C 5.492545 7.666714 2.858273 4.832166 6.595802 26 C 3.956504 4.229993 4.394264 11.252914 4.540579 27 C 4.285030 4.257622 5.156891 11.401931 4.591594 28 C 5.348940 4.780739 6.511809 12.710834 5.401198 29 C 6.049582 5.253045 7.185875 13.809268 6.093068 30 C 5.821900 5.226249 6.663023 13.695064 6.053906 31 C 4.845254 4.734395 5.331326 12.482697 5.328015 32 H 2.100641 2.150679 6.335871 9.550198 1.081672 33 H 3.230915 2.150445 6.104133 12.182872 3.146766 34 H 3.244069 4.993196 1.871386 8.084019 4.359026 35 H 5.084479 6.084806 3.317759 10.924841 6.118847 36 H 6.861110 8.893511 3.349017 7.722132 8.170923 37 H 6.824780 9.042546 4.066010 5.637496 8.040744 38 H 7.995934 10.236385 5.828101 3.490166 9.042967 39 H 6.581252 8.608271 4.881068 3.490921 7.422792 40 H 5.110998 7.163667 2.511496 5.648210 6.181761 41 H 4.071480 4.329630 4.902117 10.586214 4.387186 42 H 6.986665 5.958476 8.262186 14.807109 6.900380 43 H 6.627043 5.915875 7.425734 14.613885 6.837903 44 H 3.262797 3.967364 4.052499 10.891578 4.125069 45 H 2.527697 4.201178 2.745719 9.134525 3.762886 46 H 5.591380 6.853698 2.959013 9.579965 6.576229 47 H 6.617896 7.836984 3.472778 10.541420 7.685188 48 H 6.028788 6.809976 4.157434 11.270748 6.879990 11 12 13 14 15 11 C 0.000000 12 C 2.515729 0.000000 13 C 3.324835 1.554216 0.000000 14 C 4.741689 2.544870 1.562855 0.000000 15 C 5.811253 3.913738 2.553566 1.532995 0.000000 16 C 5.413980 2.953165 2.505719 1.501886 2.481019 17 C 7.162887 4.732660 4.781255 3.914682 4.691801 18 C 6.619990 4.331802 4.226511 3.661933 4.345187 19 C 10.281965 8.883456 8.850526 8.888885 9.227831 20 C 7.321836 5.299502 5.225495 4.916064 5.463559 21 C 8.296019 6.323429 6.462029 6.129616 6.763640 22 C 9.167474 7.399469 7.522716 7.323839 7.871844 23 C 9.170464 7.597950 7.554984 7.514542 7.902723 24 C 8.299204 6.772836 6.532838 6.569522 6.830927 25 C 7.332787 5.582710 5.284222 5.209742 5.523337 26 C 3.187079 2.502827 1.520204 2.534764 3.001360 27 C 3.557977 3.558799 2.529394 3.631784 3.688126 28 C 4.185642 4.691597 3.804258 4.784196 4.697642 29 C 4.493846 5.048835 4.347036 5.135751 5.138105 30 C 4.199809 4.366726 3.844401 4.425728 4.666147 31 C 3.551220 3.092107 2.557069 3.118743 3.625006 32 H 3.131285 4.454141 5.157467 6.596007 7.552734 33 H 1.080664 2.847508 3.526925 4.801267 5.821505 34 H 4.365963 2.663788 1.921358 2.471826 3.048568 35 H 4.862596 2.744957 2.170137 1.093038 2.158187 36 H 8.081188 5.685940 5.840073 4.953261 5.697626 37 H 8.535299 6.468646 6.753593 6.299201 7.052416 38 H 9.998813 8.254094 8.482611 8.257787 8.857629 39 H 8.556100 7.242508 6.880350 7.045025 7.164366 40 H 6.799448 5.117536 4.578777 4.582185 4.735829 41 H 3.864728 3.802688 2.722998 3.875176 3.838189 42 H 5.317819 6.093983 5.431357 6.189504 6.109427 43 H 4.862909 5.049449 4.694524 5.099570 5.379526 44 H 2.727571 1.090504 2.193510 2.810892 4.225606 45 H 3.309832 1.091113 2.181695 2.753354 4.188315 46 H 5.988926 4.210984 2.772477 2.166534 1.092402 47 H 6.772856 4.711441 3.507566 2.172248 1.092943 48 H 5.768983 4.233555 2.815886 2.172039 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610130 5.692742 0.000000 20 C 3.590448 2.535609 1.466754 4.226090 0.000000 21 C 4.716918 3.032155 2.500740 3.716787 1.403209 22 C 5.971893 4.410154 3.771761 2.451248 2.424119 23 C 6.314488 5.205622 4.263830 1.428921 2.797169 24 C 5.532206 4.942882 3.760030 2.451170 2.424745 25 C 4.148605 3.760437 2.481921 3.717113 1.403004 26 C 3.850543 6.217377 5.715525 10.201806 6.704977 27 C 4.868745 7.214201 6.515729 10.418611 7.308198 28 C 6.129063 8.515476 7.875034 11.750617 8.692772 29 C 6.577152 8.977085 8.523891 12.808910 9.494785 30 C 5.864830 8.201995 7.933825 12.641423 9.044796 31 C 4.514056 6.830264 6.574604 11.406277 7.713075 32 H 6.759446 7.928156 7.032774 8.803366 7.107612 33 H 5.676773 7.563819 7.156544 11.194088 8.009227 34 H 2.412182 4.131118 3.107933 7.020659 3.706109 35 H 2.121058 4.272491 4.332287 9.781070 5.694190 36 H 3.491420 1.081060 2.215536 6.611652 2.942277 37 H 4.824469 2.746889 2.727980 4.584392 2.163228 38 H 6.862347 5.077602 4.648218 2.673170 3.408993 39 H 6.175229 5.882377 4.631245 2.673438 3.409772 40 H 3.767016 4.026888 2.681406 4.593270 2.153017 41 H 4.889141 7.110086 6.236013 9.646307 6.839383 42 H 7.644940 10.048603 9.603850 13.824004 10.567389 43 H 6.510155 8.765883 8.639115 13.541949 9.826088 44 H 3.359004 5.079791 4.953030 9.799775 6.063355 45 H 2.559315 3.872732 3.486407 8.044750 4.415806 46 H 2.756274 4.797661 4.168661 8.517687 5.050024 47 H 2.702905 4.532633 4.420914 9.432855 5.596735 48 H 3.435154 5.726816 5.396809 10.189068 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411225 1.403065 0.000000 24 C 2.793576 2.431413 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967866 8.999503 8.948993 7.849218 6.649394 27 C 8.626710 9.520262 9.268216 8.057028 6.988832 28 C 10.013006 10.904551 10.627055 9.395068 8.353982 29 C 10.780065 11.772749 11.621948 10.443726 9.319241 30 C 10.267442 11.363503 11.376700 10.291147 9.073521 31 C 8.911905 10.034628 10.110664 9.076487 7.823909 32 H 7.867409 8.299668 8.023330 7.273123 6.785145 33 H 9.013103 9.971161 10.031247 9.140920 8.092087 34 H 5.029508 5.920290 5.767768 4.661056 3.470607 35 H 6.797973 8.064111 8.383640 7.524494 6.151329 36 H 2.940059 4.261554 5.278867 5.290455 4.290554 37 H 1.085430 2.135508 3.390977 3.878775 3.406619 38 H 2.149476 1.085106 2.159863 3.413365 3.878124 39 H 3.878787 3.413636 2.159160 1.085230 2.150515 40 H 3.400230 3.877714 3.395878 2.144934 1.084695 41 H 8.173935 8.951153 8.567399 7.305157 6.340692 42 H 11.858624 12.838841 12.658527 11.460489 10.359566 43 H 11.003374 12.152316 12.248309 11.207795 9.956594 44 H 7.008891 8.164275 8.485006 7.726859 6.498092 45 H 5.334504 6.432016 6.740168 6.042669 4.862065 46 H 6.414541 7.393461 7.255442 6.088988 4.861673 47 H 6.811041 7.960357 8.092233 7.109951 5.798131 48 H 7.817979 8.910327 8.888740 7.764258 6.488116 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409101 1.387488 0.000000 29 C 2.827384 2.431623 1.387767 0.000000 30 C 2.445084 2.789200 2.385307 1.391876 0.000000 31 C 1.396679 2.382778 2.726755 2.397733 1.386506 32 H 5.506493 5.411161 6.186026 6.971172 7.045897 33 H 3.029963 3.510121 3.877501 3.859518 3.416787 34 H 3.192569 3.612368 4.998967 5.878813 5.632070 35 H 2.761932 4.048156 5.009201 5.062429 4.102074 36 H 7.271801 8.289872 9.586887 10.019069 9.199684 37 H 8.272292 9.073191 10.446588 11.099579 10.461996 38 H 9.975113 10.539298 11.924580 12.764065 12.310527 39 H 8.075065 8.096469 9.378559 10.519685 10.509941 40 H 5.840188 6.067141 7.410121 8.421914 8.265008 41 H 2.147235 1.082981 2.149424 3.407606 3.872093 42 H 3.911840 3.408565 2.150212 1.084655 2.165319 43 H 3.413279 3.873586 3.383464 2.165409 1.084905 44 H 2.739645 3.977881 4.908290 4.960726 4.031243 45 H 3.453174 4.465026 5.683882 6.108646 5.413896 46 H 3.330025 3.685490 4.786030 5.491159 5.257628 47 H 4.009174 4.748961 5.679587 6.002411 5.433446 48 H 2.665082 3.207680 3.966948 4.283472 3.885802 31 32 33 34 35 31 C 0.000000 32 H 6.362658 0.000000 33 H 2.965722 4.162889 0.000000 34 H 4.428253 4.986934 4.937477 0.000000 35 H 2.822276 7.099909 4.713188 3.478065 0.000000 36 H 7.829456 8.733363 8.487888 5.171025 5.219397 37 H 9.082553 8.327655 9.186940 5.558366 6.815481 38 H 10.966855 9.048586 10.807251 6.942536 8.936762 39 H 9.374158 7.326294 9.422462 4.961494 8.060645 40 H 7.073715 6.437724 7.516939 2.702958 5.604257 41 H 3.371255 5.056905 4.095777 3.176296 4.531489 42 H 3.392063 7.728090 4.621540 6.934236 6.071607 43 H 2.137780 7.850273 3.939635 6.552774 4.572917 44 H 2.797584 5.163387 2.683767 3.641955 2.564575 45 H 4.096515 4.613928 3.792816 2.552936 3.055795 46 H 4.260042 7.310632 6.159274 2.615240 3.063803 47 H 4.433246 8.530138 6.745788 3.861949 2.517264 48 H 3.079503 7.764791 5.621702 3.716985 2.482355 36 37 38 39 40 36 H 0.000000 37 H 2.324873 0.000000 38 H 4.726957 2.462488 0.000000 39 H 6.304223 4.963953 4.307957 0.000000 40 H 4.757375 4.302302 4.962796 2.477711 0.000000 41 H 8.185288 8.731720 9.991200 7.242791 5.377149 42 H 11.087204 12.184101 13.834643 11.494208 9.442609 43 H 9.715119 11.114736 13.068643 11.478351 9.188147 44 H 5.965676 7.011443 8.965198 8.253542 6.074824 45 H 4.771465 5.428443 7.244031 6.627560 4.575502 46 H 5.813903 6.860721 8.424553 6.308422 3.967530 47 H 5.432669 7.011802 8.900399 7.515206 5.116863 48 H 6.732062 8.111579 9.907314 8.017839 5.634442 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956550 2.523251 0.000000 44 H 4.465920 5.957350 4.510116 0.000000 45 H 4.539566 7.164273 6.067807 1.773148 0.000000 46 H 3.523855 6.455058 6.092644 4.758713 4.400696 47 H 4.916992 6.925642 6.014283 4.911061 4.845056 48 H 3.563167 5.188342 4.586007 4.420056 4.745777 46 47 48 46 H 0.000000 47 H 1.776082 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737469 0.0661747 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8587237943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8043164907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000121 -0.000004 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 2789 2670. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000002778 -0.000002012 2 9 -0.000001865 -0.000001518 -0.000000293 3 9 0.000000642 0.000002932 0.000002326 4 8 -0.000000014 0.000000990 0.000002015 5 7 -0.000000991 -0.000001492 0.000001681 6 7 -0.000002717 -0.000002479 -0.000001153 7 7 -0.000002215 -0.000001577 -0.000001162 8 7 0.000002473 -0.000002116 0.000000074 9 7 0.000000880 0.000001365 0.000002084 10 6 -0.000005240 0.000007777 0.000004650 11 6 -0.000001811 0.000004461 0.000001457 12 6 -0.000000686 0.000002536 0.000001496 13 6 0.000000768 -0.000002176 0.000001134 14 6 0.000001001 -0.000000217 -0.000001691 15 6 0.000001785 -0.000002602 -0.000002276 16 6 -0.000002325 -0.000001168 -0.000001037 17 6 0.000000556 -0.000003413 -0.000000543 18 6 -0.000000980 -0.000000566 -0.000001474 19 6 -0.000001241 0.000002511 -0.000000476 20 6 -0.000000158 -0.000000505 -0.000001071 21 6 -0.000000403 -0.000001389 0.000000785 22 6 -0.000002277 0.000000358 0.000000365 23 6 0.000001650 -0.000000141 0.000000350 24 6 0.000000948 0.000000964 0.000000552 25 6 0.000000923 0.000000517 -0.000000163 26 6 0.000001189 0.000000890 -0.000000558 27 6 0.000000145 0.000001244 0.000001015 28 6 0.000003976 0.000001238 -0.000001893 29 6 0.000000286 0.000000674 0.000001387 30 6 -0.000000270 -0.000000043 -0.000000065 31 6 0.000002201 -0.000000645 -0.000001897 32 1 -0.000003288 0.000002572 0.000002616 33 1 -0.000002290 0.000000267 0.000000755 34 1 0.000000668 0.000001573 -0.000001330 35 1 0.000000580 -0.000002257 -0.000001345 36 1 -0.000001146 -0.000002997 -0.000002083 37 1 -0.000001202 -0.000001870 -0.000001097 38 1 -0.000001219 -0.000000645 -0.000000244 39 1 0.000001442 0.000001998 0.000000880 40 1 0.000001402 0.000000688 0.000000330 41 1 0.000001537 0.000001837 0.000001118 42 1 0.000001603 0.000001100 0.000000244 43 1 0.000000277 -0.000000839 -0.000000482 44 1 -0.000001496 -0.000001541 0.000000545 45 1 -0.000001872 -0.000000963 -0.000000459 46 1 0.000002854 -0.000000294 -0.000000684 47 1 0.000002991 -0.000001448 -0.000001490 48 1 0.000002605 -0.000000812 -0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007777 RMS 0.000001796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002925 RMS 0.000000582 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.42D-10 DEPred=-6.61D-10 R= 6.68D-01 Trust test= 6.68D-01 RLast= 3.04D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00194 0.00314 0.00354 0.00451 0.00821 Eigenvalues --- 0.00956 0.01142 0.01380 0.01618 0.01648 Eigenvalues --- 0.01805 0.01885 0.02047 0.02064 0.02124 Eigenvalues --- 0.02132 0.02148 0.02168 0.02171 0.02180 Eigenvalues --- 0.02191 0.02202 0.02204 0.02217 0.02224 Eigenvalues --- 0.02228 0.02242 0.02245 0.02280 0.02346 Eigenvalues --- 0.02449 0.02481 0.02528 0.03170 0.04469 Eigenvalues --- 0.04772 0.04872 0.05005 0.05438 0.05557 Eigenvalues --- 0.05630 0.05692 0.06027 0.06282 0.06716 Eigenvalues --- 0.07040 0.08408 0.08526 0.09427 0.12459 Eigenvalues --- 0.14783 0.15682 0.15885 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16020 Eigenvalues --- 0.16033 0.16094 0.16187 0.16754 0.17744 Eigenvalues --- 0.18996 0.19653 0.20523 0.22029 0.22401 Eigenvalues --- 0.22766 0.23068 0.23425 0.23520 0.23830 Eigenvalues --- 0.24102 0.24648 0.24886 0.24961 0.25009 Eigenvalues --- 0.25026 0.25176 0.25497 0.25845 0.26488 Eigenvalues --- 0.27373 0.28716 0.29365 0.30152 0.30491 Eigenvalues --- 0.31560 0.33217 0.34430 0.34466 0.34546 Eigenvalues --- 0.34626 0.34713 0.34865 0.34996 0.35289 Eigenvalues --- 0.35361 0.35391 0.35416 0.35431 0.35454 Eigenvalues --- 0.35652 0.35888 0.35915 0.36424 0.36718 Eigenvalues --- 0.40459 0.41102 0.41671 0.42199 0.42381 Eigenvalues --- 0.43191 0.43570 0.45343 0.45776 0.46363 Eigenvalues --- 0.46630 0.46813 0.47071 0.47182 0.47327 Eigenvalues --- 0.47751 0.47852 0.49245 0.49895 0.52343 Eigenvalues --- 0.53220 0.54115 0.55355 0.56139 0.59865 Eigenvalues --- 0.64401 0.67463 1.26580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.64928630D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94481258D-03 Quartic linear search produced a step of -0.25799. Iteration 1 RMS(Cart)= 0.00005583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 -0.00000 0.00000 0.00000 2.56176 R4 2.54437 -0.00000 -0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 -0.00000 0.00000 -0.00000 2.65522 R6 1.84983 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R8 2.54114 0.00000 -0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 -0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 -0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 -0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 -0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 -0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 -0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93704 0.00000 -0.00000 0.00000 0.00000 2.93704 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 -0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 -0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 -0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 -0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 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1.56444 A2 1.85039 -0.00000 -0.00000 0.00001 0.00000 1.85040 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11253 -0.00000 -0.00000 0.00000 0.00000 2.11253 A5 2.25099 -0.00000 0.00000 -0.00000 -0.00000 2.25099 A6 1.78644 -0.00000 -0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 -0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 -0.00000 -0.00000 -0.00000 1.96123 A9 2.01064 0.00000 0.00000 -0.00000 0.00000 2.01064 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15104 0.00000 -0.00000 0.00000 0.00000 2.15104 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 -0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94259 -0.00000 -0.00000 -0.00000 -0.00000 1.94259 A16 1.90258 0.00000 -0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 -0.00000 0.00001 0.00001 1.86648 A18 1.93476 0.00000 0.00000 0.00000 0.00000 1.93476 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91672 -0.00000 -0.00000 -0.00000 -0.00000 1.91672 A22 1.93029 0.00000 -0.00000 0.00001 0.00001 1.93029 A23 1.87352 0.00000 0.00000 -0.00000 -0.00000 1.87352 A24 1.91040 0.00000 -0.00000 0.00000 0.00000 1.91040 A25 1.90220 0.00000 -0.00000 0.00000 0.00000 1.90220 A26 1.93025 -0.00000 0.00000 -0.00001 -0.00001 1.93025 A27 1.93976 -0.00000 -0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 -0.00000 0.00001 0.00001 1.91417 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00001 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 -0.00000 -0.00000 0.00000 0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 -0.00000 -0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 0.00000 -0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 -0.00000 0.00000 1.89454 A38 1.89239 0.00000 -0.00000 0.00000 0.00000 1.89239 A39 1.98204 -0.00000 -0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 -0.00000 0.00001 0.00000 2.15588 A41 2.14527 -0.00000 0.00000 -0.00001 -0.00000 2.14527 A42 1.92651 -0.00000 -0.00000 0.00000 -0.00000 1.92651 A43 2.10813 -0.00000 0.00000 -0.00001 -0.00001 2.10812 A44 2.24824 0.00000 -0.00000 0.00001 0.00001 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 -0.00000 -0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 -0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 -0.00000 0.00000 0.00000 2.08943 A50 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 -0.00000 0.00000 0.00000 2.10696 A52 2.09793 -0.00000 -0.00000 0.00000 0.00000 2.09793 A53 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 -0.00000 0.00000 0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 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0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 -0.00000 0.00000 0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 -0.00000 0.00000 0.00000 2.11928 A80 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 -0.00000 0.00000 -0.00000 2.05438 A83 2.14550 0.00000 -0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 -0.00001 0.00002 0.00001 3.14204 D1 0.00075 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 -0.00000 0.00001 0.00001 3.14058 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00001 -0.00000 -3.10987 D5 1.28447 0.00000 -0.00001 0.00002 0.00001 1.28449 D6 -0.82583 -0.00000 -0.00000 0.00001 0.00000 -0.82583 D7 -2.93306 -0.00000 -0.00001 0.00002 0.00001 -2.93305 D8 0.00844 0.00000 0.00001 0.00001 0.00002 0.00846 D9 3.06138 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0.00000 -3.13643 D82 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00375 D83 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D84 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 0.00000 -0.00000 0.00000 0.00000 3.13845 D87 -3.11530 0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01630 0.00000 0.00000 -0.00000 -0.00000 0.01630 D89 3.13831 0.00000 -0.00000 0.00000 0.00000 3.13831 D90 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D91 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 -0.00000 -0.00000 -3.13118 D93 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00383 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D95 -0.00383 -0.00000 -0.00000 -0.00000 -0.00000 -0.00383 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D98 -3.13272 0.00000 -0.00000 0.00000 0.00000 -3.13272 D99 3.13758 0.00000 -0.00000 0.00000 0.00000 3.13758 D100 0.00495 0.00000 -0.00000 0.00000 0.00000 0.00495 D101 -3.10352 -0.00000 0.00000 -0.00001 -0.00001 -3.10353 D102 0.03248 -0.00000 0.00000 -0.00001 -0.00001 0.03247 D103 0.00101 -0.00000 -0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02770 -0.00000 -0.00000 0.00001 0.00001 -0.02770 D106 3.10242 0.00000 -0.00000 0.00001 0.00001 3.10243 D107 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 -0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 -0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 -0.00000 -0.00000 0.00000 0.00000 -3.14003 D114 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13076 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.146845D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984576 6.706592 2 9 0 -2.013888 10.796810 2.824170 3 9 0 2.464262 9.475806 0.054718 4 8 0 1.049272 8.394180 4.507870 5 7 0 1.082870 11.160529 5.095185 6 7 0 2.109170 10.876191 5.923480 7 7 0 2.699820 12.491321 4.452996 8 7 0 -0.529470 7.361471 6.476729 9 7 0 3.814879 4.263547 11.912345 10 6 0 3.051024 11.701075 5.500268 11 6 0 1.452981 12.115893 4.224232 12 6 0 -0.144412 10.404214 5.144757 13 6 0 -0.083981 9.167694 4.205100 14 6 0 -1.387616 8.322163 4.372818 15 6 0 -1.376698 7.099896 3.447604 16 6 0 -1.519713 7.874376 5.800299 17 6 0 -2.201393 7.296849 8.062161 18 6 0 -0.888193 7.035685 7.764764 19 6 0 3.015945 4.735855 11.210894 20 6 0 0.111691 6.450410 8.664238 21 6 0 -0.089891 6.417041 10.052492 22 6 0 0.857207 5.852449 10.892019 23 6 0 2.034394 5.315530 10.349299 24 6 0 2.251679 5.350555 8.964503 25 6 0 1.294998 5.914459 8.134180 26 6 0 0.063146 9.644417 2.769093 27 6 0 1.203966 9.323242 2.033731 28 6 0 1.351016 9.800104 0.739087 29 6 0 0.394750 10.599311 0.128578 30 6 0 -0.748801 10.926065 0.851657 31 6 0 -0.893611 10.448139 2.145107 32 1 0 4.024573 11.737427 5.970263 33 1 0 0.791047 12.502684 3.462608 34 1 0 0.849619 7.941590 5.352568 35 1 0 -2.242396 8.956955 4.125592 36 1 0 -2.739528 7.104608 8.979846 37 1 0 -0.985659 6.851644 10.484785 38 1 0 0.697430 5.831982 11.965102 39 1 0 3.163565 4.934063 8.548903 40 1 0 1.454365 5.936696 7.061488 41 1 0 1.972818 8.705783 2.481458 42 1 0 0.544036 10.955179 -0.885102 43 1 0 -1.529190 11.547639 0.425445 44 1 0 -0.975093 11.056977 4.874446 45 1 0 -0.276032 10.079123 6.177966 46 1 0 -0.498534 6.482913 3.651321 47 1 0 -2.273880 6.495025 3.601609 48 1 0 -1.346518 7.412874 2.400697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733780 5.428512 0.000000 4 O 4.621839 4.241511 4.796110 0.000000 5 N 5.414376 3.857423 5.491160 2.828207 0.000000 6 N 5.918713 5.158646 6.043967 3.047575 1.349152 7 N 7.604261 5.267208 5.337946 4.417452 2.190420 8 N 2.553787 5.229363 7.394259 2.726778 4.352143 9 N 9.344816 12.619547 13.022869 8.918350 10.075014 10 C 7.199072 5.799356 5.911863 3.990918 2.080844 11 C 6.558799 3.964762 5.037618 3.754275 1.344716 12 C 4.052408 3.005694 5.794447 2.422961 1.442460 13 C 4.016652 2.878458 4.879974 1.405082 2.474911 14 C 2.854012 2.985699 5.900325 2.441689 3.831636 15 C 3.744837 3.802874 5.648857 2.946975 5.025210 16 C 1.735256 4.200258 7.172749 2.922371 4.250815 17 C 1.714921 6.302494 9.520259 4.940035 5.875148 18 C 2.541727 6.310525 8.754311 4.025747 5.293967 19 C 8.184070 11.505283 12.133909 7.885537 9.078277 20 C 3.979944 7.583909 9.423982 4.683236 5.988869 21 C 4.700436 8.667917 10.762678 5.995800 6.960672 22 C 6.075048 9.888380 11.539429 6.874202 7.863201 23 C 6.759570 10.151875 11.111754 6.676140 7.916763 24 C 6.290301 9.249888 9.820751 5.529106 7.077679 25 C 4.973004 7.936138 8.906631 4.399947 6.066445 26 C 5.254862 2.375945 3.627894 2.357728 2.957894 27 C 6.423566 3.626400 2.351194 2.647347 3.572504 28 C 7.602529 4.082104 1.346420 4.033782 4.571460 29 C 7.848574 3.620325 2.355970 4.946634 5.045360 30 C 6.926742 2.346904 3.614158 4.797019 4.627906 31 C 5.594080 1.355624 4.073140 3.684587 3.621731 32 H 7.994114 6.873549 6.522513 4.708324 3.122849 33 H 6.728580 3.344438 4.855446 4.247241 2.133506 34 H 4.076674 4.769145 5.747008 0.978884 3.237626 35 H 2.859034 2.265166 6.244505 3.361239 4.105271 36 H 2.451018 7.214655 10.599995 6.001380 6.793513 37 H 4.426880 8.677938 11.294887 6.499529 7.203686 38 H 6.776611 10.749762 12.579999 7.892969 8.702743 39 H 7.115644 9.692800 9.657517 5.724736 7.417974 40 H 4.911214 7.321499 7.914544 3.567113 5.593996 41 H 6.561625 4.514827 2.592975 2.248639 3.694504 42 H 8.887395 4.508520 2.599822 5.991504 6.008023 43 H 7.368715 2.559797 4.514154 5.767058 5.364623 44 H 4.108282 2.313096 6.128543 3.364954 2.072356 45 H 3.472959 3.844888 6.735530 2.717477 2.046575 46 H 4.221840 4.646524 5.538151 2.604289 5.144480 47 H 3.518558 4.379196 6.626875 3.933375 5.938474 48 H 4.646109 3.475015 4.927610 3.338105 5.216043 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429646 6.390553 0.000000 9 N 9.083117 11.161609 7.616851 0.000000 10 C 1.321602 1.358165 5.710130 9.849621 0.000000 11 C 2.203381 1.322076 5.622134 11.240329 2.086644 12 C 2.430597 3.595025 3.343756 9.959117 3.466850 13 C 3.268288 4.342522 2.936188 9.932442 4.233644 14 C 4.599470 5.839130 2.466938 10.019121 5.691196 15 C 5.704528 6.833467 3.156234 10.327110 6.707384 16 C 4.711142 6.398114 1.304305 8.879925 5.968692 17 C 5.997216 8.001906 2.305016 7.760178 7.317677 18 C 5.208071 7.321585 1.376174 6.856096 6.512392 19 C 8.153693 10.291568 6.471178 1.163358 9.007040 20 C 5.575770 7.805484 2.454856 5.389450 6.798520 21 C 6.462866 8.719732 3.724414 4.831544 7.649125 22 C 7.175777 9.430316 4.867731 3.509060 8.251681 23 C 7.107349 9.311345 5.075044 2.592278 8.082192 24 C 6.308786 8.458431 4.238819 3.509267 7.277979 25 C 5.492619 7.666796 2.858264 4.832167 6.595912 26 C 3.956468 4.229945 4.394269 11.252925 4.540548 27 C 4.284995 4.257598 5.156896 11.401947 4.591578 28 C 5.348896 4.780695 6.511812 12.710853 5.401163 29 C 6.049527 5.252965 7.185875 13.809284 6.093006 30 C 5.821844 5.226151 6.663022 13.695077 6.053833 31 C 4.845206 4.734310 5.331328 12.482707 5.327955 32 H 2.100639 2.150680 6.335993 9.550455 1.081672 33 H 3.230916 2.150445 6.104159 12.182979 3.146765 34 H 3.244116 4.993248 1.871407 8.084024 4.359097 35 H 5.084486 6.084771 3.317760 10.924843 6.118842 36 H 6.861201 8.893568 3.349019 7.722139 8.171014 37 H 6.824987 9.042742 4.066023 5.637494 8.040970 38 H 7.996140 10.236605 5.828109 3.490166 9.043215 39 H 6.581298 8.608348 4.881057 3.490923 7.422890 40 H 5.111012 7.163693 2.511479 5.648209 6.181812 41 H 4.071459 4.329641 4.902123 10.586231 4.387200 42 H 6.986607 5.958392 8.262186 14.807127 6.900312 43 H 6.626982 5.915761 7.425731 14.613896 6.837816 44 H 3.262795 3.967360 4.052487 10.891581 4.125062 45 H 2.527701 4.201180 2.745746 9.134527 3.762886 46 H 5.591397 6.853694 2.959012 9.579959 6.576259 47 H 6.617917 7.836971 3.472753 10.541386 7.685211 48 H 6.028792 6.809948 4.157432 11.270746 6.879999 11 12 13 14 15 11 C 0.000000 12 C 2.515726 0.000000 13 C 3.324831 1.554217 0.000000 14 C 4.741672 2.544874 1.562855 0.000000 15 C 5.811236 3.913742 2.553567 1.532996 0.000000 16 C 5.413997 2.953179 2.505725 1.501887 2.481017 17 C 7.162914 4.732666 4.781257 3.914684 4.691806 18 C 6.620044 4.331817 4.226516 3.661933 4.345186 19 C 10.282085 8.883477 8.850531 8.888883 9.227821 20 C 7.321913 5.299519 5.225499 4.916062 5.463553 21 C 8.296144 6.323479 6.462053 6.129623 6.763632 22 C 9.167610 7.399515 7.522737 7.323844 7.871834 23 C 9.170574 7.597970 7.554990 7.514541 7.902715 24 C 8.299270 6.772826 6.532823 6.569512 6.830922 25 C 7.332834 5.582692 5.284203 5.209732 5.523334 26 C 3.187046 2.502829 1.520206 2.534759 3.001352 27 C 3.557977 3.558807 2.529396 3.631774 3.688107 28 C 4.185632 4.691608 3.804261 4.784184 4.697617 29 C 4.493802 5.048843 4.347038 5.135737 5.138079 30 C 4.199737 4.366729 3.844402 4.425716 4.666129 31 C 3.551149 3.092108 2.557070 3.118735 3.624996 32 H 3.131285 4.454139 5.157475 6.596033 7.552763 33 H 1.080664 2.847505 3.526914 4.801230 5.821465 34 H 4.366005 2.663794 1.921360 2.471834 3.048577 35 H 4.862554 2.744958 2.170135 1.093038 2.158186 36 H 8.081211 5.685941 5.840073 4.953263 5.697633 37 H 8.535444 6.468720 6.753633 6.299217 7.052408 38 H 9.998973 8.254156 8.482642 8.257796 8.857617 39 H 8.556142 7.242477 6.880321 7.045009 7.164362 40 H 6.799449 5.117486 4.578735 4.582167 4.735833 41 H 3.864757 3.802696 2.722999 3.875167 3.838172 42 H 5.317775 6.093991 5.431359 6.189489 6.109400 43 H 4.862822 5.049450 4.694524 5.099558 5.379509 44 H 2.727568 1.090504 2.193511 2.810874 4.225595 45 H 3.309833 1.091113 2.181693 2.753377 4.188333 46 H 5.988916 4.210981 2.772467 2.166533 1.092402 47 H 6.772837 4.711444 3.507566 2.172248 1.092942 48 H 5.768957 4.233561 2.815894 2.172039 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610131 5.692743 0.000000 20 C 3.590447 2.535609 1.466754 4.226091 0.000000 21 C 4.716924 3.032148 2.500741 3.716786 1.403210 22 C 5.971897 4.410150 3.771761 2.451248 2.424120 23 C 6.314489 5.205624 4.263832 1.428920 2.797172 24 C 5.532202 4.942887 3.760030 2.451170 2.424745 25 C 4.148600 3.760444 2.481922 3.717114 1.403004 26 C 3.850545 6.217378 5.715529 10.201814 6.704982 27 C 4.868745 7.214202 6.515734 10.418623 7.308205 28 C 6.129060 8.515475 7.875037 11.750632 8.692779 29 C 6.577146 8.977079 8.523891 12.808923 9.494787 30 C 5.864824 8.201987 7.933822 12.641432 9.044797 31 C 4.514054 6.830260 6.574604 11.406284 7.713076 32 H 6.759524 7.928268 7.032914 8.803611 7.107791 33 H 5.676763 7.563815 7.156569 11.194183 8.009276 34 H 2.412201 4.131133 3.107949 7.020662 3.706119 35 H 2.121059 4.272495 4.332289 9.781071 5.694191 36 H 3.491419 1.081060 2.215539 6.611659 2.942283 37 H 4.824480 2.746875 2.727981 4.584390 2.163228 38 H 6.862354 5.077594 4.648218 2.673170 3.408994 39 H 6.175222 5.882385 4.631245 2.673439 3.409772 40 H 3.767008 4.026901 2.681408 4.593269 2.153018 41 H 4.889142 7.110090 6.236019 9.646320 6.839391 42 H 7.644932 10.048596 9.603849 13.824017 10.567392 43 H 6.510146 8.765872 8.639110 13.541956 9.826085 44 H 3.358982 5.079754 4.953007 9.799772 6.063339 45 H 2.559352 3.872758 3.486429 8.044750 4.415817 46 H 2.756281 4.797679 4.168670 8.517682 5.050026 47 H 2.702890 4.532626 4.420894 9.432823 5.596709 48 H 3.435152 5.726818 5.396809 10.189067 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793575 2.431413 1.402177 0.000000 25 C 2.418765 2.793059 2.410845 1.386601 0.000000 26 C 7.967891 8.999527 8.949000 7.849206 6.649377 27 C 8.626738 9.520289 9.268227 8.057018 6.988818 28 C 10.013034 10.904579 10.627068 9.395059 8.353968 29 C 10.780089 11.772774 11.621958 10.443715 9.319225 30 C 10.267464 11.363525 11.376707 10.291134 9.073503 31 C 8.911928 10.034649 10.110670 9.076473 7.823890 32 H 7.867651 8.299931 8.023561 7.273291 6.785284 33 H 9.013195 9.971266 10.031331 9.140965 8.092111 34 H 5.029535 5.920311 5.767773 4.661042 3.470590 35 H 6.797985 8.064120 8.383641 7.524486 6.151319 36 H 2.940050 4.261550 5.278876 5.290471 4.290571 37 H 1.085430 2.135506 3.390977 3.878774 3.406619 38 H 2.149475 1.085106 2.159864 3.413364 3.878124 39 H 3.878786 3.413636 2.159160 1.085230 2.150515 40 H 3.400230 3.877714 3.395877 2.144933 1.084694 41 H 8.173963 8.951181 8.567411 7.305148 6.340678 42 H 11.858648 12.838867 12.658538 11.460479 10.359549 43 H 11.003394 12.152335 12.248314 11.207780 9.956574 44 H 7.008905 8.164289 8.485001 7.726828 6.498051 45 H 5.334553 6.432052 6.740171 6.042637 4.862030 46 H 6.414540 7.393458 7.255440 6.088990 4.861679 47 H 6.811005 7.960319 8.092203 7.109932 5.798116 48 H 7.817977 8.910324 8.888739 7.764259 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409102 1.387489 0.000000 29 C 2.827384 2.431623 1.387767 0.000000 30 C 2.445084 2.789200 2.385307 1.391877 0.000000 31 C 1.396679 2.382777 2.726755 2.397731 1.386505 32 H 5.506458 5.411136 6.185979 6.971097 7.045816 33 H 3.029932 3.510134 3.877508 3.859486 3.416712 34 H 3.192570 3.612368 4.998968 5.878814 5.632072 35 H 2.761923 4.048143 5.009184 5.062409 4.102056 36 H 7.271799 8.289873 9.586884 10.019061 9.199672 37 H 8.272332 9.073233 10.446631 11.099619 10.462034 38 H 9.975147 10.539336 11.924621 12.764103 12.310561 39 H 8.075038 8.096443 9.378535 10.519659 10.509914 40 H 5.840149 6.067102 7.410085 8.421876 8.264971 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408565 2.150211 1.084655 2.165319 43 H 3.413279 3.873586 3.383465 2.165410 1.084905 44 H 2.739667 3.977913 4.908330 4.960765 4.031274 45 H 3.453176 4.465023 5.683884 6.108652 5.413906 46 H 3.330003 3.685455 4.785990 5.491121 5.257600 47 H 4.009170 4.748944 5.679564 6.002390 5.433435 48 H 2.665080 3.207669 3.966926 4.283446 3.885782 31 32 33 34 35 31 C 0.000000 32 H 6.362595 0.000000 33 H 2.965643 4.162889 0.000000 34 H 4.428255 4.987009 4.937505 0.000000 35 H 2.822263 7.099911 4.713122 3.478073 0.000000 36 H 7.829448 8.733479 8.487879 5.171040 5.219398 37 H 9.082592 8.327918 9.187051 5.558406 6.815502 38 H 10.966887 9.048882 10.807378 6.942565 8.936775 39 H 9.374130 7.326424 9.422487 4.961464 8.060630 40 H 7.073677 6.437797 7.516923 2.702911 5.604239 41 H 3.371254 5.056909 4.095815 3.176293 4.531478 42 H 3.392062 7.728006 4.621512 6.934236 6.071586 43 H 2.137779 7.850179 3.939539 6.552775 4.572898 44 H 2.797608 5.163380 2.683767 3.641951 2.564553 45 H 4.096526 4.613927 3.792819 2.552923 3.055828 46 H 4.260022 7.310671 6.159243 2.615243 3.063801 47 H 4.433244 8.530171 6.745744 3.861949 2.517270 48 H 3.079494 7.764803 5.621654 3.717001 2.482347 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726945 2.462486 0.000000 39 H 6.304243 4.963952 4.307957 0.000000 40 H 4.757400 4.302303 4.962796 2.477709 0.000000 41 H 8.185292 8.731762 9.991238 7.242765 5.377110 42 H 11.087194 12.184141 13.834682 11.494182 9.442572 43 H 9.715103 11.114770 13.068675 11.478323 9.188109 44 H 5.965631 7.011479 8.965227 8.253496 6.074759 45 H 4.771486 5.428525 7.244086 6.627504 4.575433 46 H 5.813925 6.860720 8.424547 6.308424 3.967544 47 H 5.432665 7.011762 8.900355 7.515193 5.116865 48 H 6.732065 8.111577 9.907309 8.017842 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293592 0.000000 43 H 4.956551 2.523253 0.000000 44 H 4.465947 5.957391 4.510143 0.000000 45 H 4.539555 7.164280 6.067820 1.773146 0.000000 46 H 3.523820 6.455018 6.092617 4.758698 4.400700 47 H 4.916974 6.925619 6.014274 4.911045 4.845077 48 H 3.563162 5.188313 4.585986 4.420053 4.745796 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326974 0.0737463 0.0661745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572758843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028684941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000083 -0.000004 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 962. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2950 2744. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 -0.000002878 -0.000002237 2 9 -0.000001227 -0.000001399 -0.000000743 3 9 0.000001079 0.000002818 0.000001934 4 8 -0.000000061 0.000000735 0.000001439 5 7 -0.000000814 -0.000000795 0.000000828 6 7 -0.000003823 0.000001923 0.000001939 7 7 -0.000003313 0.000002909 0.000002747 8 7 0.000001929 -0.000001331 -0.000000062 9 7 0.000000590 0.000001938 0.000001744 10 6 -0.000002589 0.000001957 0.000000486 11 6 -0.000001152 0.000001901 0.000000469 12 6 -0.000001658 0.000000311 0.000000814 13 6 0.000000493 -0.000000829 0.000000378 14 6 0.000000186 -0.000001931 -0.000001092 15 6 0.000002633 -0.000001808 -0.000001879 16 6 0.000000062 -0.000000016 -0.000001089 17 6 -0.000000046 -0.000002904 -0.000000928 18 6 -0.000000659 -0.000000964 -0.000001731 19 6 -0.000000642 0.000001443 0.000000122 20 6 0.000000015 -0.000000849 -0.000000368 21 6 -0.000000516 -0.000001092 0.000000252 22 6 -0.000001385 -0.000000018 0.000000210 23 6 0.000000622 0.000000697 0.000000234 24 6 0.000001218 0.000000954 0.000000538 25 6 0.000000966 0.000000230 0.000000070 26 6 0.000000573 0.000000172 -0.000000094 27 6 0.000000532 0.000001459 0.000000727 28 6 0.000003414 0.000001215 -0.000000552 29 6 0.000000366 0.000000834 0.000001035 30 6 0.000000043 -0.000000008 -0.000000538 31 6 0.000001287 -0.000000865 -0.000000730 32 1 -0.000003196 0.000002873 0.000002487 33 1 -0.000002429 0.000000369 0.000000806 34 1 -0.000000179 0.000001401 -0.000000934 35 1 0.000000527 -0.000002195 -0.000001208 36 1 -0.000000846 -0.000003167 -0.000002074 37 1 -0.000001295 -0.000001856 -0.000001062 38 1 -0.000001240 -0.000000628 -0.000000236 39 1 0.000001366 0.000001960 0.000000921 40 1 0.000001313 0.000000706 0.000000252 41 1 0.000001563 0.000001776 0.000000898 42 1 0.000001467 0.000001133 0.000000323 43 1 0.000000327 -0.000000847 -0.000000601 44 1 -0.000001616 -0.000001187 0.000000116 45 1 -0.000001728 -0.000001016 -0.000000234 46 1 0.000002590 -0.000000466 -0.000000752 47 1 0.000002751 -0.000001705 -0.000001620 48 1 0.000002551 -0.000000962 -0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003823 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001937 RMS 0.000000352 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.44D-10 DEPred=-3.15D-10 R= 7.75D-01 Trust test= 7.75D-01 RLast= 2.15D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00208 0.00312 0.00354 0.00487 0.00816 Eigenvalues --- 0.00925 0.01112 0.01391 0.01560 0.01647 Eigenvalues --- 0.01805 0.01885 0.02044 0.02064 0.02124 Eigenvalues --- 0.02132 0.02148 0.02168 0.02170 0.02179 Eigenvalues --- 0.02193 0.02202 0.02204 0.02217 0.02224 Eigenvalues --- 0.02229 0.02241 0.02244 0.02285 0.02345 Eigenvalues --- 0.02473 0.02476 0.02527 0.03168 0.04580 Eigenvalues --- 0.04797 0.04876 0.05158 0.05452 0.05570 Eigenvalues --- 0.05633 0.06000 0.06030 0.06710 0.06893 Eigenvalues --- 0.07150 0.08469 0.08517 0.09392 0.12406 Eigenvalues --- 0.14994 0.15676 0.15876 0.15960 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16021 0.16054 0.16192 0.16752 0.18212 Eigenvalues --- 0.19142 0.20045 0.20771 0.22023 0.22260 Eigenvalues --- 0.22637 0.22994 0.23366 0.23508 0.23806 Eigenvalues --- 0.24108 0.24672 0.24944 0.24962 0.24999 Eigenvalues --- 0.25065 0.25189 0.25517 0.25831 0.26536 Eigenvalues --- 0.27225 0.28645 0.29390 0.30211 0.30438 Eigenvalues --- 0.31301 0.33228 0.34417 0.34470 0.34539 Eigenvalues --- 0.34622 0.34701 0.34852 0.34956 0.35289 Eigenvalues --- 0.35360 0.35390 0.35413 0.35433 0.35444 Eigenvalues --- 0.35654 0.35888 0.35914 0.36443 0.36799 Eigenvalues --- 0.39966 0.41093 0.41679 0.42293 0.42414 Eigenvalues --- 0.42978 0.43891 0.45361 0.46270 0.46431 Eigenvalues --- 0.46631 0.46770 0.47021 0.47105 0.47369 Eigenvalues --- 0.47834 0.47889 0.48936 0.49829 0.52328 Eigenvalues --- 0.52941 0.54034 0.55105 0.56129 0.59522 Eigenvalues --- 0.64080 0.67143 1.26287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.97968724D-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= 2.07863567D-03 Quartic linear search produced a step of -0.19807. Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 -0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 -0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 0.00000 -0.00000 0.00000 0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72585 R10 2.49747 0.00000 -0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 -0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 -0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 0.00000 -0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93704 0.00000 -0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 -0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83816 -0.00000 -0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 -0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65141 0.00000 -0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 -0.00000 0.00000 -0.00000 2.62030 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 -0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 -0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 -0.00000 0.00000 0.00000 1.56444 A2 1.85040 -0.00000 -0.00000 -0.00001 -0.00001 1.85039 A3 1.91559 0.00000 -0.00000 0.00000 0.00000 1.91559 A4 2.11253 -0.00000 -0.00000 -0.00000 -0.00000 2.11253 A5 2.25099 0.00000 0.00000 0.00000 0.00000 2.25099 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 -0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01064 0.00000 -0.00000 0.00000 0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15104 -0.00000 -0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 -0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.90259 0.00000 -0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 -0.00000 0.00000 -0.00000 1.86648 A18 1.93476 0.00000 -0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91672 -0.00000 0.00000 -0.00001 -0.00000 1.91671 A22 1.93029 -0.00000 -0.00000 -0.00000 -0.00000 1.93029 A23 1.87352 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 -0.00000 0.00000 0.00000 1.91040 A25 1.90220 0.00000 -0.00000 0.00000 0.00000 1.90220 A26 1.93025 0.00000 0.00000 -0.00000 0.00000 1.93025 A27 1.93976 0.00000 -0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 -0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 -0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 0.00000 -0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 -0.00000 0.00000 0.00000 1.89454 A38 1.89239 0.00000 -0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 -0.00000 0.00000 -0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A44 2.24825 0.00000 -0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 -0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 0.00000 2.08373 A47 2.20894 -0.00000 -0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 -0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 -0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 -0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 -0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 -0.00000 -0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 -0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 -0.00000 -0.00000 -0.00000 -0.00000 2.09345 A59 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 -0.00000 -0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10717 0.00000 -0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 -0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 -0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 0.00000 -0.00000 0.00000 0.00000 2.10015 A67 2.13670 0.00000 0.00000 -0.00000 0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 -0.00000 -0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07697 0.00000 -0.00000 0.00000 0.00000 2.07698 A74 2.13576 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 -0.00000 -0.00000 0.00000 0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 -0.00000 -0.00000 0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 0.00000 -0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 A85 3.14204 -0.00000 -0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14058 -0.00000 -0.00000 -0.00001 -0.00001 3.14057 D3 0.00745 0.00000 -0.00000 0.00000 0.00000 0.00745 D4 -3.10987 0.00000 0.00000 0.00000 0.00000 -3.10986 D5 1.28449 -0.00000 -0.00000 -0.00001 -0.00001 1.28448 D6 -0.82583 0.00000 -0.00000 -0.00001 -0.00001 -0.82584 D7 -2.93305 0.00000 -0.00000 -0.00001 -0.00001 -2.93306 D8 0.00846 -0.00000 -0.00000 -0.00000 -0.00001 0.00845 D9 3.06141 -0.00000 -0.00001 0.00001 0.00001 3.06141 D10 -0.01001 -0.00000 -0.00000 0.00000 0.00000 -0.01001 D11 3.13983 0.00000 0.00000 -0.00000 -0.00000 3.13983 D12 -3.05387 -0.00000 -0.00000 -0.00001 -0.00001 -3.05389 D13 0.09597 -0.00000 0.00000 -0.00002 -0.00001 0.09595 D14 -1.55402 -0.00000 0.00000 -0.00003 -0.00003 -1.55405 D15 2.58975 -0.00000 0.00000 -0.00004 -0.00004 2.58971 D16 0.54088 -0.00000 0.00000 -0.00004 -0.00004 0.54084 D17 1.48019 0.00000 -0.00000 -0.00002 -0.00002 1.48018 D18 -0.65923 -0.00000 -0.00000 -0.00002 -0.00002 -0.65925 D19 -2.70809 -0.00000 -0.00000 -0.00002 -0.00002 -2.70812 D20 -0.00450 0.00000 0.00001 0.00000 0.00001 -0.00449 D21 3.12921 0.00000 -0.00000 0.00000 0.00000 3.12921 D22 -0.00121 -0.00000 -0.00001 0.00000 -0.00001 -0.00122 D23 -3.13477 -0.00000 -0.00000 -0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00001 -0.00000 0.00000 0.00665 D25 3.13959 0.00000 0.00000 0.00000 0.00001 3.13959 D26 -0.00881 0.00000 -0.00000 -0.00000 -0.00000 -0.00881 D27 3.13452 0.00000 0.00000 0.00001 0.00001 3.13453 D28 0.01492 -0.00000 -0.00000 0.00000 0.00000 0.01492 D29 -3.13812 -0.00000 -0.00000 -0.00000 -0.00000 -3.13812 D30 0.94507 0.00000 -0.00001 -0.00001 -0.00002 0.94504 D31 3.06733 -0.00000 -0.00001 -0.00002 -0.00003 3.06730 D32 -1.10277 -0.00000 -0.00001 -0.00002 -0.00002 -1.10279 D33 3.06584 0.00000 -0.00001 -0.00001 -0.00002 3.06583 D34 -1.09508 -0.00000 -0.00001 -0.00001 -0.00002 -1.09510 D35 1.01801 0.00000 -0.00001 -0.00001 -0.00002 1.01799 D36 -1.11915 0.00000 -0.00001 -0.00001 -0.00002 -1.11917 D37 1.00311 -0.00000 -0.00001 -0.00001 -0.00002 1.00309 D38 3.11620 -0.00000 -0.00001 -0.00001 -0.00002 3.11618 D39 -1.04063 -0.00000 0.00000 0.00000 0.00000 -1.04063 D40 1.07871 -0.00000 0.00000 0.00000 0.00000 1.07871 D41 -3.13829 -0.00000 -0.00000 0.00000 0.00000 -3.13829 D42 3.12849 0.00000 0.00000 0.00001 0.00001 3.12850 D43 -1.03535 0.00000 0.00000 0.00001 0.00001 -1.03534 D44 1.03083 0.00000 0.00000 0.00001 0.00001 1.03084 D45 1.03248 -0.00000 0.00000 0.00000 0.00000 1.03248 D46 -3.13136 0.00000 0.00000 0.00000 0.00000 -3.13136 D47 -1.06518 -0.00000 -0.00000 0.00000 0.00000 -1.06518 D48 -0.03447 -0.00000 -0.00000 0.00001 0.00001 -0.03446 D49 -3.13702 -0.00000 -0.00000 0.00000 0.00000 -3.13702 D50 2.04055 -0.00000 -0.00000 0.00001 0.00000 2.04056 D51 -1.06200 -0.00000 -0.00000 -0.00000 -0.00000 -1.06200 D52 -2.14172 0.00000 -0.00000 0.00001 0.00001 -2.14171 D53 1.03891 0.00000 -0.00000 0.00000 0.00000 1.03892 D54 1.00600 -0.00000 0.00000 -0.00000 0.00000 1.00600 D55 3.10246 -0.00000 0.00000 -0.00000 0.00000 3.10247 D56 -1.08634 -0.00000 0.00000 -0.00000 0.00000 -1.08634 D57 -1.11342 0.00000 0.00000 -0.00000 0.00000 -1.11342 D58 0.98305 0.00000 0.00000 -0.00000 0.00000 0.98305 D59 3.07742 0.00000 0.00000 -0.00000 0.00000 3.07743 D60 3.09218 0.00000 0.00000 -0.00000 0.00000 3.09219 D61 -1.09454 0.00000 0.00000 -0.00000 0.00000 -1.09453 D62 0.99984 -0.00000 0.00000 -0.00000 0.00000 0.99985 D63 2.33840 -0.00000 0.00000 0.00001 0.00002 2.33842 D64 -0.80511 -0.00000 0.00000 0.00001 0.00001 -0.80511 D65 -1.81006 0.00000 0.00000 0.00002 0.00002 -1.81004 D66 1.32962 -0.00000 0.00000 0.00001 0.00001 1.32962 D67 0.27581 0.00000 0.00000 0.00002 0.00002 0.27584 D68 -2.86770 0.00000 0.00000 0.00001 0.00001 -2.86769 D69 -0.01405 -0.00000 0.00000 -0.00000 -0.00000 -0.01405 D70 3.13996 -0.00000 0.00000 -0.00000 0.00000 3.13996 D71 3.10078 -0.00000 -0.00000 -0.00000 -0.00001 3.10078 D72 -0.02839 -0.00000 -0.00000 -0.00000 -0.00000 -0.02840 D73 2.85479 -0.00000 -0.00001 -0.00003 -0.00005 2.85475 D74 -0.28466 -0.00000 -0.00001 -0.00003 -0.00004 -0.28471 D75 -0.29981 -0.00000 -0.00001 -0.00004 -0.00005 -0.29986 D76 2.84392 -0.00000 -0.00001 -0.00004 -0.00005 2.84387 D77 3.13305 0.00000 0.00000 -0.00000 -0.00000 3.13305 D78 -0.02820 0.00000 0.00000 -0.00000 -0.00000 -0.02821 D79 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D80 3.11127 -0.00000 -0.00000 -0.00000 -0.00000 3.11126 D81 -3.13643 -0.00000 -0.00000 0.00000 0.00000 -3.13643 D82 -0.00375 -0.00000 -0.00000 0.00000 0.00000 -0.00375 D83 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D84 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13994 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 0.00000 -0.00000 0.00000 0.00000 3.13845 D87 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01630 0.00000 0.00000 0.00000 0.00000 0.01630 D89 3.13831 0.00000 -0.00000 0.00000 0.00000 3.13831 D90 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00047 D91 0.00666 0.00000 -0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D95 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13272 0.00000 -0.00000 -0.00000 -0.00000 -3.13272 D99 3.13758 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D100 0.00495 -0.00000 -0.00000 -0.00000 -0.00000 0.00495 D101 -3.10353 -0.00000 0.00000 -0.00001 -0.00000 -3.10354 D102 0.03247 -0.00000 0.00000 -0.00001 -0.00000 0.03247 D103 0.00101 -0.00000 -0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 -0.00000 -0.00000 0.00000 0.00000 -0.02770 D106 3.10243 0.00000 -0.00000 0.00001 0.00000 3.10244 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 -0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 -0.00000 -0.00000 -0.00000 -3.13592 D113 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 -0.00000 0.00000 0.00000 3.13077 D122 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D123 -0.00977 0.00000 -0.00000 0.00000 0.00000 -0.00976 D124 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.561555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995389 7.984542 6.706573 2 9 0 -2.013898 10.796819 2.824170 3 9 0 2.464237 9.475812 0.054695 4 8 0 1.049266 8.394186 4.507858 5 7 0 1.082878 11.160507 5.095205 6 7 0 2.109144 10.876168 5.923539 7 7 0 2.699861 12.491278 4.453059 8 7 0 -0.529463 7.361480 6.476722 9 7 0 3.814889 4.263591 11.912354 10 6 0 3.051023 11.701036 5.500347 11 6 0 1.453027 12.115859 4.224255 12 6 0 -0.144417 10.404211 5.144756 13 6 0 -0.083988 9.167697 4.205090 14 6 0 -1.387618 8.322160 4.372806 15 6 0 -1.376696 7.099893 3.447591 16 6 0 -1.519712 7.874374 5.800288 17 6 0 -2.201396 7.296818 8.062143 18 6 0 -0.888190 7.035681 7.764753 19 6 0 3.015955 4.735890 11.210898 20 6 0 0.111697 6.450417 8.664231 21 6 0 -0.089872 6.417087 10.052488 22 6 0 0.857228 5.852504 10.892018 23 6 0 2.034403 5.315557 10.349298 24 6 0 2.251675 5.350545 8.964499 25 6 0 1.294992 5.914439 8.134173 26 6 0 0.063137 9.644426 2.769083 27 6 0 1.203952 9.323251 2.033715 28 6 0 1.350997 9.800113 0.739070 29 6 0 0.394728 10.599321 0.128568 30 6 0 -0.748819 10.926077 0.851653 31 6 0 -0.893622 10.448150 2.145103 32 1 0 4.024556 11.737381 5.970375 33 1 0 0.791123 12.502645 3.462604 34 1 0 0.849610 7.941602 5.352557 35 1 0 -2.242401 8.956948 4.125581 36 1 0 -2.739534 7.104558 8.979822 37 1 0 -0.985629 6.851715 10.484777 38 1 0 0.697463 5.832066 11.965104 39 1 0 3.163552 4.934031 8.548900 40 1 0 1.454348 5.936650 7.061478 41 1 0 1.972805 8.705789 2.481437 42 1 0 0.544009 10.955190 -0.885113 43 1 0 -1.529208 11.547653 0.425444 44 1 0 -0.975086 11.056986 4.874442 45 1 0 -0.276053 10.079111 6.177959 46 1 0 -0.498530 6.482911 3.651309 47 1 0 -2.273877 6.495020 3.601596 48 1 0 -1.346515 7.412872 2.400685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893391 0.000000 3 F 8.733778 5.428512 0.000000 4 O 4.621839 4.241512 4.796115 0.000000 5 N 5.414381 3.857446 5.491183 2.828186 0.000000 6 N 5.918691 5.158669 6.044040 3.047578 1.349151 7 N 7.604266 5.267257 5.337992 4.417423 2.190420 8 N 2.553787 5.229362 7.394259 2.726773 4.352107 9 N 9.344813 12.619545 13.022887 8.918355 10.074962 10 C 7.199056 5.799393 5.911943 3.990905 2.080843 11 C 6.558818 3.964804 5.037620 3.754238 1.344717 12 C 4.052421 3.005697 5.794456 2.422957 1.442460 13 C 4.016657 2.878459 4.879975 1.405081 2.474908 14 C 2.854011 2.985705 5.900320 2.441686 3.831634 15 C 3.744828 3.802886 5.648849 2.946973 5.025208 16 C 1.735256 4.200260 7.172747 2.922367 4.250798 17 C 1.714922 6.302501 9.520261 4.940037 5.875139 18 C 2.541726 6.310525 8.754313 4.025747 5.293938 19 C 8.184066 11.505280 12.133924 7.885540 9.078226 20 C 3.979943 7.583908 9.423989 4.683237 5.988830 21 C 4.700436 8.667901 10.762673 5.995789 6.960606 22 C 6.075047 9.888366 11.539429 6.874193 7.863133 23 C 6.759566 10.151873 11.111766 6.676143 7.916712 24 C 6.290298 9.249900 9.820775 5.529122 7.077653 25 C 4.973000 7.936152 8.906653 4.399964 6.066427 26 C 5.254867 2.375945 3.627894 2.357729 2.957907 27 C 6.423567 3.626401 2.351194 2.647352 3.572519 28 C 7.602530 4.082105 1.346418 4.033787 4.571485 29 C 7.848574 3.620325 2.355970 4.946637 5.045390 30 C 6.926745 2.346904 3.614158 4.797022 4.627938 31 C 5.594086 1.355625 4.073139 3.684589 3.621755 32 H 7.994086 6.873586 6.522619 4.708318 3.122848 33 H 6.728616 3.344485 4.855396 4.247191 2.133506 34 H 4.076668 4.769138 5.747014 0.978883 3.237590 35 H 2.859035 2.265173 6.244499 3.361236 4.105279 36 H 2.451019 7.214664 10.599998 6.001384 6.793511 37 H 4.426879 8.677907 11.294869 6.499506 7.203603 38 H 6.776611 10.749740 12.579992 7.892955 8.702662 39 H 7.115640 9.692822 9.657553 5.724762 7.417965 40 H 4.911209 7.321526 7.914579 3.567149 5.594006 41 H 6.561625 4.514828 2.592975 2.248644 3.694508 42 H 8.887395 4.508520 2.599822 5.991508 6.008057 43 H 7.368719 2.559797 4.514154 5.767060 5.364657 44 H 4.108314 2.313100 6.128541 3.364951 2.072358 45 H 3.472958 3.844880 6.735542 2.717477 2.046574 46 H 4.221828 4.646536 5.538148 2.604289 5.144471 47 H 3.518542 4.379206 6.626865 3.933373 5.938471 48 H 4.646102 3.475030 4.927598 3.338102 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262706 0.000000 8 N 4.429593 6.390506 0.000000 9 N 9.083042 11.161505 7.616850 0.000000 10 C 1.321602 1.358164 5.710073 9.849513 0.000000 11 C 2.203382 1.322076 5.622099 11.240257 2.086643 12 C 2.430594 3.595026 3.343741 9.959102 3.466848 13 C 3.268298 4.342521 2.936185 9.932443 4.233650 14 C 4.599465 5.839132 2.466940 10.019124 5.691193 15 C 5.704530 6.833470 3.156242 10.327119 6.707385 16 C 4.711110 6.398095 1.304306 8.879925 5.968662 17 C 5.997177 8.001888 2.305017 7.760173 7.317639 18 C 5.208015 7.321541 1.376174 6.856094 6.512332 19 C 8.153618 10.291469 6.471177 1.163359 9.006935 20 C 5.575703 7.805419 2.454856 5.389448 6.798440 21 C 6.462763 8.719634 3.724409 4.831542 7.649008 22 C 7.175673 9.430208 4.867727 3.509058 8.251556 23 C 7.107273 9.311254 5.075043 2.592278 8.082090 24 C 6.308745 8.458370 4.238824 3.509267 7.277914 25 C 5.492586 7.666750 2.858270 4.832167 6.595861 26 C 3.956504 4.229970 4.394269 11.252930 4.540584 27 C 4.285051 4.257624 5.156896 11.401958 4.591630 28 C 5.348964 4.780745 6.511813 12.710866 5.401237 29 C 6.049592 5.253033 7.185875 13.809294 6.093085 30 C 5.821896 5.226220 6.663023 13.695082 6.053901 31 C 4.845244 4.734359 5.331329 12.482710 5.328003 32 H 2.100638 2.150680 6.335928 9.550320 1.081672 33 H 3.230915 2.150445 6.104133 12.182917 3.146765 34 H 3.244091 4.993203 1.871398 8.084032 4.359060 35 H 5.084487 6.084791 3.317761 10.924843 6.118851 36 H 6.861165 8.893556 3.349020 7.722131 8.170979 37 H 6.824862 9.042628 4.066012 5.637494 8.040834 38 H 7.996018 10.236479 5.828104 3.490164 9.043070 39 H 6.581283 8.608304 4.881064 3.490924 7.422849 40 H 5.111018 7.163679 2.511491 5.648210 6.181800 41 H 4.071511 4.329645 4.902123 10.586245 4.387240 42 H 6.986676 5.958468 8.262186 14.807138 6.900399 43 H 6.627032 5.915838 7.425732 14.613899 6.837886 44 H 3.262787 3.967366 4.052487 10.891570 4.125059 45 H 2.527686 4.201178 2.745723 9.134515 3.762876 46 H 5.591396 6.853684 2.959019 9.579970 6.576252 47 H 6.617912 7.836974 3.472763 10.541397 7.685207 48 H 6.028807 6.809964 4.157438 11.270755 6.880015 11 12 13 14 15 11 C 0.000000 12 C 2.515728 0.000000 13 C 3.324822 1.554217 0.000000 14 C 4.741675 2.544875 1.562854 0.000000 15 C 5.811235 3.913745 2.553569 1.532997 0.000000 16 C 5.413987 2.953174 2.505723 1.501887 2.481020 17 C 7.162915 4.732674 4.781262 3.914686 4.691801 18 C 6.620017 4.331810 4.226516 3.661933 4.345187 19 C 10.282017 8.883462 8.850531 8.888885 9.227829 20 C 7.321870 5.299508 5.225499 4.916064 5.463558 21 C 8.296074 6.323446 6.462040 6.129619 6.763639 22 C 9.167533 7.399484 7.522726 7.323842 7.871842 23 C 9.170511 7.597955 7.554989 7.514542 7.902722 24 C 8.299231 6.772831 6.532836 6.569520 6.830928 25 C 7.332806 5.582702 5.284218 5.209740 5.523338 26 C 3.187051 2.502833 1.520207 2.534760 3.001357 27 C 3.557972 3.558813 2.529398 3.631772 3.688104 28 C 4.185643 4.691617 3.804264 4.784182 4.697615 29 C 4.493833 5.048850 4.347039 5.135736 5.138079 30 C 4.199780 4.366735 3.844404 4.425717 4.666135 31 C 3.551182 3.092112 2.557071 3.118738 3.625005 32 H 3.131284 4.454136 5.157484 6.596028 7.552765 33 H 1.080664 2.847507 3.526895 4.801233 5.821460 34 H 4.365959 2.663778 1.921353 2.471826 3.048575 35 H 4.862576 2.744963 2.170135 1.093037 2.158187 36 H 8.081220 5.685954 5.840080 4.953264 5.697625 37 H 8.535362 6.468670 6.753607 6.299205 7.052412 38 H 9.998884 8.254115 8.482624 8.257791 8.857626 39 H 8.556115 7.242494 6.880344 7.045021 7.164368 40 H 6.799446 5.117517 4.578766 4.582181 4.735834 41 H 3.864733 3.802701 2.723000 3.875163 3.838165 42 H 5.317810 6.094000 5.431361 6.189487 6.109399 43 H 4.862874 5.049456 4.694526 5.099561 5.379517 44 H 2.727580 1.090503 2.193514 2.810889 4.225610 45 H 3.309837 1.091113 2.181692 2.753367 4.188325 46 H 5.988902 4.210982 2.772471 2.166534 1.092402 47 H 6.772839 4.711445 3.507566 2.172248 1.092942 48 H 5.768963 4.233566 2.815895 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431923 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726386 6.610126 5.692741 0.000000 20 C 3.590447 2.535608 1.466754 4.226089 0.000000 21 C 4.716920 3.032151 2.500741 3.716785 1.403210 22 C 5.971894 4.410150 3.771761 2.451247 2.424119 23 C 6.314489 5.205619 4.263831 1.428920 2.797170 24 C 5.532206 4.942881 3.760030 2.451169 2.424745 25 C 4.148604 3.760437 2.481922 3.717113 1.403004 26 C 3.850546 6.217383 5.715530 10.201818 6.704984 27 C 4.868744 7.214206 6.515737 10.418633 7.308210 28 C 6.129060 8.515479 7.875040 11.750643 8.692785 29 C 6.577145 8.977082 8.523892 12.808930 9.494791 30 C 5.864824 8.201992 7.933824 12.641436 9.044799 31 C 4.514055 6.830265 6.574605 11.406285 7.713077 32 H 6.759486 7.928213 7.032840 8.803478 7.107693 33 H 5.676762 7.563833 7.156555 11.194125 8.009246 34 H 2.412191 4.131131 3.107946 7.020669 3.706120 35 H 2.121059 4.272497 4.332288 9.781071 5.694191 36 H 3.491420 1.081060 2.215539 6.611652 2.942281 37 H 4.824470 2.746882 2.727979 4.584391 2.163228 38 H 6.862349 5.077597 4.648218 2.673169 3.408994 39 H 6.175228 5.882378 4.631245 2.673439 3.409772 40 H 3.767015 4.026892 2.681408 4.593269 2.153018 41 H 4.889141 7.110093 6.236022 9.646333 6.839398 42 H 7.644931 10.048598 9.603850 13.824026 10.567396 43 H 6.510148 8.765877 8.639111 13.541958 9.826087 44 H 3.358993 5.079777 4.953014 9.799763 6.063339 45 H 2.559334 3.872757 3.486415 8.044738 4.415803 46 H 2.756282 4.797671 4.168669 8.517691 5.050031 47 H 2.702893 4.532617 4.420896 9.432833 5.596716 48 H 3.435155 5.726814 5.396810 10.189074 6.502670 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967880 8.999518 8.949003 7.849222 6.649395 27 C 8.626731 9.520286 9.268235 8.057039 6.988839 28 C 10.013028 10.904577 10.627078 9.395082 8.353990 29 C 10.780080 11.772767 11.621963 10.443734 9.319244 30 C 10.267452 11.363515 11.376710 10.291151 9.073521 31 C 8.911915 10.034639 10.110671 9.076488 7.823907 32 H 7.867508 8.299778 8.023434 7.273208 6.785218 33 H 9.013144 9.971207 10.031279 9.140931 8.092089 34 H 5.029525 5.920306 5.767779 4.661061 3.470611 35 H 6.797978 8.064114 8.383641 7.524493 6.151326 36 H 2.940058 4.261552 5.278869 5.290460 4.290560 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400232 3.877715 3.395878 2.144933 1.084695 41 H 8.173959 8.951180 8.567421 7.305171 6.340701 42 H 11.858639 12.838861 12.658544 11.460499 10.359569 43 H 11.003380 12.152324 12.248315 11.207796 9.956591 44 H 7.008883 8.164266 8.484993 7.726839 6.498068 45 H 5.334516 6.432021 6.740158 6.042645 4.862041 46 H 6.414548 7.393467 7.255448 6.088996 4.861682 47 H 6.811018 7.960333 8.092212 7.109935 5.798116 48 H 7.817982 8.910330 8.888746 7.764266 6.488124 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827384 2.431622 1.387767 0.000000 30 C 2.445085 2.789200 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397731 1.386505 32 H 5.506502 5.411203 6.186072 6.971194 7.045895 33 H 3.029909 3.510086 3.877471 3.859477 3.416731 34 H 3.192568 3.612371 4.998972 5.878814 5.632070 35 H 2.761923 4.048139 5.009181 5.062406 4.102056 36 H 7.271806 8.289878 9.586890 10.019065 9.199679 37 H 8.272308 9.073214 10.446611 11.099595 10.462007 38 H 9.975132 10.539325 11.924611 12.764088 12.310543 39 H 8.075065 8.096475 9.378569 10.519691 10.509942 40 H 5.840182 6.067138 7.410120 8.421908 8.265002 41 H 2.147233 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084655 2.165320 43 H 3.413280 3.873586 3.383466 2.165410 1.084905 44 H 2.739666 3.977911 4.908329 4.960763 4.031273 45 H 3.453177 4.465031 5.683894 6.108658 5.413908 46 H 3.330011 3.685456 4.785992 5.491125 5.257608 47 H 4.009173 4.748940 5.679560 6.002388 5.433438 48 H 2.665084 3.207663 3.966920 4.283445 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362649 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986975 4.937455 0.000000 35 H 2.822265 7.099917 4.713149 3.478064 0.000000 36 H 7.829456 8.733426 8.487908 5.171039 5.219400 37 H 9.082564 8.327755 9.186990 5.558384 6.815486 38 H 10.966868 9.048705 10.807308 6.942554 8.936767 39 H 9.374155 7.326369 9.422460 4.961493 8.060641 40 H 7.073708 6.437776 7.516919 2.702952 5.604252 41 H 3.371253 5.056967 4.095751 3.176300 4.531473 42 H 3.392062 7.728114 4.621507 6.934237 6.071583 43 H 2.137780 7.850258 3.939579 6.552772 4.572900 44 H 2.797608 5.163374 2.683787 3.641941 2.564574 45 H 4.096524 4.613913 3.792827 2.552910 3.055818 46 H 4.260032 7.310665 6.159222 2.615245 3.063801 47 H 4.433250 8.530165 6.745747 3.861947 2.517268 48 H 3.079504 7.764823 5.621652 3.716998 2.482348 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.726954 2.462489 0.000000 39 H 6.304229 4.963954 4.307959 0.000000 40 H 4.757383 4.302303 4.962797 2.477710 0.000000 41 H 8.185296 8.731745 9.991232 7.242799 5.377146 42 H 11.087199 12.184117 13.834668 11.494214 9.442604 43 H 9.715110 11.114742 13.068655 11.478350 9.188140 44 H 5.965661 7.011439 8.965194 8.253517 6.074794 45 H 4.771492 5.428468 7.244044 6.627525 4.575465 46 H 5.813913 6.860726 8.424558 6.308429 3.967541 47 H 5.432651 7.011776 8.900373 7.515194 5.116857 48 H 6.732058 8.111578 9.907316 8.017850 5.634453 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523253 0.000000 44 H 4.465945 5.957390 4.510142 0.000000 45 H 4.539565 7.164287 6.067820 1.773145 0.000000 46 H 3.523817 6.455021 6.092628 4.758710 4.400694 47 H 4.916966 6.925616 6.014280 4.911062 4.845065 48 H 3.563151 5.188311 4.585997 4.420069 4.745790 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774251 1.773313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8570887335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8026814199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000032 0.000001 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2836 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2836 2429. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000295 -0.000002823 -0.000002190 2 9 -0.000000554 -0.000001611 -0.000000879 3 9 0.000001858 0.000002672 0.000001465 4 8 0.000000589 0.000000661 0.000000638 5 7 -0.000001403 0.000000667 0.000000588 6 7 -0.000002733 0.000001499 0.000001115 7 7 -0.000002942 0.000002238 0.000001762 8 7 0.000000648 -0.000000946 -0.000000460 9 7 0.000000288 0.000001997 0.000001414 10 6 -0.000002500 0.000002302 0.000002202 11 6 -0.000002403 0.000001242 0.000001114 12 6 -0.000001903 -0.000000105 0.000000135 13 6 0.000000095 0.000000033 -0.000000420 14 6 0.000000257 -0.000001635 -0.000001055 15 6 0.000002653 -0.000001196 -0.000001243 16 6 0.000000316 -0.000001293 -0.000001079 17 6 -0.000000182 -0.000002489 -0.000001425 18 6 0.000000217 -0.000001444 -0.000001333 19 6 -0.000000165 0.000001408 0.000000638 20 6 0.000000123 -0.000000705 -0.000000475 21 6 -0.000000667 -0.000001112 -0.000000462 22 6 -0.000000739 -0.000000346 -0.000000008 23 6 0.000000225 0.000000748 0.000000349 24 6 0.000001004 0.000001027 0.000000731 25 6 0.000000649 0.000000537 0.000000188 26 6 0.000000345 0.000000069 0.000000150 27 6 0.000000876 0.000001368 0.000000719 28 6 0.000002077 0.000001376 0.000000526 29 6 0.000000884 0.000000844 0.000000525 30 6 0.000000303 -0.000000154 -0.000000318 31 6 0.000000382 -0.000000741 -0.000000241 32 1 -0.000002943 0.000003042 0.000002470 33 1 -0.000002285 0.000000519 0.000000976 34 1 0.000000701 0.000000304 0.000000110 35 1 0.000000315 -0.000002047 -0.000001296 36 1 -0.000000807 -0.000003092 -0.000001904 37 1 -0.000001316 -0.000001921 -0.000000978 38 1 -0.000001227 -0.000000684 -0.000000228 39 1 0.000001359 0.000001988 0.000000990 40 1 0.000001322 0.000000744 0.000000270 41 1 0.000001538 0.000001775 0.000000867 42 1 0.000001379 0.000001132 0.000000415 43 1 0.000000227 -0.000000838 -0.000000604 44 1 -0.000001838 -0.000001037 -0.000000141 45 1 -0.000001577 -0.000000689 -0.000000156 46 1 0.000002602 -0.000000480 -0.000000779 47 1 0.000002671 -0.000001890 -0.000001673 48 1 0.000002575 -0.000000911 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000001356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000113 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.30D-10 DEPred=-9.56D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.46D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00316 0.00397 0.00498 0.00816 Eigenvalues --- 0.00877 0.01083 0.01291 0.01536 0.01648 Eigenvalues --- 0.01806 0.01887 0.02048 0.02064 0.02124 Eigenvalues --- 0.02133 0.02148 0.02166 0.02169 0.02187 Eigenvalues --- 0.02194 0.02203 0.02205 0.02217 0.02225 Eigenvalues --- 0.02230 0.02240 0.02244 0.02287 0.02345 Eigenvalues --- 0.02461 0.02487 0.02518 0.03175 0.04629 Eigenvalues --- 0.04760 0.04874 0.05176 0.05462 0.05581 Eigenvalues --- 0.05633 0.05950 0.06033 0.06779 0.07020 Eigenvalues --- 0.07313 0.08486 0.08497 0.09416 0.12452 Eigenvalues --- 0.15121 0.15399 0.15790 0.15897 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16008 0.16010 Eigenvalues --- 0.16034 0.16050 0.16157 0.16736 0.18382 Eigenvalues --- 0.19129 0.20155 0.20962 0.21841 0.22039 Eigenvalues --- 0.22530 0.22918 0.23305 0.23571 0.23903 Eigenvalues --- 0.24115 0.24665 0.24956 0.24965 0.24999 Eigenvalues --- 0.25099 0.25266 0.25508 0.25824 0.26650 Eigenvalues --- 0.27296 0.28534 0.29423 0.30175 0.30449 Eigenvalues --- 0.32231 0.33283 0.34403 0.34455 0.34554 Eigenvalues --- 0.34670 0.34728 0.34872 0.34958 0.35290 Eigenvalues --- 0.35360 0.35385 0.35419 0.35437 0.35456 Eigenvalues --- 0.35656 0.35901 0.35916 0.36452 0.36786 Eigenvalues --- 0.40728 0.41128 0.41695 0.42105 0.42312 Eigenvalues --- 0.42937 0.43902 0.45363 0.45980 0.46398 Eigenvalues --- 0.46724 0.46876 0.47053 0.47350 0.47370 Eigenvalues --- 0.47864 0.48128 0.49336 0.50139 0.52187 Eigenvalues --- 0.52391 0.53971 0.54227 0.56159 0.59376 Eigenvalues --- 0.63759 0.67181 1.26035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.47435485D-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= 2.38783940D-03 Quartic linear search produced a step of -0.04064. Iteration 1 RMS(Cart)= 0.00002661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 -0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 -0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 -0.00000 0.00000 0.00000 2.54115 R9 2.72585 0.00000 0.00000 -0.00000 -0.00000 2.72585 R10 2.49747 0.00000 -0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 -0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 -0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 -0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87278 -0.00000 -0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 -0.00000 -0.00000 -0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 -0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 -0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 -0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 -0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 -0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 -0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 -0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 -0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 -0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 -0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 -0.00000 0.00000 0.00000 1.91559 A4 2.11253 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25099 0.00000 -0.00000 0.00000 0.00000 2.25099 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 -0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15105 0.00000 -0.00000 0.00000 0.00000 2.15105 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 -0.00000 0.00000 0.00000 2.21178 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 -0.00000 0.00000 0.00000 1.90259 A17 1.86648 -0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 -0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 -0.00000 0.00000 1.93029 A23 1.87353 0.00000 -0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 -0.00000 0.00000 0.00000 1.91040 A25 1.90220 0.00000 -0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 -0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 -0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 -0.00000 0.00000 0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 -0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 -0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 -0.00000 0.00000 0.00000 1.89239 A39 1.98204 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.849690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984548 6.706574 2 9 0 -2.013894 10.796831 2.824178 3 9 0 2.464213 9.475786 0.054676 4 8 0 1.049268 8.394190 4.507855 5 7 0 1.082890 11.160507 5.095200 6 7 0 2.109151 10.876174 5.923542 7 7 0 2.699877 12.491272 4.453053 8 7 0 -0.529458 7.361490 6.476725 9 7 0 3.814879 4.263585 11.912364 10 6 0 3.051034 11.701037 5.500348 11 6 0 1.453045 12.115853 4.224245 12 6 0 -0.144408 10.404217 5.144756 13 6 0 -0.083986 9.167702 4.205089 14 6 0 -1.387616 8.322167 4.372809 15 6 0 -1.376696 7.099897 3.447595 16 6 0 -1.519707 7.874384 5.800292 17 6 0 -2.201395 7.296821 8.062143 18 6 0 -0.888187 7.035685 7.764754 19 6 0 3.015948 4.735886 11.210904 20 6 0 0.111698 6.450419 8.664233 21 6 0 -0.089895 6.417044 10.052486 22 6 0 0.857202 5.852458 10.892017 23 6 0 2.034400 5.315555 10.349304 24 6 0 2.251697 5.350589 8.964509 25 6 0 1.295015 5.914484 8.134182 26 6 0 0.063135 9.644429 2.769082 27 6 0 1.203942 9.323243 2.033707 28 6 0 1.350981 9.800098 0.739057 29 6 0 0.394711 10.599309 0.128560 30 6 0 -0.748828 10.926075 0.851651 31 6 0 -0.893625 10.448154 2.145104 32 1 0 4.024564 11.737382 5.970381 33 1 0 0.791143 12.502634 3.462588 34 1 0 0.849613 7.941607 5.352554 35 1 0 -2.242399 8.956954 4.125584 36 1 0 -2.739536 7.104559 8.979819 37 1 0 -0.985671 6.851637 10.484772 38 1 0 0.697417 5.831985 11.965099 39 1 0 3.163592 4.934110 8.548915 40 1 0 1.454391 5.936728 7.061491 41 1 0 1.972794 8.705778 2.481426 42 1 0 0.543988 10.955172 -0.885125 43 1 0 -1.529217 11.547654 0.425445 44 1 0 -0.975077 11.056995 4.874450 45 1 0 -0.276039 10.079114 6.177959 46 1 0 -0.498531 6.482914 3.651314 47 1 0 -2.273878 6.495028 3.601602 48 1 0 -1.346515 7.412875 2.400688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893389 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621840 4.241511 4.796115 0.000000 5 N 5.414386 3.857444 5.491195 2.828182 0.000000 6 N 5.918694 5.158668 6.044066 3.047584 1.349150 7 N 7.604271 5.267258 5.338015 4.417419 2.190419 8 N 2.553788 5.229361 7.394256 2.726774 4.352104 9 N 9.344813 12.619549 13.022907 8.918366 10.074970 10 C 7.199060 5.799394 5.911975 3.990908 2.080843 11 C 6.558824 3.964804 5.037630 3.754230 1.344717 12 C 4.052425 3.005696 5.794463 2.422956 1.442460 13 C 4.016657 2.878459 4.879975 1.405081 2.474907 14 C 2.854010 2.985707 5.900312 2.441685 3.831634 15 C 3.744824 3.802892 5.648834 2.946972 5.025208 16 C 1.735255 4.200258 7.172741 2.922367 4.250796 17 C 1.714922 6.302499 9.520257 4.940040 5.875146 18 C 2.541726 6.310525 8.754312 4.025750 5.293941 19 C 8.184066 11.505284 12.133940 7.885550 9.078233 20 C 3.979944 7.583909 9.423993 4.683243 5.988834 21 C 4.700434 8.667915 10.762694 5.995810 6.960643 22 C 6.075045 9.888379 11.539452 6.874214 7.863167 23 C 6.759568 10.151876 11.111778 6.676152 7.916718 24 C 6.290302 9.249891 9.820771 5.529115 7.077627 25 C 4.973004 7.936141 8.906644 4.399953 6.066396 26 C 5.254864 2.375945 3.627894 2.357729 2.957909 27 C 6.423562 3.626401 2.351194 2.647352 3.572525 28 C 7.602525 4.082106 1.346417 4.033787 4.571495 29 C 7.848567 3.620325 2.355970 4.946637 5.045399 30 C 6.926740 2.346904 3.614158 4.797022 4.627943 31 C 5.594083 1.355626 4.073139 3.684588 3.621757 32 H 7.994088 6.873588 6.522659 4.708323 3.122847 33 H 6.728621 3.344483 4.855392 4.247178 2.133505 34 H 4.076669 4.769137 5.747012 0.978883 3.237586 35 H 2.859034 2.265175 6.244491 3.361236 4.105283 36 H 2.451017 7.214662 10.599995 6.001388 6.793520 37 H 4.426875 8.677931 11.294900 6.499538 7.203665 38 H 6.776608 10.749760 12.580025 7.892984 8.702715 39 H 7.115645 9.692805 9.657538 5.724743 7.417916 40 H 4.911217 7.321504 7.914551 3.567114 5.593941 41 H 6.561621 4.514828 2.592975 2.248644 3.694515 42 H 8.887388 4.508521 2.599821 5.991507 6.008067 43 H 7.368714 2.559798 4.514154 5.767060 5.364662 44 H 4.108315 2.313102 6.128552 3.364951 2.072360 45 H 3.472966 3.844880 6.735546 2.717473 2.046574 46 H 4.221824 4.646543 5.538135 2.604289 5.144470 47 H 3.518536 4.379211 6.626847 3.933372 5.938470 48 H 4.646099 3.475039 4.927578 3.338100 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262706 0.000000 8 N 4.429591 6.390502 0.000000 9 N 9.083052 11.161513 7.616853 0.000000 10 C 1.321603 1.358164 5.710070 9.849522 0.000000 11 C 2.203382 1.322076 5.622095 11.240265 2.086644 12 C 2.430593 3.595026 3.343739 9.959108 3.466848 13 C 3.268303 4.342522 2.936184 9.932451 4.233654 14 C 4.599468 5.839133 2.466941 10.019128 5.691196 15 C 5.704534 6.833470 3.156243 10.327121 6.707389 16 C 4.711109 6.398094 1.304307 8.879927 5.968661 17 C 5.997182 8.001895 2.305017 7.760172 7.317644 18 C 5.208018 7.321543 1.376174 6.856095 6.512334 19 C 8.153626 10.291476 6.471179 1.163359 9.006942 20 C 5.575707 7.805422 2.454857 5.389448 6.798444 21 C 6.462803 8.719675 3.724415 4.831541 7.649050 22 C 7.175712 9.430247 4.867731 3.509057 8.251598 23 C 7.107280 9.311259 5.075045 2.592278 8.082097 24 C 6.308716 8.458337 4.238823 3.509268 7.277880 25 C 5.492551 7.666713 2.858267 4.832167 6.595822 26 C 3.956514 4.229975 4.394268 11.252941 4.540594 27 C 4.285069 4.257636 5.156895 11.401973 4.591651 28 C 5.348985 4.780764 6.511811 12.710883 5.401263 29 C 6.049609 5.253052 7.185872 13.809308 6.093108 30 C 5.821908 5.226232 6.663021 13.695093 6.053916 31 C 4.845251 4.734365 5.331328 12.482719 5.328012 32 H 2.100638 2.150681 6.335925 9.550329 1.081672 33 H 3.230915 2.150445 6.104127 12.182923 3.146765 34 H 3.244094 4.993198 1.871399 8.084043 4.359060 35 H 5.084491 6.084795 3.317761 10.924847 6.118856 36 H 6.861172 8.893566 3.349020 7.722131 8.170987 37 H 6.824928 9.042698 4.066020 5.637492 8.040904 38 H 7.996077 10.236542 5.828109 3.490162 9.043135 39 H 6.581227 8.608241 4.881061 3.490927 7.422784 40 H 5.110946 7.163605 2.511484 5.648210 6.181722 41 H 4.071532 4.329657 4.902121 10.586262 4.387262 42 H 6.986696 5.958490 8.262183 14.807153 6.900425 43 H 6.627041 5.915849 7.425730 14.613908 6.837899 44 H 3.262784 3.967369 4.052483 10.891572 4.125059 45 H 2.527679 4.201176 2.745718 9.134516 3.762871 46 H 5.591400 6.853683 2.959020 9.579972 6.576256 47 H 6.617914 7.836974 3.472764 10.541398 7.685210 48 H 6.028812 6.809964 4.157439 11.270758 6.880019 11 12 13 14 15 11 C 0.000000 12 C 2.515729 0.000000 13 C 3.324819 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811233 3.913747 2.553569 1.532998 0.000000 16 C 5.413985 2.953173 2.505722 1.501887 2.481021 17 C 7.162923 4.732679 4.781264 3.914685 4.691797 18 C 6.620021 4.331813 4.226517 3.661933 4.345184 19 C 10.282023 8.883467 8.850539 8.888889 9.227830 20 C 7.321874 5.299512 5.225503 4.916066 5.463556 21 C 8.296113 6.323475 6.462059 6.129626 6.763633 22 C 9.167569 7.399509 7.522744 7.323848 7.871838 23 C 9.170516 7.597960 7.554996 7.514546 7.902723 24 C 8.299202 6.772813 6.532828 6.569519 6.830934 25 C 7.332773 5.582679 5.284207 5.209738 5.523345 26 C 3.187050 2.502835 1.520207 2.534757 3.001355 27 C 3.557975 3.558818 2.529398 3.631766 3.688094 28 C 4.185651 4.691623 3.804265 4.784176 4.697603 29 C 4.493842 5.048855 4.347038 5.135729 5.138070 30 C 4.199786 4.366739 3.844404 4.425714 4.666131 31 C 3.551183 3.092114 2.557071 3.118737 3.625006 32 H 3.131285 4.454135 5.157489 6.596031 7.552769 33 H 1.080664 2.847507 3.526887 4.801229 5.821453 34 H 4.365953 2.663777 1.921352 2.471825 3.048573 35 H 4.862579 2.744968 2.170135 1.093037 2.158187 36 H 8.081231 5.685960 5.840082 4.953262 5.697619 37 H 8.535426 6.468718 6.753637 6.299215 7.052403 38 H 9.998940 8.254154 8.482650 8.257799 8.857619 39 H 8.556061 7.242460 6.880326 7.045018 7.164378 40 H 6.799379 5.117469 4.578736 4.582175 4.735848 41 H 3.864734 3.802706 2.723001 3.875157 3.838153 42 H 5.317821 6.094005 5.431360 6.189481 6.109388 43 H 4.862881 5.049459 4.694526 5.099559 5.379516 44 H 2.727586 1.090503 2.193517 2.810893 4.225617 45 H 3.309839 1.091113 2.181690 2.753368 4.188325 46 H 5.988898 4.210984 2.772472 2.166535 1.092402 47 H 6.772836 4.711446 3.507565 2.172247 1.092941 48 H 5.768960 4.233568 2.815895 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610125 5.692741 0.000000 20 C 3.590448 2.535607 1.466754 4.226089 0.000000 21 C 4.716923 3.032146 2.500741 3.716784 1.403211 22 C 5.971897 4.410146 3.771761 2.451247 2.424120 23 C 6.314491 5.205620 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850543 6.217383 5.715531 10.201827 6.704988 27 C 4.868739 7.214205 6.515737 10.418645 7.308214 28 C 6.129055 8.515477 7.875040 11.750657 8.692789 29 C 6.577139 8.977078 8.523890 12.808941 9.494793 30 C 5.864820 8.201989 7.933823 12.641444 9.044802 31 C 4.514052 6.830264 6.574606 11.406292 7.713080 32 H 6.759485 7.928217 7.032841 8.803485 7.107696 33 H 5.676758 7.563840 7.156557 11.194130 8.009248 34 H 2.412192 4.131134 3.107950 7.020678 3.706127 35 H 2.121058 4.272496 4.332289 9.781074 5.694193 36 H 3.491419 1.081060 2.215540 6.611653 2.942283 37 H 4.824475 2.746872 2.727980 4.584390 2.163228 38 H 6.862353 5.077590 4.648219 2.673169 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767014 4.026900 2.681410 4.593269 2.153018 41 H 4.889136 7.110092 6.236023 9.646347 6.839403 42 H 7.644925 10.048594 9.603848 13.824038 10.567398 43 H 6.510144 8.765874 8.639111 13.541966 9.826089 44 H 3.358990 5.079779 4.953013 9.799764 6.063339 45 H 2.559332 3.872764 3.486417 8.044738 4.415804 46 H 2.756283 4.797665 4.168666 8.517692 5.050029 47 H 2.702894 4.532609 4.420892 9.432832 5.596713 48 H 3.435155 5.726810 5.396808 10.189076 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967899 8.999537 8.949011 7.849216 6.649385 27 C 8.626751 9.520307 9.268245 8.057034 6.988829 28 C 10.013048 10.904599 10.627089 9.395077 8.353981 29 C 10.780098 11.772787 11.621972 10.443728 9.319234 30 C 10.267469 11.363533 11.376717 10.291145 9.073511 31 C 8.911932 10.034655 10.110677 9.076481 7.823897 32 H 7.867551 8.299821 8.023440 7.273169 6.785176 33 H 9.013179 9.971239 10.031283 9.140903 8.092057 34 H 5.029546 5.920325 5.767787 4.661055 3.470600 35 H 6.797985 8.064121 8.383644 7.524492 6.151324 36 H 2.940049 4.261546 5.278872 5.290468 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413639 2.159161 1.085231 2.150515 40 H 3.400232 3.877715 3.395877 2.144933 1.084694 41 H 8.173980 8.951203 8.567433 7.305166 6.340691 42 H 11.858657 12.838881 12.658554 11.460494 10.359559 43 H 11.003396 12.152340 12.248322 11.207789 9.956581 44 H 7.008906 8.164286 8.484993 7.726819 6.498045 45 H 5.334545 6.432045 6.740159 6.042621 4.862012 46 H 6.414540 7.393461 7.255448 6.089003 4.861689 47 H 6.811004 7.960321 8.092212 7.109947 5.798130 48 H 7.817978 8.910328 8.888747 7.764271 6.488128 26 27 28 29 30 26 C 0.000000 27 C 1.394768 0.000000 28 C 2.409103 1.387490 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382776 2.726756 2.397730 1.386505 32 H 5.506514 5.411227 6.186103 6.971220 7.045913 33 H 3.029899 3.510076 3.877466 3.859475 3.416730 34 H 3.192567 3.612370 4.998971 5.878812 5.632068 35 H 2.761920 4.048134 5.009175 5.062399 4.102051 36 H 7.271806 8.289877 9.586887 10.019061 9.199675 37 H 8.272337 9.073244 10.446641 11.099623 10.462034 38 H 9.975158 10.539355 11.924642 12.764117 12.310569 39 H 8.075048 8.096459 9.378553 10.519675 10.509926 40 H 5.840155 6.067110 7.410093 8.421883 8.264978 41 H 2.147233 1.082981 2.149427 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165320 43 H 3.413280 3.873586 3.383466 2.165410 1.084905 44 H 2.739672 3.977920 4.908341 4.960773 4.031282 45 H 3.453178 4.465032 5.683898 6.108661 5.413911 46 H 3.330012 3.685450 4.785984 5.491119 5.257608 47 H 4.009170 4.748929 5.679547 6.002376 5.433432 48 H 2.665082 3.207650 3.966905 4.283434 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362659 0.000000 33 H 2.965652 4.162889 0.000000 34 H 4.428250 4.986976 4.937444 0.000000 35 H 2.822263 7.099921 4.713150 3.478064 0.000000 36 H 7.829454 8.733432 8.487918 5.171044 5.219398 37 H 9.082591 8.327827 9.187051 5.558414 6.815497 38 H 10.966893 9.048772 10.807360 6.942580 8.936776 39 H 9.374139 7.326297 9.422409 4.961477 8.060637 40 H 7.073684 6.437694 7.516856 2.702917 5.604246 41 H 3.371253 5.056994 4.095741 3.176298 4.531468 42 H 3.392062 7.728145 4.621507 6.934235 6.071575 43 H 2.137780 7.850273 3.939581 6.552771 4.572896 44 H 2.797615 5.163372 2.683796 3.641939 2.564581 45 H 4.096525 4.613906 3.792831 2.552905 3.055824 46 H 4.260035 7.310670 6.159213 2.615243 3.063802 47 H 4.433249 8.530168 6.745740 3.861946 2.517266 48 H 3.079506 7.764829 5.621643 3.716995 2.482348 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726943 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185296 8.731776 9.991263 7.242782 5.377116 42 H 11.087194 12.184146 13.834697 11.494199 9.442580 43 H 9.715106 11.114768 13.068680 11.478335 9.188118 44 H 5.965662 7.011481 8.965226 8.253484 6.074751 45 H 4.771501 5.428520 7.244082 6.627485 4.575410 46 H 5.813906 6.860715 8.424549 6.308441 3.967559 47 H 5.432641 7.011753 8.900354 7.515214 5.116886 48 H 6.732052 8.111572 9.907312 8.017857 5.634462 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523253 0.000000 44 H 4.465953 5.957401 4.510151 0.000000 45 H 4.539566 7.164291 6.067823 1.773145 0.000000 46 H 3.523807 6.455015 6.092629 4.758715 4.400692 47 H 4.916954 6.925602 6.014277 4.911066 4.845065 48 H 3.563136 5.188298 4.585997 4.420076 4.745791 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326973 0.0737464 0.0661745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8566281557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8022208753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000042 -0.000005 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 720. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1104 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2580 479. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 -0.000003037 -0.000001935 2 9 -0.000000256 -0.000001655 -0.000001012 3 9 0.000002251 0.000002617 0.000001185 4 8 0.000000826 0.000000778 0.000000195 5 7 -0.000001979 0.000000957 0.000000781 6 7 -0.000002121 0.000001641 0.000001081 7 7 -0.000002349 0.000002181 0.000001987 8 7 0.000000022 -0.000000727 -0.000000757 9 7 0.000000009 0.000002131 0.000001122 10 6 -0.000002784 0.000002223 0.000002119 11 6 -0.000002551 0.000000842 0.000001384 12 6 -0.000001827 -0.000000921 -0.000000164 13 6 -0.000000007 0.000000561 -0.000000716 14 6 0.000000597 -0.000001574 -0.000000794 15 6 0.000002565 -0.000000820 -0.000000842 16 6 0.000000576 -0.000001910 -0.000001252 17 6 -0.000000562 -0.000002423 -0.000001581 18 6 0.000000190 -0.000001454 -0.000000933 19 6 0.000000355 0.000001208 0.000001134 20 6 0.000000150 -0.000000670 -0.000000281 21 6 -0.000000779 -0.000001087 -0.000000763 22 6 -0.000000240 -0.000000493 -0.000000209 23 6 -0.000000280 0.000000925 0.000000364 24 6 0.000000840 0.000001025 0.000000754 25 6 0.000000675 0.000000545 0.000000227 26 6 0.000000315 0.000000029 0.000000329 27 6 0.000001338 0.000001300 0.000000455 28 6 0.000001248 0.000001481 0.000001119 29 6 0.000001173 0.000000902 0.000000214 30 6 0.000000579 -0.000000238 -0.000000350 31 6 -0.000000224 -0.000000540 -0.000000035 32 1 -0.000003004 0.000003159 0.000002411 33 1 -0.000002424 0.000000729 0.000000713 34 1 0.000000634 0.000000078 0.000000611 35 1 0.000000287 -0.000001920 -0.000001360 36 1 -0.000000612 -0.000003108 -0.000001899 37 1 -0.000001275 -0.000001857 -0.000000954 38 1 -0.000001182 -0.000000644 -0.000000235 39 1 0.000001319 0.000001945 0.000001036 40 1 0.000001274 0.000000697 0.000000166 41 1 0.000001466 0.000001814 0.000000845 42 1 0.000001311 0.000001125 0.000000509 43 1 0.000000166 -0.000000843 -0.000000597 44 1 -0.000001908 -0.000000922 -0.000000449 45 1 -0.000001547 -0.000000557 -0.000000042 46 1 0.000002616 -0.000000482 -0.000000790 47 1 0.000002606 -0.000002056 -0.000001736 48 1 0.000002580 -0.000000953 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003159 RMS 0.000001358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000113 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= 4.55D-13 DEPred=-2.85D-11 R=-1.60D-02 Trust test=-1.60D-02 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00316 0.00370 0.00468 0.00769 Eigenvalues --- 0.00881 0.01039 0.01360 0.01523 0.01650 Eigenvalues --- 0.01806 0.01889 0.02053 0.02064 0.02125 Eigenvalues --- 0.02133 0.02149 0.02168 0.02177 0.02181 Eigenvalues --- 0.02194 0.02203 0.02208 0.02217 0.02225 Eigenvalues --- 0.02230 0.02240 0.02245 0.02282 0.02340 Eigenvalues --- 0.02475 0.02484 0.02537 0.03175 0.04635 Eigenvalues --- 0.04753 0.04900 0.05195 0.05468 0.05556 Eigenvalues --- 0.05634 0.05981 0.06036 0.06719 0.07004 Eigenvalues --- 0.07214 0.08417 0.08499 0.09436 0.12518 Eigenvalues --- 0.14734 0.15521 0.15810 0.15907 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16009 0.16011 Eigenvalues --- 0.16041 0.16059 0.16140 0.16707 0.18400 Eigenvalues --- 0.19117 0.20510 0.20716 0.22034 0.22145 Eigenvalues --- 0.22629 0.22920 0.23317 0.23534 0.23893 Eigenvalues --- 0.24149 0.24698 0.24906 0.24961 0.25000 Eigenvalues --- 0.25136 0.25257 0.25555 0.25817 0.26651 Eigenvalues --- 0.27259 0.28638 0.29472 0.30122 0.30448 Eigenvalues --- 0.32302 0.33349 0.34432 0.34457 0.34573 Eigenvalues --- 0.34690 0.34778 0.34891 0.34965 0.35292 Eigenvalues --- 0.35361 0.35387 0.35425 0.35444 0.35469 Eigenvalues --- 0.35648 0.35901 0.35942 0.36448 0.36774 Eigenvalues --- 0.41060 0.41112 0.41715 0.41921 0.42305 Eigenvalues --- 0.42969 0.43688 0.45366 0.46194 0.46461 Eigenvalues --- 0.46765 0.46914 0.47112 0.47304 0.47430 Eigenvalues --- 0.47850 0.48185 0.49718 0.50804 0.52131 Eigenvalues --- 0.52543 0.54143 0.54355 0.56485 0.59451 Eigenvalues --- 0.64103 0.67362 1.26317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.03599112D-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= 2.23897523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72585 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25099 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 -0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89455 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 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0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.254314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984548 6.706571 2 9 0 -2.013899 10.796823 2.824174 3 9 0 2.464222 9.475802 0.054683 4 8 0 1.049264 8.394186 4.507853 5 7 0 1.082883 11.160498 5.095210 6 7 0 2.109135 10.876163 5.923563 7 7 0 2.699881 12.491260 4.453080 8 7 0 -0.529461 7.361482 6.476717 9 7 0 3.814892 4.263602 11.912357 10 6 0 3.051024 11.701025 5.500380 11 6 0 1.453050 12.115844 4.224259 12 6 0 -0.144417 10.404211 5.144753 13 6 0 -0.083990 9.167697 4.205086 14 6 0 -1.387620 8.322160 4.372803 15 6 0 -1.376699 7.099893 3.447587 16 6 0 -1.519711 7.874376 5.800285 17 6 0 -2.201393 7.296825 8.062141 18 6 0 -0.888187 7.035685 7.764749 19 6 0 3.015958 4.735898 11.210898 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089877 6.417075 10.052484 22 6 0 0.857223 5.852494 10.892015 23 6 0 2.034407 5.315564 10.349298 24 6 0 2.251688 5.350567 8.964500 25 6 0 1.295004 5.914460 8.134173 26 6 0 0.063133 9.644427 2.769080 27 6 0 1.203944 9.323247 2.033708 28 6 0 1.350986 9.800107 0.739061 29 6 0 0.394717 10.599318 0.128563 30 6 0 -0.748827 10.926078 0.851651 31 6 0 -0.893627 10.448152 2.145102 32 1 0 4.024549 11.737369 5.970423 33 1 0 0.791157 12.502626 3.462594 34 1 0 0.849609 7.941601 5.352552 35 1 0 -2.242404 8.956948 4.125578 36 1 0 -2.739530 7.104569 8.979821 37 1 0 -0.985642 6.851690 10.484772 38 1 0 0.697451 5.832045 11.965099 39 1 0 3.163571 4.934067 8.548903 40 1 0 1.454366 5.936682 7.061480 41 1 0 1.972797 8.705783 2.481428 42 1 0 0.543995 10.955185 -0.885120 43 1 0 -1.529215 11.547656 0.425444 44 1 0 -0.975083 11.056992 4.874439 45 1 0 -0.276058 10.079109 6.177955 46 1 0 -0.498536 6.482908 3.651307 47 1 0 -2.273883 6.495024 3.601590 48 1 0 -1.346515 7.412873 2.400681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414373 3.857451 5.491194 2.828180 0.000000 6 N 5.918673 5.158674 6.044075 3.047585 1.349151 7 N 7.604259 5.267274 5.338016 4.417415 2.190420 8 N 2.553787 5.229359 7.394255 2.726771 4.352096 9 N 9.344813 12.619543 13.022894 8.918358 10.074946 10 C 7.199040 5.799406 5.911985 3.990906 2.080843 11 C 6.558816 3.964819 5.037623 3.754225 1.344717 12 C 4.052415 3.005694 5.794459 2.422957 1.442460 13 C 4.016653 2.878458 4.879975 1.405081 2.474908 14 C 2.854010 2.985705 5.900316 2.441686 3.831635 15 C 3.744829 3.802889 5.648842 2.946974 5.025209 16 C 1.735255 4.200257 7.172742 2.922365 4.250792 17 C 1.714922 6.302495 9.520256 4.940034 5.875127 18 C 2.541726 6.310521 8.754309 4.025744 5.293925 19 C 8.184067 11.505278 12.133929 7.885542 9.078210 20 C 3.979944 7.583905 9.423988 4.683236 5.988815 21 C 4.700435 8.667902 10.762679 5.995794 6.960603 22 C 6.075047 9.888367 11.539436 6.874198 7.863128 23 C 6.759568 10.151871 11.111769 6.676144 7.916697 24 C 6.290301 9.249895 9.820773 5.529118 7.077627 25 C 4.973003 7.936146 8.906649 4.399958 6.066400 26 C 5.254862 2.375945 3.627894 2.357729 2.957913 27 C 6.423562 3.626400 2.351194 2.647352 3.572526 28 C 7.602525 4.082106 1.346418 4.033787 4.571496 29 C 7.848568 3.620325 2.355970 4.946637 5.045402 30 C 6.926739 2.346904 3.614158 4.797022 4.627948 31 C 5.594081 1.355625 4.073139 3.684588 3.621763 32 H 7.994065 6.873600 6.522675 4.708323 3.122847 33 H 6.728620 3.344501 4.855375 4.247171 2.133505 34 H 4.076666 4.769137 5.747013 0.978883 3.237583 35 H 2.859033 2.265173 6.244495 3.361237 4.105284 36 H 2.451018 7.214657 10.599993 6.001381 6.793497 37 H 4.426877 8.677912 11.294878 6.499515 7.203610 38 H 6.776610 10.749743 12.580002 7.892963 8.702664 39 H 7.115643 9.692814 9.657547 5.724754 7.417931 40 H 4.911214 7.321517 7.914568 3.567134 5.593968 41 H 6.561620 4.514828 2.592975 2.248645 3.694514 42 H 8.887389 4.508521 2.599822 5.991508 6.008069 43 H 7.368714 2.559799 4.514153 5.767061 5.364668 44 H 4.108314 2.313097 6.128542 3.364951 2.072360 45 H 3.472948 3.844874 6.735545 2.717478 2.046573 46 H 4.221827 4.646541 5.538146 2.604293 5.144472 47 H 3.518545 4.379206 6.626856 3.933374 5.938470 48 H 4.646104 3.475035 4.927586 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429577 6.390491 0.000000 9 N 9.083019 11.161470 7.616853 0.000000 10 C 1.321603 1.358164 5.710056 9.849477 0.000000 11 C 2.203381 1.322076 5.622088 11.240234 2.086644 12 C 2.430593 3.595027 3.343738 9.959100 3.466849 13 C 3.268305 4.342523 2.936183 9.932445 4.233656 14 C 4.599466 5.839136 2.466941 10.019127 5.691196 15 C 5.704534 6.833474 3.156243 10.327124 6.707392 16 C 4.711099 6.398089 1.304307 8.879927 5.968652 17 C 5.997152 8.001872 2.305017 7.760173 7.317613 18 C 5.207992 7.321522 1.376173 6.856095 6.512307 19 C 8.153594 10.291435 6.471179 1.163359 9.006899 20 C 5.575678 7.805394 2.454857 5.389448 6.798411 21 C 6.462748 8.719621 3.724412 4.831541 7.648989 22 C 7.175657 9.430190 4.867730 3.509057 8.251533 23 C 7.107249 9.311222 5.075045 2.592278 8.082055 24 C 6.308711 8.458326 4.238825 3.509268 7.277869 25 C 5.492550 7.666709 2.858270 4.832167 6.595817 26 C 3.956522 4.229984 4.394267 11.252932 4.540605 27 C 4.285078 4.257640 5.156893 11.401963 4.591661 28 C 5.348994 4.780770 6.511810 12.710871 5.401275 29 C 6.049620 5.253064 7.185872 13.809298 6.093123 30 C 5.821918 5.226248 6.663020 13.695084 6.053932 31 C 4.845259 4.734380 5.331326 12.482711 5.328025 32 H 2.100639 2.150681 6.335908 9.550274 1.081672 33 H 3.230915 2.150446 6.104124 12.182896 3.146765 34 H 3.244090 4.993191 1.871395 8.084035 4.359054 35 H 5.084489 6.084801 3.317761 10.924846 6.118857 36 H 6.861136 8.893538 3.349020 7.722131 8.170950 37 H 6.824856 9.042628 4.066016 5.637493 8.040825 38 H 7.996009 10.236469 5.828107 3.490162 9.043054 39 H 6.581243 8.608249 4.881064 3.490926 7.422795 40 H 5.110974 7.163627 2.511489 5.648211 6.181747 41 H 4.071540 4.329654 4.902120 10.586251 4.387268 42 H 6.986706 5.958502 8.262182 14.807142 6.900440 43 H 6.627051 5.915868 7.425730 14.613900 6.837915 44 H 3.262784 3.967370 4.052489 10.891569 4.125059 45 H 2.527678 4.201176 2.745718 9.134515 3.762870 46 H 5.591403 6.853686 2.959019 9.579975 6.576260 47 H 6.617914 7.836977 3.472768 10.541407 7.685211 48 H 6.028814 6.809970 4.157438 11.270759 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324820 1.554218 0.000000 14 C 4.741677 2.544877 1.562854 0.000000 15 C 5.811235 3.913746 2.553569 1.532997 0.000000 16 C 5.413983 2.953171 2.505721 1.501887 2.481021 17 C 7.162906 4.732668 4.781258 3.914685 4.691803 18 C 6.620006 4.331806 4.226513 3.661933 4.345188 19 C 10.281994 8.883460 8.850533 8.888888 9.227833 20 C 7.321854 5.299505 5.225498 4.916065 5.463560 21 C 8.296071 6.323452 6.462045 6.129622 6.763640 22 C 9.167526 7.399488 7.522731 7.323845 7.871844 23 C 9.170490 7.597953 7.554990 7.514545 7.902726 24 C 8.299197 6.772821 6.532833 6.569522 6.830934 25 C 7.332773 5.582690 5.284213 5.209741 5.523345 26 C 3.187055 2.502833 1.520207 2.534758 3.001356 27 C 3.557972 3.558815 2.529398 3.631769 3.688099 28 C 4.185649 4.691620 3.804264 4.784179 4.697609 29 C 4.493845 5.048851 4.347038 5.135732 5.138074 30 C 4.199796 4.366736 3.844403 4.425715 4.666133 31 C 3.551194 3.092111 2.557070 3.118737 3.625005 32 H 3.131285 4.454136 5.157492 6.596031 7.552772 33 H 1.080664 2.847508 3.526886 4.801233 5.821456 34 H 4.365947 2.663779 1.921353 2.471827 3.048575 35 H 4.862585 2.744965 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953262 5.697626 37 H 8.535371 6.468683 6.753616 6.299209 7.052411 38 H 9.998884 8.254124 8.482632 8.257794 8.857627 39 H 8.556071 7.242479 6.880337 7.045022 7.164376 40 H 6.799402 5.117497 4.578754 4.582181 4.735843 41 H 3.864727 3.802704 2.723001 3.875160 3.838159 42 H 5.317824 6.094001 5.431360 6.189483 6.109394 43 H 4.862894 5.049456 4.694525 5.099560 5.379517 44 H 2.727587 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753365 4.188323 46 H 5.988900 4.210986 2.772474 2.166535 1.092402 47 H 6.772839 4.711446 3.507566 2.172247 1.092942 48 H 5.768963 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610126 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314491 5.205620 4.263832 1.428919 2.797170 24 C 5.532207 4.942884 3.760031 2.451169 2.424745 25 C 4.148605 3.760440 2.481923 3.717113 1.403004 26 C 3.850543 6.217379 5.715527 10.201820 6.704983 27 C 4.868740 7.214202 6.515734 10.418636 7.308209 28 C 6.129056 8.515475 7.875037 11.750647 8.692784 29 C 6.577140 8.977076 8.523888 12.808932 9.494789 30 C 5.864821 8.201987 7.933820 12.641437 9.044798 31 C 4.514052 6.830261 6.574602 11.406286 7.713076 32 H 6.759474 7.928182 7.032810 8.803433 7.107657 33 H 5.676760 7.563831 7.156548 11.194106 8.009234 34 H 2.412190 4.131128 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824472 2.746878 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175229 5.882381 4.631246 2.673440 3.409772 40 H 3.767016 4.026896 2.681409 4.593269 2.153018 41 H 4.889137 7.110090 6.236020 9.646337 6.839397 42 H 7.644927 10.048593 9.603846 13.824029 10.567394 43 H 6.510145 8.765872 8.639109 13.541959 9.826086 44 H 3.358996 5.079777 4.953014 9.799762 6.063339 45 H 2.559327 3.872747 3.486409 8.044736 4.415799 46 H 2.756282 4.797670 4.168668 8.517695 5.050032 47 H 2.702896 4.532622 4.420901 9.432842 5.596722 48 H 3.435155 5.726815 5.396810 10.189077 6.502671 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849219 6.649390 27 C 8.626736 9.520291 9.268237 8.057036 6.988834 28 C 10.013033 10.904583 10.627080 9.395079 8.353985 29 C 10.780083 11.772772 11.621965 10.443731 9.319239 30 C 10.267456 11.363519 11.376711 10.291148 9.073516 31 C 8.911918 10.034642 10.110671 9.076484 7.823902 32 H 7.867480 8.299745 8.023390 7.273154 6.785168 33 H 9.013145 9.971204 10.031262 9.140900 8.092060 34 H 5.029530 5.920311 5.767780 4.661057 3.470604 35 H 6.797981 8.064117 8.383643 7.524494 6.151327 36 H 2.940054 4.261550 5.278871 5.290464 4.290564 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877715 3.395877 2.144933 1.084694 41 H 8.173965 8.951187 8.567424 7.305168 6.340696 42 H 11.858643 12.838866 12.658546 11.460496 10.359564 43 H 11.003384 12.152327 12.248316 11.207793 9.956586 44 H 7.008892 8.164273 8.484992 7.726832 6.498060 45 H 5.334522 6.432026 6.740156 6.042635 4.862029 46 H 6.414546 7.393467 7.255451 6.089002 4.861688 47 H 6.811020 7.960337 8.092221 7.109949 5.798131 48 H 7.817982 8.910331 8.888748 7.764270 6.488127 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506526 5.411241 6.186119 6.971240 7.045931 33 H 3.029899 3.510065 3.877454 3.859471 3.416735 34 H 3.192568 3.612371 4.998972 5.878813 5.632070 35 H 2.761922 4.048137 5.009178 5.062402 4.102054 36 H 7.271802 8.289874 9.586885 10.019059 9.199672 37 H 8.272316 9.073222 10.446620 11.099602 10.462014 38 H 9.975139 10.539334 11.924620 12.764096 12.310549 39 H 8.075058 8.096469 9.378563 10.519684 10.509935 40 H 5.840171 6.067127 7.410109 8.421898 8.264993 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960762 4.031272 45 H 3.453177 4.465033 5.683897 6.108658 5.413906 46 H 3.330015 3.685457 4.785992 5.491125 5.257612 47 H 4.009170 4.748934 5.679552 6.002380 5.433433 48 H 2.665081 3.207654 3.966911 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362674 0.000000 33 H 2.965661 4.162889 0.000000 34 H 4.428251 4.986970 4.937439 0.000000 35 H 2.822264 7.099922 4.713159 3.478065 0.000000 36 H 7.829450 8.733389 8.487906 5.171037 5.219398 37 H 9.082571 8.327738 9.187005 5.558393 6.815490 38 H 10.966874 9.048678 10.807313 6.942562 8.936770 39 H 9.374148 7.326306 9.422418 4.961486 8.060641 40 H 7.073698 6.437718 7.516877 2.702937 5.604252 41 H 3.371253 5.057005 4.095726 3.176300 4.531471 42 H 3.392062 7.728165 4.621502 6.934236 6.071578 43 H 2.137780 7.850292 3.939591 6.552772 4.572898 44 H 2.797607 5.163372 2.683797 3.641943 2.564582 45 H 4.096521 4.613905 3.792831 2.552912 3.055816 46 H 4.260037 7.310675 6.159215 2.615246 3.063802 47 H 4.433247 8.530170 6.745744 3.861949 2.517265 48 H 3.079505 7.764835 5.621645 3.716995 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304235 4.963954 4.307959 0.000000 40 H 4.757390 4.302303 4.962797 2.477710 0.000000 41 H 8.185293 8.731755 9.991242 7.242793 5.377134 42 H 11.087192 12.184125 13.834675 11.494208 9.442595 43 H 9.715104 11.114749 13.068661 11.478344 9.188131 44 H 5.965658 7.011455 8.965205 8.253505 6.074779 45 H 4.771481 5.428482 7.244054 6.627511 4.575444 46 H 5.813912 6.860723 8.424556 6.308437 3.967552 47 H 5.432655 7.011774 8.900374 7.515211 5.116877 48 H 6.732059 8.111577 9.907316 8.017855 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510141 0.000000 45 H 4.539569 7.164288 6.067818 1.773145 0.000000 46 H 3.523816 6.455021 6.092632 4.758718 4.400694 47 H 4.916960 6.925607 6.014276 4.911067 4.845062 48 H 3.563140 5.188304 4.585997 4.420073 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573144829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029071973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000026 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1394 610. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000162 -0.000003023 -0.000001859 2 9 -0.000000454 -0.000001600 -0.000001020 3 9 0.000002149 0.000002607 0.000001257 4 8 0.000000712 0.000000861 0.000000224 5 7 -0.000001874 0.000000940 0.000000571 6 7 -0.000002220 0.000001430 0.000001472 7 7 -0.000002948 0.000002202 0.000001849 8 7 0.000000378 -0.000000970 -0.000000674 9 7 0.000000053 0.000002047 0.000001180 10 6 -0.000002724 0.000002171 0.000001992 11 6 -0.000002464 0.000001044 0.000001114 12 6 -0.000001596 -0.000000513 -0.000000001 13 6 0.000000134 0.000000030 -0.000000253 14 6 0.000000723 -0.000001526 -0.000000933 15 6 0.000002393 -0.000000990 -0.000001040 16 6 0.000000375 -0.000001596 -0.000001050 17 6 -0.000000433 -0.000002496 -0.000001566 18 6 0.000000129 -0.000001356 -0.000000870 19 6 0.000000261 0.000001351 0.000001022 20 6 0.000000069 -0.000000695 -0.000000427 21 6 -0.000000718 -0.000000993 -0.000000655 22 6 -0.000000625 -0.000000411 -0.000000156 23 6 0.000000034 0.000000742 0.000000394 24 6 0.000000813 0.000001146 0.000000608 25 6 0.000000668 0.000000460 0.000000146 26 6 0.000000518 0.000000104 0.000000101 27 6 0.000001214 0.000001241 0.000000578 28 6 0.000001385 0.000001542 0.000000850 29 6 0.000001150 0.000000858 0.000000302 30 6 0.000000469 -0.000000250 -0.000000204 31 6 0.000000013 -0.000000512 -0.000000348 32 1 -0.000002970 0.000003074 0.000002464 33 1 -0.000002254 0.000000647 0.000000871 34 1 0.000000523 0.000000329 0.000000282 35 1 0.000000325 -0.000002009 -0.000001330 36 1 -0.000000714 -0.000003150 -0.000001856 37 1 -0.000001312 -0.000001893 -0.000000951 38 1 -0.000001232 -0.000000666 -0.000000189 39 1 0.000001374 0.000001956 0.000000997 40 1 0.000001336 0.000000738 0.000000205 41 1 0.000001453 0.000001825 0.000000906 42 1 0.000001346 0.000001118 0.000000481 43 1 0.000000154 -0.000000840 -0.000000573 44 1 -0.000001839 -0.000000978 -0.000000292 45 1 -0.000001604 -0.000000612 -0.000000069 46 1 0.000002691 -0.000000442 -0.000000757 47 1 0.000002702 -0.000001969 -0.000001713 48 1 0.000002600 -0.000000974 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000046 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= -9.09D-13 DEPred=-1.25D-11 R= 7.25D-02 Trust test= 7.25D-02 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00314 0.00352 0.00433 0.00781 Eigenvalues --- 0.00881 0.01029 0.01330 0.01546 0.01649 Eigenvalues --- 0.01806 0.01888 0.02051 0.02064 0.02125 Eigenvalues --- 0.02135 0.02148 0.02168 0.02175 0.02184 Eigenvalues --- 0.02194 0.02203 0.02207 0.02217 0.02225 Eigenvalues --- 0.02230 0.02241 0.02245 0.02284 0.02339 Eigenvalues --- 0.02474 0.02487 0.02532 0.03179 0.04641 Eigenvalues --- 0.04748 0.04893 0.05183 0.05480 0.05550 Eigenvalues --- 0.05634 0.05965 0.06035 0.06727 0.07042 Eigenvalues --- 0.07279 0.08469 0.08503 0.09448 0.12520 Eigenvalues --- 0.14898 0.15526 0.15793 0.15903 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16008 0.16012 Eigenvalues --- 0.16038 0.16060 0.16152 0.16731 0.18398 Eigenvalues --- 0.19160 0.20310 0.20824 0.22022 0.22064 Eigenvalues --- 0.22549 0.22925 0.23323 0.23600 0.23893 Eigenvalues --- 0.24138 0.24711 0.24928 0.24966 0.25003 Eigenvalues --- 0.25153 0.25298 0.25559 0.25832 0.26715 Eigenvalues --- 0.27496 0.28676 0.29530 0.30095 0.30463 Eigenvalues --- 0.32050 0.33329 0.34439 0.34460 0.34577 Eigenvalues --- 0.34674 0.34765 0.34861 0.34969 0.35292 Eigenvalues --- 0.35361 0.35387 0.35424 0.35442 0.35447 Eigenvalues --- 0.35649 0.35901 0.35937 0.36496 0.36820 Eigenvalues --- 0.40987 0.41119 0.41738 0.42199 0.42300 Eigenvalues --- 0.43022 0.43832 0.45366 0.46224 0.46488 Eigenvalues --- 0.46775 0.47051 0.47125 0.47317 0.47347 Eigenvalues --- 0.47850 0.48206 0.49597 0.50544 0.52357 Eigenvalues --- 0.52599 0.54148 0.54485 0.56441 0.59565 Eigenvalues --- 0.64096 0.67290 1.26393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.65267195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 -0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 -0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 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1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 -0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 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-0.01001 D11 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D12 -3.05390 -0.00000 0.00000 -0.00000 -0.00000 -3.05390 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09594 D14 -1.55407 -0.00000 0.00000 -0.00001 -0.00001 -1.55408 D15 2.58969 -0.00000 0.00000 -0.00001 -0.00001 2.58968 D16 0.54082 -0.00000 0.00000 -0.00001 -0.00001 0.54081 D17 1.48017 -0.00000 0.00000 -0.00001 -0.00001 1.48016 D18 -0.65926 -0.00000 0.00000 -0.00001 -0.00001 -0.65927 D19 -2.70813 -0.00000 0.00000 -0.00001 -0.00001 -2.70814 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00000 0.00000 0.00000 0.00665 D25 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D26 -0.00881 0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13812 -0.00000 0.00000 0.00000 0.00000 -3.13812 D30 0.94503 -0.00000 0.00000 -0.00000 -0.00000 0.94503 D31 3.06729 -0.00000 0.00000 -0.00000 -0.00000 3.06729 D32 -1.10280 0.00000 0.00000 0.00000 0.00000 -1.10280 D33 3.06582 -0.00000 0.00000 0.00000 0.00000 3.06582 D34 -1.09511 -0.00000 0.00000 0.00000 0.00000 -1.09511 D35 1.01799 0.00000 0.00000 0.00000 0.00000 1.01799 D36 -1.11917 0.00000 0.00000 0.00000 0.00000 -1.11917 D37 1.00308 0.00000 0.00000 0.00000 0.00000 1.00309 D38 3.11618 0.00000 0.00000 0.00000 0.00000 3.11618 D39 -1.04063 0.00000 0.00000 0.00000 0.00000 -1.04063 D40 1.07872 0.00000 0.00000 0.00000 0.00000 1.07872 D41 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D42 3.12850 0.00000 0.00000 0.00000 0.00000 3.12850 D43 -1.03534 0.00000 0.00000 0.00000 0.00000 -1.03534 D44 1.03084 0.00000 0.00000 0.00000 0.00000 1.03084 D45 1.03248 -0.00000 0.00000 -0.00000 -0.00000 1.03248 D46 -3.13136 -0.00000 0.00000 -0.00000 -0.00000 -3.13136 D47 -1.06518 -0.00000 0.00000 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1.32962 -0.00000 0.00000 -0.00000 -0.00000 1.32962 D67 0.27583 0.00000 0.00000 0.00000 0.00000 0.27584 D68 -2.86769 -0.00000 0.00000 -0.00000 -0.00000 -2.86769 D69 -0.01405 -0.00000 0.00000 -0.00000 -0.00000 -0.01405 D70 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D71 3.10078 -0.00000 0.00000 0.00000 0.00000 3.10078 D72 -0.02840 0.00000 0.00000 0.00000 0.00000 -0.02840 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28467 D75 -0.29984 0.00000 0.00000 0.00002 0.00002 -0.29982 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13305 -0.00000 0.00000 0.00000 0.00000 3.13305 D78 -0.02821 0.00000 0.00000 0.00000 0.00000 -0.02820 D79 -0.01067 -0.00000 0.00000 0.00000 0.00000 -0.01067 D80 3.11126 0.00000 0.00000 0.00000 0.00000 3.11127 D81 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D82 -0.00375 0.00000 0.00000 -0.00000 -0.00000 -0.00375 D83 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D84 3.13993 0.00000 0.00000 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-0.00000 0.03246 D103 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02769 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 -0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.662267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984550 6.706574 2 9 0 -2.013898 10.796830 2.824173 3 9 0 2.464213 9.475787 0.054679 4 8 0 1.049263 8.394190 4.507853 5 7 0 1.082889 11.160500 5.095207 6 7 0 2.109138 10.876169 5.923565 7 7 0 2.699891 12.491253 4.453072 8 7 0 -0.529461 7.361488 6.476721 9 7 0 3.814891 4.263601 11.912358 10 6 0 3.051029 11.701024 5.500379 11 6 0 1.453060 12.115838 4.224250 12 6 0 -0.144414 10.404216 5.144754 13 6 0 -0.083991 9.167702 4.205087 14 6 0 -1.387621 8.322165 4.372806 15 6 0 -1.376701 7.099898 3.447591 16 6 0 -1.519711 7.874382 5.800289 17 6 0 -2.201394 7.296825 8.062142 18 6 0 -0.888187 7.035687 7.764751 19 6 0 3.015958 4.735897 11.210899 20 6 0 0.111699 6.450422 8.664230 21 6 0 -0.089891 6.417048 10.052483 22 6 0 0.857209 5.852466 10.892013 23 6 0 2.034407 5.315563 10.349298 24 6 0 2.251701 5.350595 8.964504 25 6 0 1.295016 5.914487 8.134177 26 6 0 0.063131 9.644428 2.769080 27 6 0 1.203940 9.323242 2.033706 28 6 0 1.350981 9.800098 0.739058 29 6 0 0.394712 10.599310 0.128559 30 6 0 -0.748829 10.926076 0.851648 31 6 0 -0.893628 10.448154 2.145101 32 1 0 4.024554 11.737370 5.970424 33 1 0 0.791171 12.502616 3.462581 34 1 0 0.849608 7.941604 5.352551 35 1 0 -2.242405 8.956953 4.125582 36 1 0 -2.739534 7.104566 8.979821 37 1 0 -0.985667 6.851640 10.484770 38 1 0 0.697427 5.831994 11.965096 39 1 0 3.163595 4.934116 8.548908 40 1 0 1.454389 5.936730 7.061486 41 1 0 1.972791 8.705777 2.481426 42 1 0 0.543990 10.955173 -0.885125 43 1 0 -1.529216 11.547654 0.425441 44 1 0 -0.975078 11.056999 4.874443 45 1 0 -0.276051 10.079115 6.177956 46 1 0 -0.498539 6.482912 3.651311 47 1 0 -2.273885 6.495030 3.601596 48 1 0 -1.346518 7.412877 2.400685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893391 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621837 4.241511 4.796113 0.000000 5 N 5.414379 3.857453 5.491197 2.828177 0.000000 6 N 5.918677 5.158677 6.044086 3.047588 1.349150 7 N 7.604265 5.267276 5.338019 4.417409 2.190419 8 N 2.553788 5.229363 7.394253 2.726772 4.352097 9 N 9.344814 12.619547 13.022894 8.918361 10.074949 10 C 7.199045 5.799408 5.911995 3.990906 2.080843 11 C 6.558823 3.964820 5.037621 3.754217 1.344717 12 C 4.052421 3.005697 5.794462 2.422956 1.442460 13 C 4.016655 2.878459 4.879974 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831635 15 C 3.744826 3.802891 5.648835 2.946973 5.025208 16 C 1.735255 4.200261 7.172739 2.922365 4.250793 17 C 1.714922 6.302501 9.520255 4.940036 5.875135 18 C 2.541726 6.310526 8.754308 4.025746 5.293930 19 C 8.184067 11.505283 12.133928 7.885545 9.078213 20 C 3.979944 7.583910 9.423987 4.683239 5.988820 21 C 4.700435 8.667916 10.762687 5.995806 6.960628 22 C 6.075046 9.888379 11.539443 6.874209 7.863150 23 C 6.759568 10.151875 11.111768 6.676147 7.916700 24 C 6.290302 9.249891 9.820762 5.529111 7.077611 25 C 4.973004 7.936141 8.906637 4.399949 6.066382 26 C 5.254863 2.375945 3.627894 2.357729 2.957913 27 C 6.423561 3.626401 2.351194 2.647350 3.572528 28 C 7.602524 4.082106 1.346417 4.033785 4.571499 29 C 7.848568 3.620325 2.355970 4.946636 5.045405 30 C 6.926742 2.346904 3.614158 4.797021 4.627951 31 C 5.594084 1.355625 4.073139 3.684588 3.621765 32 H 7.994069 6.873603 6.522688 4.708325 3.122847 33 H 6.728628 3.344500 4.855364 4.247160 2.133505 34 H 4.076666 4.769138 5.747010 0.978883 3.237582 35 H 2.859033 2.265177 6.244494 3.361236 4.105285 36 H 2.451017 7.214663 10.599992 6.001384 6.793507 37 H 4.426876 8.677934 11.294894 6.499534 7.203651 38 H 6.776609 10.749760 12.580016 7.892978 8.702697 39 H 7.115645 9.692804 9.657528 5.724739 7.417900 40 H 4.911216 7.321504 7.914545 3.567111 5.593929 41 H 6.561618 4.514828 2.592974 2.248643 3.694515 42 H 8.887389 4.508521 2.599822 5.991506 6.008073 43 H 7.368718 2.559799 4.514153 5.767060 5.364671 44 H 4.108320 2.313102 6.128547 3.364951 2.072361 45 H 3.472957 3.844878 6.735546 2.717476 2.046572 46 H 4.221824 4.646543 5.538138 2.604292 5.144470 47 H 3.518540 4.379209 6.626848 3.933373 5.938469 48 H 4.646101 3.475037 4.927578 3.338098 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429579 6.390490 0.000000 9 N 9.083022 11.161471 7.616853 0.000000 10 C 1.321603 1.358164 5.710056 9.849479 0.000000 11 C 2.203381 1.322076 5.622087 11.240235 2.086644 12 C 2.430592 3.595027 3.343740 9.959102 3.466848 13 C 3.268308 4.342521 2.936184 9.932448 4.233658 14 C 4.599468 5.839134 2.466941 10.019128 5.691197 15 C 5.704537 6.833470 3.156243 10.327123 6.707391 16 C 4.711100 6.398088 1.304307 8.879927 5.968652 17 C 5.997158 8.001879 2.305017 7.760174 7.317620 18 C 5.207997 7.321525 1.376174 6.856096 6.512311 19 C 8.153598 10.291436 6.471179 1.163359 9.006901 20 C 5.575683 7.805397 2.454857 5.389448 6.798415 21 C 6.462774 8.719648 3.724415 4.831541 7.649016 22 C 7.175681 9.430214 4.867731 3.509057 8.251558 23 C 7.107252 9.311223 5.075045 2.592278 8.082058 24 C 6.308693 8.458303 4.238822 3.509268 7.277846 25 C 5.492530 7.666685 2.858267 4.832168 6.595793 26 C 3.956527 4.229982 4.394267 11.252935 4.540608 27 C 4.285086 4.257639 5.156892 11.401964 4.591667 28 C 5.349004 4.780772 6.511809 12.710873 5.401283 29 C 6.049628 5.253067 7.185871 13.809299 6.093131 30 C 5.821924 5.226251 6.663021 13.695087 6.053938 31 C 4.845264 4.734381 5.331328 12.482714 5.328029 32 H 2.100638 2.150681 6.335908 9.550275 1.081672 33 H 3.230915 2.150446 6.104122 12.182897 3.146765 34 H 3.244093 4.993187 1.871396 8.084038 4.359054 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861144 8.893548 3.349020 7.722133 8.170959 37 H 6.824899 9.042674 4.066021 5.637492 8.040871 38 H 7.996044 10.236508 5.828110 3.490161 9.043093 39 H 6.581208 8.608206 4.881061 3.490927 7.422752 40 H 5.110931 7.163580 2.511483 5.648211 6.181699 41 H 4.071549 4.329652 4.902118 10.586252 4.387274 42 H 6.986715 5.958507 8.262182 14.807143 6.900449 43 H 6.627057 5.915872 7.425732 14.613904 6.837921 44 H 3.262782 3.967372 4.052490 10.891571 4.125059 45 H 2.527674 4.201175 2.745719 9.134515 3.762867 46 H 5.591405 6.853680 2.959018 9.579974 6.576259 47 H 6.617916 7.836974 3.472767 10.541406 7.685211 48 H 6.028817 6.809965 4.157438 11.270759 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324815 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811231 3.913747 2.553569 1.532997 0.000000 16 C 5.413983 2.953173 2.505721 1.501887 2.481021 17 C 7.162915 4.732675 4.781261 3.914684 4.691799 18 C 6.620010 4.331810 4.226516 3.661933 4.345186 19 C 10.281996 8.883462 8.850535 8.888888 9.227832 20 C 7.321858 5.299509 5.225501 4.916066 5.463558 21 C 8.296096 6.323472 6.462057 6.129626 6.763635 22 C 9.167548 7.399505 7.522741 7.323847 7.871840 23 C 9.170492 7.597956 7.554993 7.514545 7.902725 24 C 8.299178 6.772809 6.532826 6.569519 6.830936 25 C 7.332753 5.582677 5.284205 5.209738 5.523347 26 C 3.187050 2.502835 1.520207 2.534758 3.001354 27 C 3.557967 3.558817 2.529397 3.631767 3.688094 28 C 4.185646 4.691622 3.804264 4.784177 4.697604 29 C 4.493845 5.048854 4.347037 5.135731 5.138070 30 C 4.199796 4.366739 3.844403 4.425715 4.666131 31 C 3.551193 3.092114 2.557071 3.118738 3.625005 32 H 3.131285 4.454135 5.157494 6.596032 7.552773 33 H 1.080664 2.847508 3.526879 4.801230 5.821448 34 H 4.365942 2.663779 1.921353 2.471825 3.048572 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081222 5.685954 5.840079 4.953261 5.697622 37 H 8.535414 6.468716 6.753635 6.299216 7.052406 38 H 9.998919 8.254149 8.482647 8.257799 8.857622 39 H 8.556035 7.242457 6.880323 7.045017 7.164379 40 H 6.799359 5.117467 4.578735 4.582175 4.735849 41 H 3.864721 3.802705 2.723000 3.875157 3.838153 42 H 5.317825 6.094005 5.431360 6.189482 6.109389 43 H 4.862895 5.049460 4.694526 5.099561 5.379516 44 H 2.727590 1.090503 2.193517 2.810897 4.225619 45 H 3.309839 1.091113 2.181691 2.753366 4.188324 46 H 5.988894 4.210986 2.772474 2.166535 1.092402 47 H 6.772835 4.711446 3.507565 2.172246 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850543 6.217381 5.715529 10.201822 6.704985 27 C 4.868738 7.214202 6.515734 10.418637 7.308209 28 C 6.129054 8.515475 7.875037 11.750648 8.692784 29 C 6.577140 8.977078 8.523889 12.808934 9.494790 30 C 5.864822 8.201990 7.933823 12.641439 9.044800 31 C 4.514054 6.830264 6.574605 11.406289 7.713079 32 H 6.759474 7.928187 7.032813 8.803434 7.107660 33 H 5.676759 7.563840 7.156552 11.194106 8.009237 34 H 2.412190 4.131130 3.107946 7.020674 3.706123 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889134 7.110089 6.236018 9.646337 6.839397 42 H 7.644926 10.048594 9.603847 13.824030 10.567395 43 H 6.510147 8.765876 8.639112 13.541962 9.826089 44 H 3.358998 5.079782 4.953018 9.799764 6.063342 45 H 2.559330 3.872756 3.486414 8.044738 4.415803 46 H 2.756281 4.797666 4.168666 8.517694 5.050029 47 H 2.702895 4.532616 4.420897 9.432840 5.596719 48 H 3.435155 5.726812 5.396809 10.189076 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967896 8.999533 8.949006 7.849212 6.649381 27 C 8.626746 9.520300 9.268238 8.057027 6.988823 28 C 10.013043 10.904591 10.627081 9.395070 8.353975 29 C 10.780094 11.772781 11.621966 10.443722 9.319229 30 C 10.267468 11.363530 11.376713 10.291141 9.073508 31 C 8.911931 10.034653 10.110674 9.076478 7.823895 32 H 7.867508 8.299772 8.023392 7.273130 6.785143 33 H 9.013169 9.971225 10.031263 9.140881 8.092040 34 H 5.029542 5.920321 5.767783 4.661051 3.470596 35 H 6.797985 8.064120 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173973 8.951195 8.567424 7.305158 6.340684 42 H 11.858653 12.838875 12.658547 11.460487 10.359554 43 H 11.003396 12.152339 12.248319 11.207786 9.956580 44 H 7.008909 8.164288 8.484994 7.726820 6.498048 45 H 5.334543 6.432043 6.740158 6.042622 4.862013 46 H 6.414541 7.393462 7.255449 6.089004 4.861690 47 H 6.811011 7.960328 8.092219 7.109954 5.798136 48 H 7.817979 8.910328 8.888747 7.764271 6.488128 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506531 5.411249 6.186130 6.971249 7.045938 33 H 3.029888 3.510053 3.877443 3.859463 3.416730 34 H 3.192567 3.612369 4.998969 5.878811 5.632069 35 H 2.761922 4.048136 5.009177 5.062402 4.102055 36 H 7.271804 8.289874 9.586885 10.019060 9.199675 37 H 8.272335 9.073239 10.446637 11.099621 10.462034 38 H 9.975154 10.539348 11.924634 12.764111 12.310566 39 H 8.075044 8.096451 9.378545 10.519667 10.509921 40 H 5.840152 6.067105 7.410088 8.421879 8.264976 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739669 3.977916 4.908336 4.960768 4.031278 45 H 3.453178 4.465033 5.683898 6.108660 5.413910 46 H 3.330013 3.685452 4.785986 5.491121 5.257610 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207648 3.966904 4.283433 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362679 0.000000 33 H 2.965655 4.162889 0.000000 34 H 4.428250 4.986971 4.937432 0.000000 35 H 2.822266 7.099924 4.713159 3.478064 0.000000 36 H 7.829453 8.733396 8.487918 5.171040 5.219397 37 H 9.082591 8.327784 9.187047 5.558410 6.815498 38 H 10.966890 9.048719 10.807347 6.942576 8.936775 39 H 9.374135 7.326260 9.422383 4.961473 8.060636 40 H 7.073682 6.437669 7.516837 2.702913 5.604245 41 H 3.371253 5.057014 4.095714 3.176296 4.531469 42 H 3.392062 7.728176 4.621495 6.934234 6.071578 43 H 2.137780 7.850299 3.939589 6.552772 4.572900 44 H 2.797612 5.163371 2.683803 3.641943 2.564585 45 H 4.096524 4.613901 3.792833 2.552911 3.055819 46 H 4.260036 7.310675 6.159204 2.615243 3.063802 47 H 4.433247 8.530170 6.745738 3.861946 2.517265 48 H 3.079504 7.764837 5.621635 3.716993 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726944 2.462488 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185292 8.731770 9.991254 7.242774 5.377110 42 H 11.087193 12.184143 13.834691 11.494191 9.442575 43 H 9.715108 11.114770 13.068678 11.478331 9.188116 44 H 5.965665 7.011486 8.965228 8.253484 6.074753 45 H 4.771491 5.428517 7.244079 6.627487 4.575413 46 H 5.813908 6.860715 8.424550 6.308442 3.967560 47 H 5.432648 7.011759 8.900362 7.515220 5.116890 48 H 6.732055 8.111574 9.907313 8.017856 5.634461 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957395 4.510147 0.000000 45 H 4.539568 7.164291 6.067822 1.773145 0.000000 46 H 3.523809 6.455016 6.092631 4.758719 4.400694 47 H 4.916954 6.925602 6.014275 4.911069 4.845063 48 H 3.563134 5.188298 4.585996 4.420076 4.745788 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8570958442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8026885685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000022 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3060 751. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2239 199. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000163 -0.000003007 -0.000001850 2 9 -0.000000344 -0.000001675 -0.000000919 3 9 0.000002217 0.000002601 0.000001215 4 8 0.000000738 0.000000740 0.000000370 5 7 -0.000002118 0.000000829 0.000000770 6 7 -0.000002148 0.000001483 0.000001232 7 7 -0.000002622 0.000002170 0.000001871 8 7 0.000000284 -0.000000796 -0.000000651 9 7 0.000000040 0.000002062 0.000001146 10 6 -0.000002765 0.000002307 0.000001999 11 6 -0.000002446 0.000000990 0.000001302 12 6 -0.000001540 -0.000000627 -0.000000104 13 6 0.000000145 0.000000060 -0.000000275 14 6 0.000000767 -0.000001348 -0.000000887 15 6 0.000002318 -0.000001038 -0.000001021 16 6 0.000000359 -0.000001760 -0.000001162 17 6 -0.000000431 -0.000002474 -0.000001626 18 6 0.000000076 -0.000001473 -0.000000848 19 6 0.000000426 0.000001246 0.000001186 20 6 0.000000043 -0.000000649 -0.000000337 21 6 -0.000000732 -0.000001028 -0.000000693 22 6 -0.000000624 -0.000000343 -0.000000110 23 6 -0.000000148 0.000000835 0.000000384 24 6 0.000000777 0.000001106 0.000000419 25 6 0.000000767 0.000000436 0.000000144 26 6 0.000000387 0.000000167 0.000000039 27 6 0.000001296 0.000001256 0.000000475 28 6 0.000001268 0.000001573 0.000000951 29 6 0.000001191 0.000000864 0.000000237 30 6 0.000000545 -0.000000260 -0.000000278 31 6 -0.000000063 -0.000000533 -0.000000191 32 1 -0.000003007 0.000003100 0.000002440 33 1 -0.000002323 0.000000727 0.000000797 34 1 0.000000571 0.000000338 0.000000353 35 1 0.000000323 -0.000001940 -0.000001354 36 1 -0.000000635 -0.000003132 -0.000001863 37 1 -0.000001271 -0.000001853 -0.000000945 38 1 -0.000001202 -0.000000647 -0.000000181 39 1 0.000001398 0.000001907 0.000001011 40 1 0.000001322 0.000000685 0.000000226 41 1 0.000001428 0.000001853 0.000000892 42 1 0.000001341 0.000001125 0.000000496 43 1 0.000000126 -0.000000832 -0.000000563 44 1 -0.000001893 -0.000000985 -0.000000406 45 1 -0.000001682 -0.000000619 -0.000000089 46 1 0.000002693 -0.000000455 -0.000000772 47 1 0.000002709 -0.000001992 -0.000001735 48 1 0.000002598 -0.000000992 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000065 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= 1.86D-11 DEPred=-6.66D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00224 0.00312 0.00357 0.00491 0.00717 Eigenvalues --- 0.00883 0.01006 0.01383 0.01530 0.01650 Eigenvalues --- 0.01806 0.01889 0.02050 0.02064 0.02125 Eigenvalues --- 0.02134 0.02150 0.02169 0.02180 0.02181 Eigenvalues --- 0.02195 0.02202 0.02210 0.02217 0.02226 Eigenvalues --- 0.02231 0.02240 0.02245 0.02284 0.02337 Eigenvalues --- 0.02477 0.02489 0.02542 0.03177 0.04648 Eigenvalues --- 0.04734 0.04902 0.05189 0.05458 0.05546 Eigenvalues --- 0.05634 0.06001 0.06078 0.06717 0.07047 Eigenvalues --- 0.07204 0.08438 0.08502 0.09415 0.12523 Eigenvalues --- 0.14724 0.15585 0.15809 0.15913 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16009 0.16010 Eigenvalues --- 0.16031 0.16076 0.16158 0.16724 0.18393 Eigenvalues --- 0.19165 0.20486 0.20819 0.22031 0.22189 Eigenvalues --- 0.22616 0.22935 0.23327 0.23562 0.23903 Eigenvalues --- 0.24163 0.24704 0.24948 0.24963 0.25010 Eigenvalues --- 0.25146 0.25310 0.25596 0.25830 0.26769 Eigenvalues --- 0.27248 0.28714 0.29515 0.30074 0.30448 Eigenvalues --- 0.31875 0.33334 0.34430 0.34471 0.34580 Eigenvalues --- 0.34680 0.34742 0.34847 0.34955 0.35291 Eigenvalues --- 0.35361 0.35390 0.35414 0.35434 0.35449 Eigenvalues --- 0.35652 0.35902 0.35941 0.36485 0.36833 Eigenvalues --- 0.41040 0.41200 0.41787 0.42145 0.42315 Eigenvalues --- 0.42990 0.43729 0.45368 0.46228 0.46433 Eigenvalues --- 0.46765 0.46979 0.47112 0.47261 0.47415 Eigenvalues --- 0.47844 0.48177 0.49465 0.50627 0.52331 Eigenvalues --- 0.52676 0.54086 0.54373 0.56284 0.59489 Eigenvalues --- 0.64153 0.67303 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.59277256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24335444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 -0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89455 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00001 0.00001 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10986 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D11 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-0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.121735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984557 6.706573 2 9 0 -2.013901 10.796820 2.824172 3 9 0 2.464223 9.475807 0.054683 4 8 0 1.049265 8.394188 4.507853 5 7 0 1.082881 11.160499 5.095210 6 7 0 2.109130 10.876168 5.923567 7 7 0 2.699878 12.491263 4.453084 8 7 0 -0.529461 7.361479 6.476716 9 7 0 3.814890 4.263596 11.912355 10 6 0 3.051018 11.701030 5.500387 11 6 0 1.453049 12.115843 4.224259 12 6 0 -0.144420 10.404211 5.144752 13 6 0 -0.083990 9.167697 4.205085 14 6 0 -1.387619 8.322157 4.372801 15 6 0 -1.376694 7.099889 3.447587 16 6 0 -1.519710 7.874376 5.800284 17 6 0 -2.201389 7.296835 8.062143 18 6 0 -0.888185 7.035687 7.764749 19 6 0 3.015957 4.735893 11.210896 20 6 0 0.111701 6.450422 8.664228 21 6 0 -0.089872 6.417083 10.052484 22 6 0 0.857226 5.852500 10.892015 23 6 0 2.034406 5.315561 10.349296 24 6 0 2.251683 5.350557 8.964498 25 6 0 1.295000 5.914452 8.134172 26 6 0 0.063132 9.644426 2.769079 27 6 0 1.203945 9.323248 2.033707 28 6 0 1.350987 9.800109 0.739061 29 6 0 0.394716 10.599319 0.128562 30 6 0 -0.748828 10.926077 0.851650 31 6 0 -0.893628 10.448150 2.145101 32 1 0 4.024542 11.737377 5.970434 33 1 0 0.791158 12.502622 3.462591 34 1 0 0.849609 7.941600 5.352551 35 1 0 -2.242403 8.956944 4.125575 36 1 0 -2.739526 7.104583 8.979825 37 1 0 -0.985634 6.851704 10.484773 38 1 0 0.697458 5.832056 11.965100 39 1 0 3.163563 4.934049 8.548899 40 1 0 1.454359 5.936668 7.061477 41 1 0 1.972798 8.705785 2.481427 42 1 0 0.543995 10.955187 -0.885120 43 1 0 -1.529217 11.547654 0.425443 44 1 0 -0.975085 11.056990 4.874438 45 1 0 -0.276060 10.079108 6.177954 46 1 0 -0.498532 6.482905 3.651310 47 1 0 -2.273878 6.495020 3.601589 48 1 0 -1.346509 7.412868 2.400681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893380 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241510 4.796116 0.000000 5 N 5.414363 3.857452 5.491193 2.828179 0.000000 6 N 5.918662 5.158675 6.044080 3.047587 1.349150 7 N 7.604249 5.267277 5.338018 4.417414 2.190420 8 N 2.553787 5.229359 7.394257 2.726772 4.352098 9 N 9.344814 12.619544 13.022896 8.918358 10.074950 10 C 7.199029 5.799408 5.911991 3.990908 2.080843 11 C 6.558807 3.964821 5.037621 3.754223 1.344717 12 C 4.052407 3.005693 5.794459 2.422956 1.442461 13 C 4.016649 2.878457 4.879975 1.405081 2.474908 14 C 2.854010 2.985705 5.900317 2.441686 3.831635 15 C 3.744834 3.802890 5.648843 2.946973 5.025208 16 C 1.735255 4.200255 7.172743 2.922365 4.250790 17 C 1.714922 6.302490 9.520256 4.940032 5.875119 18 C 2.541726 6.310519 8.754310 4.025743 5.293922 19 C 8.184067 11.505279 12.133931 7.885543 9.078213 20 C 3.979944 7.583904 9.423989 4.683236 5.988815 21 C 4.700435 8.667899 10.762677 5.995791 6.960597 22 C 6.075047 9.888365 11.539434 6.874196 7.863124 23 C 6.759567 10.151871 11.111771 6.676144 7.916699 24 C 6.290301 9.249896 9.820777 5.529121 7.077635 25 C 4.973003 7.936147 8.906653 4.399961 6.066407 26 C 5.254859 2.375945 3.627894 2.357730 2.957913 27 C 6.423560 3.626400 2.351194 2.647353 3.572526 28 C 7.602523 4.082106 1.346418 4.033788 4.571496 29 C 7.848565 3.620325 2.355970 4.946638 5.045402 30 C 6.926736 2.346905 3.614158 4.797022 4.627949 31 C 5.594077 1.355625 4.073139 3.684589 3.621764 32 H 7.994054 6.873602 6.522684 4.708326 3.122847 33 H 6.728612 3.344503 4.855367 4.247167 2.133505 34 H 4.076663 4.769137 5.747014 0.978883 3.237584 35 H 2.859032 2.265172 6.244495 3.361237 4.105284 36 H 2.451018 7.214651 10.599993 6.001378 6.793487 37 H 4.426877 8.677907 11.294875 6.499510 7.203600 38 H 6.776610 10.749740 12.580000 7.892960 8.702657 39 H 7.115643 9.692817 9.657554 5.724759 7.417943 40 H 4.911213 7.321520 7.914575 3.567142 5.593980 41 H 6.561620 4.514828 2.592975 2.248646 3.694514 42 H 8.887386 4.508521 2.599822 5.991508 6.008069 43 H 7.368710 2.559799 4.514153 5.767061 5.364669 44 H 4.108305 2.313097 6.128541 3.364951 2.072361 45 H 3.472938 3.844874 6.735545 2.717477 2.046573 46 H 4.221831 4.646543 5.538150 2.604293 5.144473 47 H 3.518554 4.379206 6.626857 3.933374 5.938470 48 H 4.646108 3.475038 4.927586 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429579 6.390493 0.000000 9 N 9.083023 11.161473 7.616853 0.000000 10 C 1.321603 1.358164 5.710057 9.849480 0.000000 11 C 2.203381 1.322076 5.622089 11.240236 2.086644 12 C 2.430593 3.595027 3.343740 9.959103 3.466849 13 C 3.268307 4.342524 2.936184 9.932446 4.233658 14 C 4.599467 5.839137 2.466940 10.019126 5.691198 15 C 5.704536 6.833475 3.156241 10.327120 6.707393 16 C 4.711097 6.398087 1.304307 8.879927 5.968650 17 C 5.997141 8.001863 2.305017 7.760173 7.317603 18 C 5.207988 7.321518 1.376173 6.856095 6.512303 19 C 8.153597 10.291437 6.471179 1.163359 9.006902 20 C 5.575676 7.805392 2.454857 5.389448 6.798409 21 C 6.462740 8.719613 3.724412 4.831542 7.648979 22 C 7.175651 9.430184 4.867729 3.509057 8.251526 23 C 7.107250 9.311223 5.075045 2.592278 8.082057 24 C 6.308721 8.458334 4.238824 3.509268 7.277878 25 C 5.492559 7.666716 2.858270 4.832168 6.595825 26 C 3.956525 4.229986 4.394267 11.252934 4.540609 27 C 4.285082 4.257642 5.156895 11.401965 4.591666 28 C 5.348999 4.780772 6.511811 12.710873 5.401281 29 C 6.049623 5.253067 7.185872 13.809299 6.093128 30 C 5.821921 5.226252 6.663020 13.695086 6.053936 31 C 4.845262 4.734383 5.331326 12.482712 5.328029 32 H 2.100639 2.150681 6.335910 9.550277 1.081672 33 H 3.230914 2.150446 6.104124 12.182899 3.146765 34 H 3.244093 4.993192 1.871396 8.084036 4.359057 35 H 5.084490 6.084802 3.317761 10.924846 6.118858 36 H 6.861124 8.893526 3.349020 7.722132 8.170937 37 H 6.824841 9.042615 4.066016 5.637493 8.040810 38 H 7.995999 10.236459 5.828106 3.490162 9.043042 39 H 6.581259 8.608262 4.881064 3.490927 7.422811 40 H 5.110990 7.163641 2.511489 5.648211 6.181763 41 H 4.071545 4.329655 4.902121 10.586253 4.387274 42 H 6.986710 5.958506 8.262183 14.807144 6.900446 43 H 6.627053 5.915872 7.425730 14.613902 6.837919 44 H 3.262783 3.967371 4.052490 10.891573 4.125059 45 H 2.527676 4.201175 2.745720 9.134518 3.762868 46 H 5.591405 6.853688 2.959015 9.579969 6.576262 47 H 6.617915 7.836978 3.472765 10.541404 7.685213 48 H 6.028815 6.809971 4.157435 11.270754 6.880026 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324819 1.554218 0.000000 14 C 4.741678 2.544877 1.562854 0.000000 15 C 5.811235 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732661 4.781256 3.914684 4.691805 18 C 6.620003 4.331803 4.226512 3.661933 4.345187 19 C 10.281996 8.883462 8.850534 8.888887 9.227829 20 C 7.321853 5.299505 5.225498 4.916065 5.463558 21 C 8.296065 6.323448 6.462043 6.129621 6.763638 22 C 9.167521 7.399486 7.522729 7.323844 7.871841 23 C 9.170491 7.597955 7.554991 7.514544 7.902722 24 C 8.299204 6.772827 6.532836 6.569521 6.830929 25 C 7.332779 5.582696 5.284216 5.209740 5.523340 26 C 3.187055 2.502833 1.520207 2.534758 3.001357 27 C 3.557970 3.558815 2.529398 3.631769 3.688100 28 C 4.185647 4.691620 3.804264 4.784179 4.697611 29 C 4.493845 5.048851 4.347037 5.135732 5.138076 30 C 4.199797 4.366736 3.844403 4.425715 4.666135 31 C 3.551195 3.092111 2.557070 3.118737 3.625007 32 H 3.131285 4.454136 5.157495 6.596032 7.552775 33 H 1.080664 2.847508 3.526883 4.801233 5.821454 34 H 4.365947 2.663780 1.921354 2.471825 3.048572 35 H 4.862586 2.744966 2.170135 1.093037 2.158187 36 H 8.081201 5.685938 5.840073 4.953262 5.697629 37 H 8.535360 6.468675 6.753611 6.299208 7.052411 38 H 9.998876 8.254120 8.482629 8.257793 8.857626 39 H 8.556082 7.242488 6.880342 7.045022 7.164369 40 H 6.799413 5.117506 4.578760 4.582181 4.735837 41 H 3.864724 3.802704 2.723001 3.875160 3.838160 42 H 5.317824 6.094001 5.431360 6.189484 6.109396 43 H 4.862895 5.049456 4.694525 5.099560 5.379519 44 H 2.727588 1.090503 2.193516 2.810896 4.225617 45 H 3.309838 1.091113 2.181691 2.753365 4.188323 46 H 5.988901 4.210986 2.772475 2.166535 1.092402 47 H 6.772839 4.711445 3.507566 2.172247 1.092942 48 H 5.768963 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610126 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716921 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205620 4.263832 1.428920 2.797170 24 C 5.532207 4.942883 3.760031 2.451170 2.424745 25 C 4.148605 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201821 6.704983 27 C 4.868740 7.214201 6.515734 10.418638 7.308210 28 C 6.129056 8.515474 7.875037 11.750649 8.692784 29 C 6.577140 8.977075 8.523887 12.808934 9.494789 30 C 5.864820 8.201984 7.933819 12.641438 9.044798 31 C 4.514051 6.830257 6.574601 11.406287 7.713075 32 H 6.759472 7.928171 7.032805 8.803435 7.107654 33 H 5.676759 7.563825 7.156545 11.194107 8.009233 34 H 2.412189 4.131126 3.107943 7.020672 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824472 2.746878 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175229 5.882380 4.631246 2.673440 3.409772 40 H 3.767016 4.026895 2.681408 4.593270 2.153017 41 H 4.889138 7.110090 6.236020 9.646339 6.839398 42 H 7.644927 10.048591 9.603846 13.824030 10.567394 43 H 6.510144 8.765869 8.639107 13.541960 9.826085 44 H 3.358994 5.079769 4.953012 9.799765 6.063339 45 H 2.559325 3.872739 3.486406 8.044739 4.415799 46 H 2.756281 4.797672 4.168667 8.517689 5.050028 47 H 2.702897 4.532627 4.420902 9.432839 5.596721 48 H 3.435155 5.726818 5.396810 10.189072 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967883 8.999521 8.949005 7.849222 6.649393 27 C 8.626735 9.520290 9.268239 8.057040 6.988837 28 C 10.013031 10.904581 10.627081 9.395083 8.353989 29 C 10.780081 11.772770 11.621965 10.443734 9.319242 30 C 10.267453 11.363517 11.376711 10.291151 9.073518 31 C 8.911916 10.034640 10.110671 9.076487 7.823904 32 H 7.867470 8.299737 8.023391 7.273165 6.785177 33 H 9.013140 9.971200 10.031262 9.140905 8.092065 34 H 5.029528 5.920309 5.767780 4.661060 3.470608 35 H 6.797980 8.064117 8.383643 7.524494 6.151327 36 H 2.940055 4.261551 5.278871 5.290464 4.290564 37 H 1.085430 2.135507 3.390978 3.878776 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413639 2.159160 1.085230 2.150515 40 H 3.400231 3.877715 3.395877 2.144933 1.084694 41 H 8.173963 8.951186 8.567426 7.305172 6.340700 42 H 11.858641 12.838864 12.658547 11.460499 10.359567 43 H 11.003381 12.152326 12.248316 11.207795 9.956589 44 H 7.008888 8.164271 8.484994 7.726837 6.498065 45 H 5.334518 6.432024 6.740158 6.042641 4.862034 46 H 6.414544 7.393463 7.255445 6.088995 4.861681 47 H 6.811021 7.960337 8.092218 7.109943 5.798125 48 H 7.817981 8.910328 8.888744 7.764265 6.488122 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506531 5.411248 6.186127 6.971246 7.045936 33 H 3.029895 3.510059 3.877447 3.859466 3.416733 34 H 3.192568 3.612372 4.998972 5.878814 5.632070 35 H 2.761921 4.048136 5.009177 5.062401 4.102053 36 H 7.271799 8.289872 9.586884 10.019056 9.199669 37 H 8.272312 9.073218 10.446616 11.099598 10.462009 38 H 9.975136 10.539332 11.924617 12.764093 12.310546 39 H 8.075063 8.096475 9.378569 10.519690 10.509940 40 H 5.840177 6.067133 7.410116 8.421904 8.264998 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960761 4.031272 45 H 3.453177 4.465033 5.683896 6.108658 5.413906 46 H 3.330017 3.685460 4.785996 5.491130 5.257615 47 H 4.009171 4.748935 5.679553 6.002381 5.433434 48 H 2.665081 3.207653 3.966911 4.283440 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965660 4.162889 0.000000 34 H 4.428251 4.986974 4.937437 0.000000 35 H 2.822263 7.099924 4.713160 3.478064 0.000000 36 H 7.829446 8.733374 8.487898 5.171035 5.219397 37 H 9.082566 8.327720 9.186996 5.558389 6.815489 38 H 10.966871 9.048664 10.807307 6.942559 8.936770 39 H 9.374153 7.326326 9.422427 4.961491 8.060642 40 H 7.073703 6.437736 7.516886 2.702944 5.604252 41 H 3.371253 5.057012 4.095720 3.176301 4.531471 42 H 3.392062 7.728173 4.621497 6.934237 6.071577 43 H 2.137780 7.850297 3.939591 6.552773 4.572897 44 H 2.797606 5.163372 2.683799 3.641944 2.564583 45 H 4.096521 4.613902 3.792831 2.552913 3.055817 46 H 4.260039 7.310678 6.159213 2.615243 3.063802 47 H 4.433248 8.530172 6.745743 3.861947 2.517265 48 H 3.079507 7.764838 5.621643 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726950 2.462489 0.000000 39 H 6.304234 4.963954 4.307959 0.000000 40 H 4.757390 4.302303 4.962797 2.477710 0.000000 41 H 8.185293 8.731751 9.991239 7.242799 5.377142 42 H 11.087190 12.184120 13.834672 11.494214 9.442600 43 H 9.715100 11.114744 13.068658 11.478349 9.188136 44 H 5.965649 7.011448 8.965201 8.253513 6.074788 45 H 4.771472 5.428473 7.244049 6.627520 4.575454 46 H 5.813915 6.860721 8.424553 6.308429 3.967543 47 H 5.432662 7.011777 8.900375 7.515203 5.116868 48 H 6.732062 8.111577 9.907314 8.017848 5.634452 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957388 4.510141 0.000000 45 H 4.539569 7.164287 6.067818 1.773145 0.000000 46 H 3.523818 6.455026 6.092635 4.758719 4.400694 47 H 4.916961 6.925608 6.014277 4.911067 4.845062 48 H 3.563139 5.188306 4.586000 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573776153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029703293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000019 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2789 2670. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000003023 -0.000001840 2 9 -0.000000515 -0.000001583 -0.000001026 3 9 0.000002179 0.000002588 0.000001245 4 8 0.000000671 0.000000823 0.000000211 5 7 -0.000002072 0.000000838 0.000000718 6 7 -0.000002222 0.000001485 0.000001378 7 7 -0.000002799 0.000002192 0.000001883 8 7 0.000000318 -0.000000928 -0.000000740 9 7 0.000000098 0.000002018 0.000001216 10 6 -0.000002700 0.000002211 0.000001954 11 6 -0.000002506 0.000000972 0.000001131 12 6 -0.000001428 -0.000000385 -0.000000003 13 6 0.000000048 -0.000000034 -0.000000186 14 6 0.000000738 -0.000001405 -0.000000958 15 6 0.000002331 -0.000001041 -0.000001073 16 6 0.000000508 -0.000001654 -0.000001031 17 6 -0.000000417 -0.000002521 -0.000001561 18 6 0.000000113 -0.000001326 -0.000000865 19 6 0.000000101 0.000001450 0.000000873 20 6 0.000000043 -0.000000687 -0.000000448 21 6 -0.000000689 -0.000001021 -0.000000586 22 6 -0.000000579 -0.000000431 -0.000000155 23 6 0.000000090 0.000000709 0.000000447 24 6 0.000000788 0.000001142 0.000000656 25 6 0.000000733 0.000000425 0.000000150 26 6 0.000000565 0.000000092 0.000000095 27 6 0.000001174 0.000001217 0.000000639 28 6 0.000001343 0.000001595 0.000000808 29 6 0.000001150 0.000000840 0.000000312 30 6 0.000000457 -0.000000252 -0.000000183 31 6 0.000000115 -0.000000511 -0.000000399 32 1 -0.000002990 0.000003072 0.000002469 33 1 -0.000002288 0.000000702 0.000000830 34 1 0.000000563 0.000000357 0.000000230 35 1 0.000000337 -0.000002035 -0.000001321 36 1 -0.000000714 -0.000003153 -0.000001854 37 1 -0.000001315 -0.000001886 -0.000000946 38 1 -0.000001240 -0.000000665 -0.000000205 39 1 0.000001373 0.000001966 0.000000998 40 1 0.000001343 0.000000743 0.000000205 41 1 0.000001466 0.000001816 0.000000922 42 1 0.000001351 0.000001114 0.000000485 43 1 0.000000148 -0.000000842 -0.000000561 44 1 -0.000001813 -0.000001007 -0.000000282 45 1 -0.000001652 -0.000000607 -0.000000088 46 1 0.000002715 -0.000000443 -0.000000751 47 1 0.000002723 -0.000001954 -0.000001711 48 1 0.000002604 -0.000000978 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000049 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 22 DE= -3.87D-11 DEPred=-1.12D-11 R= 3.45D+00 Trust test= 3.45D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00222 0.00308 0.00338 0.00438 0.00756 Eigenvalues --- 0.00865 0.00997 0.01356 0.01553 0.01649 Eigenvalues --- 0.01806 0.01888 0.02048 0.02064 0.02125 Eigenvalues --- 0.02135 0.02149 0.02168 0.02177 0.02184 Eigenvalues --- 0.02195 0.02202 0.02210 0.02217 0.02225 Eigenvalues --- 0.02231 0.02241 0.02245 0.02284 0.02340 Eigenvalues --- 0.02475 0.02490 0.02537 0.03192 0.04651 Eigenvalues --- 0.04743 0.04895 0.05186 0.05486 0.05546 Eigenvalues --- 0.05635 0.05986 0.06061 0.06743 0.07060 Eigenvalues --- 0.07271 0.08461 0.08502 0.09428 0.12566 Eigenvalues --- 0.14944 0.15573 0.15798 0.15913 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16009 0.16011 Eigenvalues --- 0.16026 0.16075 0.16172 0.16747 0.18394 Eigenvalues --- 0.19181 0.20406 0.20859 0.22030 0.22080 Eigenvalues --- 0.22540 0.22931 0.23351 0.23598 0.23914 Eigenvalues --- 0.24160 0.24715 0.24945 0.24966 0.25012 Eigenvalues --- 0.25175 0.25336 0.25617 0.25831 0.26795 Eigenvalues --- 0.27643 0.28617 0.29570 0.30075 0.30472 Eigenvalues --- 0.31800 0.33327 0.34434 0.34472 0.34583 Eigenvalues --- 0.34625 0.34734 0.34842 0.34967 0.35293 Eigenvalues --- 0.35361 0.35389 0.35417 0.35435 0.35450 Eigenvalues --- 0.35654 0.35902 0.35940 0.36491 0.36886 Eigenvalues --- 0.40911 0.41189 0.41839 0.42216 0.42300 Eigenvalues --- 0.42996 0.43805 0.45368 0.46247 0.46488 Eigenvalues --- 0.46747 0.47041 0.47122 0.47312 0.47409 Eigenvalues --- 0.47840 0.48201 0.49449 0.50673 0.52345 Eigenvalues --- 0.52749 0.54066 0.54412 0.56131 0.59551 Eigenvalues --- 0.64321 0.67311 1.26427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.61675775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21865940D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.441848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984553 6.706574 2 9 0 -2.013901 10.796829 2.824171 3 9 0 2.464214 9.475789 0.054680 4 8 0 1.049262 8.394191 4.507853 5 7 0 1.082887 11.160498 5.095210 6 7 0 2.109130 10.876169 5.923575 7 7 0 2.699895 12.491247 4.453079 8 7 0 -0.529462 7.361486 6.476719 9 7 0 3.814895 4.263604 11.912354 10 6 0 3.051026 11.701022 5.500391 11 6 0 1.453065 12.115832 4.224251 12 6 0 -0.144417 10.404217 5.144753 13 6 0 -0.083993 9.167702 4.205086 14 6 0 -1.387622 8.322164 4.372805 15 6 0 -1.376701 7.099897 3.447590 16 6 0 -1.519712 7.874381 5.800288 17 6 0 -2.201393 7.296828 8.062143 18 6 0 -0.888187 7.035687 7.764750 19 6 0 3.015961 4.735900 11.210896 20 6 0 0.111700 6.450423 8.664228 21 6 0 -0.089887 6.417053 10.052482 22 6 0 0.857213 5.852471 10.892012 23 6 0 2.034409 5.315565 10.349296 24 6 0 2.251700 5.350592 8.964501 25 6 0 1.295014 5.914485 8.134175 26 6 0 0.063129 9.644428 2.769079 27 6 0 1.203939 9.323243 2.033707 28 6 0 1.350981 9.800099 0.739058 29 6 0 0.394712 10.599310 0.128559 30 6 0 -0.748829 10.926075 0.851647 31 6 0 -0.893629 10.448154 2.145100 32 1 0 4.024548 11.737368 5.970442 33 1 0 0.791181 12.502608 3.462576 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242407 8.956952 4.125581 36 1 0 -2.739532 7.104572 8.979822 37 1 0 -0.985662 6.851648 10.484770 38 1 0 0.697433 5.832002 11.965095 39 1 0 3.163592 4.934110 8.548904 40 1 0 1.454385 5.936724 7.061483 41 1 0 1.972790 8.705778 2.481427 42 1 0 0.543991 10.955174 -0.885125 43 1 0 -1.529217 11.547654 0.425439 44 1 0 -0.975080 11.057000 4.874440 45 1 0 -0.276056 10.079115 6.177955 46 1 0 -0.498538 6.482912 3.651311 47 1 0 -2.273884 6.495028 3.601594 48 1 0 -1.346517 7.412875 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893390 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621836 4.241511 4.796112 0.000000 5 N 5.414374 3.857456 5.491198 2.828175 0.000000 6 N 5.918668 5.158681 6.044095 3.047590 1.349150 7 N 7.604260 5.267283 5.338019 4.417403 2.190420 8 N 2.553787 5.229364 7.394252 2.726772 4.352096 9 N 9.344814 12.619547 13.022890 8.918359 10.074943 10 C 7.199037 5.799414 5.912003 3.990905 2.080843 11 C 6.558820 3.964826 5.037616 3.754211 1.344717 12 C 4.052417 3.005697 5.794461 2.422955 1.442460 13 C 4.016653 2.878459 4.879974 1.405081 2.474907 14 C 2.854009 2.985709 5.900313 2.441686 3.831635 15 C 3.744828 3.802892 5.648835 2.946973 5.025207 16 C 1.735255 4.200261 7.172739 2.922365 4.250791 17 C 1.714922 6.302501 9.520254 4.940035 5.875129 18 C 2.541726 6.310527 8.754306 4.025745 5.293926 19 C 8.184068 11.505283 12.133924 7.885543 9.078208 20 C 3.979944 7.583910 9.423985 4.683238 5.988815 21 C 4.700435 8.667915 10.762684 5.995803 6.960620 22 C 6.075046 9.888379 11.539439 6.874206 7.863142 23 C 6.759568 10.151875 11.111765 6.676145 7.916695 24 C 6.290302 9.249892 9.820759 5.529111 7.077609 25 C 4.973004 7.936142 8.906635 4.399949 6.066380 26 C 5.254862 2.375945 3.627894 2.357728 2.957915 27 C 6.423560 3.626401 2.351194 2.647350 3.572528 28 C 7.602524 4.082106 1.346418 4.033785 4.571500 29 C 7.848568 3.620325 2.355970 4.946635 5.045408 30 C 6.926741 2.346904 3.614158 4.797021 4.627954 31 C 5.594083 1.355625 4.073139 3.684588 3.621768 32 H 7.994060 6.873609 6.522701 4.708325 3.122847 33 H 6.728628 3.344506 4.855351 4.247151 2.133505 34 H 4.076665 4.769139 5.747009 0.978883 3.237580 35 H 2.859032 2.265178 6.244494 3.361237 4.105287 36 H 2.451017 7.214662 10.599991 6.001382 6.793500 37 H 4.426876 8.677933 11.294890 6.499530 7.203641 38 H 6.776609 10.749759 12.580011 7.892975 8.702687 39 H 7.115645 9.692805 9.657526 5.724740 7.417900 40 H 4.911216 7.321506 7.914545 3.567114 5.593931 41 H 6.561617 4.514828 2.592974 2.248642 3.694514 42 H 8.887389 4.508521 2.599822 5.991506 6.008076 43 H 7.368718 2.559799 4.514153 5.767060 5.364675 44 H 4.108319 2.313103 6.128545 3.364951 2.072361 45 H 3.472951 3.844878 6.735546 2.717476 2.046572 46 H 4.221826 4.646544 5.538138 2.604292 5.144469 47 H 3.518545 4.379209 6.626848 3.933373 5.938469 48 H 4.646103 3.475037 4.927578 3.338098 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429576 6.390486 0.000000 9 N 9.083013 11.161456 7.616853 0.000000 10 C 1.321603 1.358164 5.710051 9.849464 0.000000 11 C 2.203381 1.322076 5.622085 11.240225 2.086644 12 C 2.430592 3.595027 3.343741 9.959102 3.466848 13 C 3.268311 4.342520 2.936184 9.932447 4.233659 14 C 4.599468 5.839134 2.466941 10.019127 5.691197 15 C 5.704538 6.833469 3.156242 10.327122 6.707392 16 C 4.711096 6.398086 1.304307 8.879927 5.968648 17 C 5.997147 8.001872 2.305017 7.760174 7.317609 18 C 5.207988 7.321518 1.376173 6.856096 6.512301 19 C 8.153589 10.291423 6.471179 1.163359 9.006887 20 C 5.575674 7.805388 2.454857 5.389449 6.798404 21 C 6.462761 8.719635 3.724415 4.831541 7.649000 22 C 7.175668 9.430200 4.867731 3.509057 8.251541 23 C 7.107243 9.311211 5.075045 2.592278 8.082045 24 C 6.308689 8.458295 4.238822 3.509268 7.277839 25 C 5.492527 7.666678 2.858267 4.832168 6.595787 26 C 3.956533 4.229985 4.394267 11.252933 4.540614 27 C 4.285093 4.257640 5.156891 11.401961 4.591673 28 C 5.349012 4.780774 6.511808 12.710869 5.401292 29 C 6.049636 5.253073 7.185871 13.809296 6.093140 30 C 5.821931 5.226259 6.663021 13.695085 6.053946 31 C 4.845270 4.734387 5.331328 12.482713 5.328036 32 H 2.100639 2.150681 6.335903 9.550257 1.081672 33 H 3.230915 2.150446 6.104121 12.182889 3.146765 34 H 3.244094 4.993182 1.871396 8.084037 4.359052 35 H 5.084491 6.084804 3.317761 10.924846 6.118860 36 H 6.861131 8.893539 3.349020 7.722134 8.170946 37 H 6.824882 9.042660 4.066021 5.637492 8.040853 38 H 7.996028 10.236492 5.828109 3.490161 9.043073 39 H 6.581209 8.608200 4.881061 3.490927 7.422748 40 H 5.110934 7.163577 2.511483 5.648211 6.181699 41 H 4.071556 4.329650 4.902116 10.586248 4.387279 42 H 6.986723 5.958513 8.262181 14.807140 6.900459 43 H 6.627063 5.915881 7.425732 14.613902 6.837930 44 H 3.262781 3.967374 4.052493 10.891571 4.125059 45 H 2.527671 4.201174 2.745721 9.134516 3.762865 46 H 5.591407 6.853678 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472766 10.541406 7.685211 48 H 6.028819 6.809966 4.157436 11.270757 6.880027 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811229 3.913747 2.553569 1.532997 0.000000 16 C 5.413982 2.953173 2.505721 1.501887 2.481021 17 C 7.162910 4.732671 4.781260 3.914684 4.691801 18 C 6.620005 4.331809 4.226515 3.661933 4.345186 19 C 10.281987 8.883462 8.850534 8.888888 9.227831 20 C 7.321853 5.299508 5.225500 4.916065 5.463558 21 C 8.296088 6.323469 6.462055 6.129625 6.763635 22 C 9.167539 7.399502 7.522739 7.323847 7.871839 23 C 9.170484 7.597955 7.554992 7.514545 7.902724 24 C 8.299172 6.772811 6.532826 6.569519 6.830934 25 C 7.332748 5.582679 5.284205 5.209738 5.523345 26 C 3.187049 2.502835 1.520207 2.534758 3.001354 27 C 3.557963 3.558817 2.529397 3.631766 3.688094 28 C 4.185643 4.691622 3.804264 4.784177 4.697604 29 C 4.493845 5.048854 4.347037 5.135731 5.138071 30 C 4.199799 4.366739 3.844403 4.425716 4.666132 31 C 3.551196 3.092114 2.557071 3.118738 3.625006 32 H 3.131285 4.454135 5.157496 6.596032 7.552774 33 H 1.080664 2.847509 3.526874 4.801229 5.821445 34 H 4.365937 2.663780 1.921353 2.471825 3.048571 35 H 4.862589 2.744968 2.170135 1.093037 2.158187 36 H 8.081216 5.685950 5.840077 4.953261 5.697624 37 H 8.535404 6.468711 6.753632 6.299215 7.052406 38 H 9.998908 8.254145 8.482644 8.257798 8.857622 39 H 8.556030 7.242460 6.880324 7.045017 7.164376 40 H 6.799358 5.117472 4.578737 4.582175 4.735846 41 H 3.864714 3.802705 2.723000 3.875157 3.838153 42 H 5.317825 6.094004 5.431359 6.189482 6.109389 43 H 4.862901 5.049460 4.694526 5.099561 5.379517 44 H 2.727592 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181691 2.753365 4.188323 46 H 5.988890 4.210986 2.772474 2.166535 1.092402 47 H 6.772835 4.711446 3.507565 2.172246 1.092942 48 H 5.768956 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850543 6.217380 5.715528 10.201820 6.704984 27 C 4.868738 7.214200 6.515732 10.418634 7.308208 28 C 6.129054 8.515474 7.875036 11.750644 8.692782 29 C 6.577140 8.977077 8.523888 12.808931 9.494789 30 C 5.864822 8.201989 7.933822 12.641438 9.044800 31 C 4.514054 6.830264 6.574605 11.406287 7.713078 32 H 6.759470 7.928174 7.032802 8.803417 7.107647 33 H 5.676760 7.563839 7.156549 11.194099 8.009234 34 H 2.412189 4.131129 3.107945 7.020672 3.706122 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153017 41 H 4.889134 7.110087 6.236016 9.646334 6.839394 42 H 7.644926 10.048593 9.603846 13.824027 10.567393 43 H 6.510147 8.765876 8.639112 13.541961 9.826089 44 H 3.359000 5.079782 4.953019 9.799764 6.063344 45 H 2.559328 3.872752 3.486413 8.044738 4.415803 46 H 2.756281 4.797667 4.168665 8.517692 5.050028 47 H 2.702896 4.532619 4.420898 9.432840 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999530 8.949005 7.849211 6.649381 27 C 8.626743 9.520297 9.268235 8.057026 6.988823 28 C 10.013040 10.904588 10.627078 9.395068 8.353974 29 C 10.780092 11.772779 11.621963 10.443721 9.319229 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911929 10.034651 10.110673 9.076478 7.823895 32 H 7.867489 8.299751 8.023376 7.273120 6.785135 33 H 9.013164 9.971218 10.031257 9.140876 8.092036 34 H 5.029539 5.920318 5.767782 4.661051 3.470596 35 H 6.797984 8.064120 8.383643 7.524491 6.151323 36 H 2.940051 4.261549 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173970 8.951190 8.567421 7.305156 6.340683 42 H 11.858651 12.838872 12.658544 11.460486 10.359554 43 H 11.003395 12.152337 12.248318 11.207786 9.956580 44 H 7.008909 8.164287 8.484995 7.726823 6.498051 45 H 5.334540 6.432041 6.740159 6.042625 4.862017 46 H 6.414540 7.393461 7.255447 6.089001 4.861688 47 H 6.811012 7.960330 8.092219 7.109952 5.798134 48 H 7.817979 8.910327 8.888746 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506538 5.411258 6.186142 6.971261 7.045948 33 H 3.029882 3.510042 3.877432 3.859456 3.416729 34 H 3.192566 3.612368 4.998969 5.878811 5.632068 35 H 2.761922 4.048136 5.009178 5.062403 4.102056 36 H 7.271802 8.289872 9.586884 10.019059 9.199675 37 H 8.272332 9.073236 10.446634 11.099618 10.462032 38 H 9.975151 10.539344 11.924630 12.764108 12.310563 39 H 8.075044 8.096451 9.378544 10.519667 10.509921 40 H 5.840154 6.067106 7.410088 8.421880 8.264977 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739669 3.977915 4.908334 4.960767 4.031277 45 H 3.453178 4.465033 5.683898 6.108660 5.413909 46 H 3.330014 3.685452 4.785986 5.491122 5.257610 47 H 4.009169 4.748929 5.679546 6.002376 5.433432 48 H 2.665079 3.207648 3.966904 4.283433 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362687 0.000000 33 H 2.965655 4.162889 0.000000 34 H 4.428250 4.986970 4.937426 0.000000 35 H 2.822267 7.099925 4.713163 3.478064 0.000000 36 H 7.829453 8.733380 8.487917 5.171038 5.219397 37 H 9.082589 8.327761 9.187041 5.558407 6.815497 38 H 10.966888 9.048695 10.807339 6.942573 8.936775 39 H 9.374136 7.326255 9.422379 4.961474 8.060636 40 H 7.073683 6.437668 7.516835 2.702916 5.604246 41 H 3.371253 5.057022 4.095701 3.176295 4.531469 42 H 3.392062 7.728189 4.621489 6.934234 6.071579 43 H 2.137780 7.850309 3.939592 6.552772 4.572901 44 H 2.797611 5.163371 2.683807 3.641945 2.564588 45 H 4.096524 4.613898 3.792835 2.552913 3.055818 46 H 4.260037 7.310676 6.159199 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079504 7.764840 5.621631 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726945 2.462488 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185290 8.731766 9.991250 7.242773 5.377110 42 H 11.087193 12.184140 13.834687 11.494191 9.442576 43 H 9.715107 11.114768 13.068676 11.478331 9.188117 44 H 5.965663 7.011483 8.965226 8.253488 6.074758 45 H 4.771486 5.428512 7.244075 6.627492 4.575419 46 H 5.813909 6.860716 8.424549 6.308438 3.967556 47 H 5.432652 7.011762 8.900364 7.515217 5.116887 48 H 6.732057 8.111574 9.907312 8.017853 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957394 4.510147 0.000000 45 H 4.539569 7.164290 6.067822 1.773145 0.000000 46 H 3.523809 6.455017 6.092632 4.758721 4.400694 47 H 4.916954 6.925602 6.014276 4.911071 4.845063 48 H 3.563133 5.188298 4.585996 4.420077 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572845641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028772862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3499 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 -0.000003028 -0.000001839 2 9 -0.000000330 -0.000001680 -0.000000895 3 9 0.000002194 0.000002606 0.000001234 4 8 0.000000706 0.000000705 0.000000418 5 7 -0.000002182 0.000000916 0.000000750 6 7 -0.000001980 0.000001349 0.000001377 7 7 -0.000002852 0.000002099 0.000001878 8 7 0.000000437 -0.000000792 -0.000000680 9 7 0.000000122 0.000002010 0.000001224 10 6 -0.000002785 0.000002342 0.000001953 11 6 -0.000002294 0.000001135 0.000001141 12 6 -0.000001546 -0.000000620 -0.000000107 13 6 0.000000213 -0.000000084 -0.000000202 14 6 0.000000787 -0.000001310 -0.000000879 15 6 0.000002291 -0.000001086 -0.000001059 16 6 0.000000187 -0.000001674 -0.000001236 17 6 -0.000000422 -0.000002455 -0.000001681 18 6 -0.000000058 -0.000001520 -0.000000666 19 6 0.000000116 0.000001427 0.000000895 20 6 0.000000034 -0.000000630 -0.000000351 21 6 -0.000000708 -0.000001037 -0.000000608 22 6 -0.000000505 -0.000000401 -0.000000163 23 6 -0.000000032 0.000000767 0.000000504 24 6 0.000000779 0.000001091 0.000000574 25 6 0.000000853 0.000000385 0.000000142 26 6 0.000000402 0.000000204 -0.000000019 27 6 0.000001342 0.000001252 0.000000430 28 6 0.000001290 0.000001562 0.000000937 29 6 0.000001200 0.000000855 0.000000246 30 6 0.000000539 -0.000000247 -0.000000294 31 6 -0.000000127 -0.000000519 -0.000000206 32 1 -0.000003017 0.000003078 0.000002455 33 1 -0.000002303 0.000000705 0.000000855 34 1 0.000000569 0.000000386 0.000000325 35 1 0.000000334 -0.000001929 -0.000001356 36 1 -0.000000618 -0.000003133 -0.000001871 37 1 -0.000001284 -0.000001845 -0.000000960 38 1 -0.000001223 -0.000000639 -0.000000220 39 1 0.000001368 0.000001926 0.000000999 40 1 0.000001318 0.000000692 0.000000196 41 1 0.000001411 0.000001866 0.000000891 42 1 0.000001345 0.000001125 0.000000491 43 1 0.000000122 -0.000000832 -0.000000556 44 1 -0.000001912 -0.000000996 -0.000000428 45 1 -0.000001710 -0.000000616 -0.000000056 46 1 0.000002710 -0.000000452 -0.000000766 47 1 0.000002721 -0.000001973 -0.000001728 48 1 0.000002599 -0.000000985 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000065 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= 2.50D-11 DEPred=-8.44D-12 R=-2.96D+00 Trust test=-2.96D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00227 0.00307 0.00350 0.00497 0.00680 Eigenvalues --- 0.00877 0.00987 0.01407 0.01536 0.01650 Eigenvalues --- 0.01806 0.01890 0.02047 0.02064 0.02125 Eigenvalues --- 0.02135 0.02150 0.02169 0.02180 0.02183 Eigenvalues --- 0.02195 0.02202 0.02212 0.02217 0.02227 Eigenvalues --- 0.02231 0.02241 0.02245 0.02285 0.02336 Eigenvalues --- 0.02479 0.02489 0.02544 0.03192 0.04655 Eigenvalues --- 0.04733 0.04898 0.05192 0.05453 0.05548 Eigenvalues --- 0.05635 0.06004 0.06141 0.06723 0.07088 Eigenvalues --- 0.07208 0.08448 0.08500 0.09390 0.12548 Eigenvalues --- 0.14732 0.15620 0.15808 0.15912 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16019 0.16075 0.16185 0.16731 0.18389 Eigenvalues --- 0.19180 0.20477 0.20920 0.22030 0.22197 Eigenvalues --- 0.22642 0.22941 0.23337 0.23576 0.23912 Eigenvalues --- 0.24174 0.24712 0.24954 0.24969 0.25023 Eigenvalues --- 0.25171 0.25383 0.25642 0.25830 0.26848 Eigenvalues --- 0.27294 0.28682 0.29553 0.30071 0.30435 Eigenvalues --- 0.31633 0.33341 0.34424 0.34484 0.34583 Eigenvalues --- 0.34620 0.34742 0.34836 0.34956 0.35292 Eigenvalues --- 0.35360 0.35391 0.35418 0.35434 0.35453 Eigenvalues --- 0.35657 0.35903 0.35942 0.36488 0.36895 Eigenvalues --- 0.40851 0.41210 0.41892 0.42144 0.42320 Eigenvalues --- 0.42922 0.43728 0.45367 0.46247 0.46453 Eigenvalues --- 0.46761 0.46931 0.47121 0.47280 0.47558 Eigenvalues --- 0.47834 0.48175 0.49336 0.50611 0.52379 Eigenvalues --- 0.52853 0.54027 0.54367 0.56090 0.59474 Eigenvalues --- 0.64068 0.67246 1.26348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.10392430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26950793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 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3.13993 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01630 0.00000 0.00000 0.00000 0.00000 0.01630 D89 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D90 0.00046 0.00000 0.00000 0.00000 0.00000 0.00047 D91 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D95 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13272 0.00000 0.00000 -0.00000 -0.00000 -3.13272 D99 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D100 0.00495 0.00000 0.00000 -0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 0.00000 0.00000 -0.00000 -0.00000 -0.02769 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.183983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995381 7.984564 6.706575 2 9 0 -2.013901 10.796818 2.824171 3 9 0 2.464225 9.475807 0.054684 4 8 0 1.049266 8.394189 4.507855 5 7 0 1.082879 11.160501 5.095209 6 7 0 2.109128 10.876173 5.923568 7 7 0 2.699874 12.491267 4.453083 8 7 0 -0.529461 7.361478 6.476716 9 7 0 3.814888 4.263588 11.912353 10 6 0 3.051015 11.701036 5.500387 11 6 0 1.453046 12.115845 4.224256 12 6 0 -0.144421 10.404211 5.144752 13 6 0 -0.083990 9.167697 4.205085 14 6 0 -1.387618 8.322157 4.372801 15 6 0 -1.376691 7.099888 3.447589 16 6 0 -1.519710 7.874377 5.800285 17 6 0 -2.201388 7.296841 8.062146 18 6 0 -0.888185 7.035689 7.764750 19 6 0 3.015955 4.735887 11.210894 20 6 0 0.111701 6.450422 8.664228 21 6 0 -0.089871 6.417084 10.052485 22 6 0 0.857228 5.852499 10.892015 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251680 5.350551 8.964497 25 6 0 1.294998 5.914448 8.134171 26 6 0 0.063133 9.644426 2.769079 27 6 0 1.203946 9.323249 2.033708 28 6 0 1.350988 9.800109 0.739061 29 6 0 0.394717 10.599318 0.128562 30 6 0 -0.748828 10.926075 0.851649 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024538 11.737386 5.970435 33 1 0 0.791156 12.502621 3.462588 34 1 0 0.849609 7.941600 5.352551 35 1 0 -2.242402 8.956942 4.125574 36 1 0 -2.739524 7.104593 8.979828 37 1 0 -0.985630 6.851708 10.484774 38 1 0 0.697461 5.832056 11.965100 39 1 0 3.163558 4.934040 8.548897 40 1 0 1.454356 5.936663 7.061476 41 1 0 1.972800 8.705787 2.481428 42 1 0 0.543995 10.955185 -0.885120 43 1 0 -1.529218 11.547651 0.425442 44 1 0 -0.975087 11.056990 4.874438 45 1 0 -0.276060 10.079109 6.177954 46 1 0 -0.498528 6.482904 3.651313 47 1 0 -2.273875 6.495018 3.601590 48 1 0 -1.346505 7.412865 2.400682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893377 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621832 4.241510 4.796117 0.000000 5 N 5.414359 3.857451 5.491193 2.828179 0.000000 6 N 5.918658 5.158675 6.044081 3.047588 1.349151 7 N 7.604244 5.267276 5.338018 4.417415 2.190420 8 N 2.553787 5.229360 7.394257 2.726772 4.352100 9 N 9.344813 12.619545 13.022896 8.918358 10.074955 10 C 7.199025 5.799407 5.911992 3.990909 2.080843 11 C 6.558802 3.964819 5.037620 3.754223 1.344717 12 C 4.052402 3.005693 5.794459 2.422956 1.442461 13 C 4.016648 2.878457 4.879975 1.405081 2.474908 14 C 2.854010 2.985705 5.900317 2.441686 3.831635 15 C 3.744837 3.802891 5.648843 2.946973 5.025208 16 C 1.735255 4.200255 7.172743 2.922365 4.250790 17 C 1.714922 6.302489 9.520256 4.940031 5.875116 18 C 2.541726 6.310519 8.754310 4.025743 5.293923 19 C 8.184067 11.505280 12.133931 7.885543 9.078219 20 C 3.979944 7.583904 9.423989 4.683236 5.988817 21 C 4.700435 8.667900 10.762677 5.995790 6.960599 22 C 6.075047 9.888365 11.539434 6.874196 7.863126 23 C 6.759567 10.151872 11.111771 6.676144 7.916704 24 C 6.290301 9.249898 9.820778 5.529122 7.077641 25 C 4.973003 7.936148 8.906654 4.399962 6.066412 26 C 5.254857 2.375945 3.627894 2.357730 2.957913 27 C 6.423559 3.626400 2.351194 2.647353 3.572526 28 C 7.602522 4.082106 1.346418 4.033788 4.571495 29 C 7.848564 3.620325 2.355970 4.946638 5.045401 30 C 6.926734 2.346905 3.614158 4.797022 4.627948 31 C 5.594074 1.355625 4.073139 3.684589 3.621763 32 H 7.994050 6.873601 6.522685 4.708328 3.122847 33 H 6.728607 3.344501 4.855365 4.247166 2.133505 34 H 4.076662 4.769137 5.747014 0.978883 3.237586 35 H 2.859032 2.265172 6.244494 3.361237 4.105284 36 H 2.451018 7.214649 10.599993 6.001377 6.793483 37 H 4.426877 8.677907 11.294874 6.499509 7.203599 38 H 6.776610 10.749740 12.579999 7.892959 8.702659 39 H 7.115643 9.692819 9.657555 5.724761 7.417951 40 H 4.911213 7.321521 7.914576 3.567144 5.593987 41 H 6.561619 4.514828 2.592975 2.248647 3.694514 42 H 8.887385 4.508521 2.599822 5.991509 6.008069 43 H 7.368708 2.559799 4.514153 5.767061 5.364668 44 H 4.108298 2.313097 6.128542 3.364951 2.072361 45 H 3.472933 3.844874 6.735545 2.717476 2.046572 46 H 4.221834 4.646544 5.538151 2.604293 5.144472 47 H 3.518559 4.379206 6.626857 3.933374 5.938470 48 H 4.646111 3.475039 4.927585 3.338097 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390495 0.000000 9 N 9.083030 11.161481 7.616852 0.000000 10 C 1.321603 1.358164 5.710061 9.849489 0.000000 11 C 2.203381 1.322076 5.622091 11.240243 2.086644 12 C 2.430593 3.595027 3.343742 9.959106 3.466849 13 C 3.268308 4.342524 2.936185 9.932447 4.233659 14 C 4.599468 5.839137 2.466940 10.019126 5.691198 15 C 5.704536 6.833475 3.156238 10.327116 6.707394 16 C 4.711097 6.398087 1.304307 8.879927 5.968650 17 C 5.997139 8.001860 2.305017 7.760173 7.317600 18 C 5.207989 7.321519 1.376173 6.856095 6.512304 19 C 8.153604 10.291445 6.471178 1.163359 9.006910 20 C 5.575680 7.805395 2.454857 5.389448 6.798412 21 C 6.462741 8.719615 3.724412 4.831541 7.648981 22 C 7.175654 9.430187 4.867729 3.509057 8.251529 23 C 7.107257 9.311229 5.075044 2.592278 8.082064 24 C 6.308729 8.458342 4.238824 3.509268 7.277888 25 C 5.492566 7.666722 2.858269 4.832167 6.595833 26 C 3.956526 4.229986 4.394268 11.252934 4.540609 27 C 4.285083 4.257642 5.156895 11.401965 4.591666 28 C 5.348999 4.780772 6.511812 12.710873 5.401281 29 C 6.049623 5.253066 7.185873 13.809300 6.093128 30 C 5.821920 5.226251 6.663021 13.695086 6.053935 31 C 4.845262 4.734382 5.331327 12.482713 5.328028 32 H 2.100639 2.150681 6.335914 9.550288 1.081672 33 H 3.230915 2.150446 6.104126 12.182904 3.146765 34 H 3.244096 4.993195 1.871396 8.084036 4.359060 35 H 5.084490 6.084802 3.317761 10.924846 6.118859 36 H 6.861120 8.893522 3.349020 7.722132 8.170933 37 H 6.824840 9.042614 4.066016 5.637493 8.040809 38 H 7.996001 10.236461 5.828106 3.490161 9.043045 39 H 6.581270 8.608273 4.881064 3.490926 7.422824 40 H 5.111000 7.163649 2.511488 5.648211 6.181773 41 H 4.071546 4.329656 4.902122 10.586253 4.387275 42 H 6.986710 5.958504 8.262183 14.807144 6.900445 43 H 6.627053 5.915871 7.425731 14.613903 6.837918 44 H 3.262783 3.967371 4.052491 10.891575 4.125059 45 H 2.527675 4.201175 2.745722 9.134521 3.762867 46 H 5.591406 6.853688 2.959012 9.579964 6.576263 47 H 6.617916 7.836978 3.472763 10.541399 7.685214 48 H 6.028816 6.809970 4.157433 11.270750 6.880026 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324819 1.554218 0.000000 14 C 4.741677 2.544877 1.562854 0.000000 15 C 5.811235 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953169 2.505720 1.501887 2.481021 17 C 7.162895 4.732658 4.781254 3.914684 4.691807 18 C 6.620003 4.331803 4.226512 3.661933 4.345186 19 C 10.282002 8.883465 8.850535 8.888886 9.227825 20 C 7.321856 5.299506 5.225499 4.916065 5.463556 21 C 8.296066 6.323449 6.462043 6.129621 6.763637 22 C 9.167524 7.399487 7.522729 7.323843 7.871839 23 C 9.170496 7.597958 7.554992 7.514543 7.902719 24 C 8.299210 6.772830 6.532837 6.569520 6.830925 25 C 7.332785 5.582699 5.284217 5.209740 5.523336 26 C 3.187054 2.502833 1.520207 2.534758 3.001357 27 C 3.557969 3.558815 2.529398 3.631769 3.688100 28 C 4.185646 4.691620 3.804264 4.784179 4.697611 29 C 4.493843 5.048851 4.347037 5.135732 5.138077 30 C 4.199795 4.366735 3.844403 4.425715 4.666136 31 C 3.551194 3.092111 2.557070 3.118737 3.625007 32 H 3.131285 4.454136 5.157496 6.596033 7.552776 33 H 1.080664 2.847508 3.526883 4.801232 5.821453 34 H 4.365948 2.663781 1.921354 2.471825 3.048570 35 H 4.862586 2.744966 2.170135 1.093037 2.158187 36 H 8.081197 5.685934 5.840071 4.953262 5.697631 37 H 8.535359 6.468675 6.753611 6.299208 7.052411 38 H 9.998878 8.254121 8.482629 8.257793 8.857624 39 H 8.556091 7.242493 6.880343 7.045020 7.164364 40 H 6.799420 5.117510 4.578762 4.582179 4.735832 41 H 3.864724 3.802704 2.723001 3.875161 3.838159 42 H 5.317822 6.094001 5.431360 6.189484 6.109396 43 H 4.862893 5.049456 4.694525 5.099560 5.379520 44 H 2.727588 1.090503 2.193517 2.810895 4.225617 45 H 3.309839 1.091113 2.181691 2.753365 4.188323 46 H 5.988900 4.210986 2.772475 2.166535 1.092402 47 H 6.772839 4.711445 3.507566 2.172247 1.092942 48 H 5.768962 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610126 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428919 2.797170 24 C 5.532207 4.942884 3.760031 2.451169 2.424745 25 C 4.148605 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201821 6.704984 27 C 4.868740 7.214200 6.515734 10.418638 7.308210 28 C 6.129056 8.515473 7.875038 11.750649 8.692785 29 C 6.577140 8.977074 8.523887 12.808934 9.494789 30 C 5.864820 8.201983 7.933819 12.641439 9.044798 31 C 4.514051 6.830256 6.574601 11.406287 7.713075 32 H 6.759473 7.928168 7.032807 8.803445 7.107659 33 H 5.676757 7.563821 7.156545 11.194112 8.009235 34 H 2.412189 4.131125 3.107942 7.020672 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824472 2.746878 2.727980 4.584390 2.163228 38 H 6.862351 5.077595 4.648219 2.673168 3.408995 39 H 6.175229 5.882380 4.631246 2.673440 3.409772 40 H 3.767015 4.026895 2.681408 4.593269 2.153017 41 H 4.889138 7.110090 6.236020 9.646339 6.839399 42 H 7.644926 10.048591 9.603846 13.824031 10.567394 43 H 6.510144 8.765868 8.639107 13.541961 9.826086 44 H 3.358993 5.079765 4.953011 9.799768 6.063340 45 H 2.559325 3.872736 3.486406 8.044742 4.415800 46 H 2.756281 4.797673 4.168665 8.517684 5.050025 47 H 2.702898 4.532630 4.420901 9.432834 5.596719 48 H 3.435155 5.726819 5.396809 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967882 8.999521 8.949006 7.849223 6.649394 27 C 8.626734 9.520290 9.268239 8.057041 6.988838 28 C 10.013031 10.904581 10.627081 9.395084 8.353990 29 C 10.780081 11.772770 11.621966 10.443735 9.319243 30 C 10.267453 11.363517 11.376712 10.291152 9.073519 31 C 8.911916 10.034640 10.110672 9.076488 7.823905 32 H 7.867472 8.299741 8.023400 7.273176 6.785186 33 H 9.013142 9.971202 10.031267 9.140911 8.092069 34 H 5.029528 5.920309 5.767781 4.661061 3.470609 35 H 6.797981 8.064118 8.383643 7.524494 6.151327 36 H 2.940055 4.261551 5.278872 5.290465 4.290564 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877715 3.395877 2.144933 1.084695 41 H 8.173963 8.951185 8.567426 7.305173 6.340701 42 H 11.858641 12.838864 12.658547 11.460500 10.359568 43 H 11.003381 12.152326 12.248317 11.207796 9.956589 44 H 7.008888 8.164272 8.484997 7.726840 6.498068 45 H 5.334518 6.432025 6.740161 6.042645 4.862038 46 H 6.414541 7.393460 7.255441 6.088990 4.861676 47 H 6.811020 7.960335 8.092214 7.109938 5.798121 48 H 7.817979 8.910326 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506532 5.411249 6.186128 6.971246 7.045936 33 H 3.029893 3.510058 3.877445 3.859463 3.416730 34 H 3.192568 3.612372 4.998972 5.878814 5.632070 35 H 2.761921 4.048136 5.009177 5.062401 4.102052 36 H 7.271797 8.289872 9.586883 10.019055 9.199667 37 H 8.272311 9.073218 10.446615 11.099597 10.462009 38 H 9.975136 10.539331 11.924616 12.764092 12.310546 39 H 8.075065 8.096476 9.378570 10.519691 10.509941 40 H 5.840178 6.067135 7.410117 8.421905 8.264999 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465033 5.683896 6.108658 5.413906 46 H 3.330018 3.685461 4.785997 5.491131 5.257616 47 H 4.009171 4.748935 5.679553 6.002381 5.433434 48 H 2.665081 3.207653 3.966911 4.283440 3.885790 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986977 4.937438 0.000000 35 H 2.822263 7.099924 4.713159 3.478064 0.000000 36 H 7.829444 8.733370 8.487894 5.171034 5.219397 37 H 9.082566 8.327719 9.186996 5.558388 6.815491 38 H 10.966871 9.048667 10.807309 6.942559 8.936771 39 H 9.374154 7.326340 9.422434 4.961492 8.060641 40 H 7.073704 6.437748 7.516891 2.702946 5.604251 41 H 3.371253 5.057014 4.095719 3.176301 4.531470 42 H 3.392062 7.728172 4.621494 6.934237 6.071577 43 H 2.137780 7.850296 3.939588 6.552773 4.572897 44 H 2.797607 5.163371 2.683800 3.641945 2.564583 45 H 4.096521 4.613902 3.792832 2.552913 3.055818 46 H 4.260040 7.310680 6.159212 2.615240 3.063802 47 H 4.433248 8.530173 6.745742 3.861945 2.517265 48 H 3.079507 7.764838 5.621642 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726950 2.462488 0.000000 39 H 6.304235 4.963954 4.307959 0.000000 40 H 4.757390 4.302303 4.962797 2.477710 0.000000 41 H 8.185292 8.731750 9.991238 7.242800 5.377144 42 H 11.087189 12.184120 13.834672 11.494215 9.442601 43 H 9.715098 11.114744 13.068658 11.478350 9.188137 44 H 5.965644 7.011447 8.965202 8.253518 6.074791 45 H 4.771467 5.428472 7.244050 6.627524 4.575458 46 H 5.813917 6.860720 8.424550 6.308422 3.967537 47 H 5.432666 7.011778 8.900374 7.515197 5.116862 48 H 6.732064 8.111576 9.907312 8.017842 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510141 0.000000 45 H 4.539569 7.164287 6.067818 1.773145 0.000000 46 H 3.523819 6.455027 6.092637 4.758719 4.400693 47 H 4.916961 6.925608 6.014277 4.911067 4.845062 48 H 3.563137 5.188306 4.586002 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573829945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029757050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000014 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 395. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3111 1499. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000291 -0.000003016 -0.000001842 2 9 -0.000000539 -0.000001576 -0.000001023 3 9 0.000002177 0.000002586 0.000001247 4 8 0.000000650 0.000000813 0.000000205 5 7 -0.000002131 0.000000726 0.000000762 6 7 -0.000002287 0.000001554 0.000001324 7 7 -0.000002695 0.000002177 0.000001861 8 7 0.000000316 -0.000000903 -0.000000751 9 7 0.000000096 0.000002023 0.000001215 10 6 -0.000002687 0.000002238 0.000001937 11 6 -0.000002515 0.000000986 0.000001219 12 6 -0.000001366 -0.000000361 -0.000000002 13 6 0.000000021 -0.000000039 -0.000000166 14 6 0.000000737 -0.000001367 -0.000000967 15 6 0.000002315 -0.000001077 -0.000001088 16 6 0.000000569 -0.000001694 -0.000000987 17 6 -0.000000417 -0.000002534 -0.000001571 18 6 0.000000115 -0.000001311 -0.000000914 19 6 0.000000145 0.000001419 0.000000908 20 6 0.000000037 -0.000000681 -0.000000463 21 6 -0.000000707 -0.000001027 -0.000000553 22 6 -0.000000616 -0.000000410 -0.000000136 23 6 0.000000099 0.000000708 0.000000457 24 6 0.000000784 0.000001142 0.000000610 25 6 0.000000754 0.000000423 0.000000120 26 6 0.000000560 0.000000092 0.000000098 27 6 0.000001139 0.000001218 0.000000669 28 6 0.000001356 0.000001611 0.000000778 29 6 0.000001131 0.000000836 0.000000329 30 6 0.000000456 -0.000000258 -0.000000178 31 6 0.000000182 -0.000000523 -0.000000415 32 1 -0.000002987 0.000003072 0.000002468 33 1 -0.000002310 0.000000718 0.000000812 34 1 0.000000572 0.000000376 0.000000216 35 1 0.000000341 -0.000002038 -0.000001315 36 1 -0.000000718 -0.000003150 -0.000001847 37 1 -0.000001312 -0.000001884 -0.000000951 38 1 -0.000001243 -0.000000665 -0.000000197 39 1 0.000001382 0.000001967 0.000000993 40 1 0.000001338 0.000000744 0.000000222 41 1 0.000001476 0.000001808 0.000000928 42 1 0.000001354 0.000001113 0.000000485 43 1 0.000000151 -0.000000843 -0.000000559 44 1 -0.000001802 -0.000001017 -0.000000283 45 1 -0.000001668 -0.000000606 -0.000000112 46 1 0.000002712 -0.000000440 -0.000000751 47 1 0.000002726 -0.000001953 -0.000001712 48 1 0.000002601 -0.000000979 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000053 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 24 DE= 0.00D+00 DEPred=-1.18D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00221 0.00301 0.00329 0.00439 0.00742 Eigenvalues --- 0.00860 0.00981 0.01378 0.01555 0.01649 Eigenvalues --- 0.01806 0.01889 0.02046 0.02064 0.02125 Eigenvalues --- 0.02136 0.02149 0.02168 0.02178 0.02185 Eigenvalues --- 0.02195 0.02202 0.02212 0.02217 0.02226 Eigenvalues --- 0.02231 0.02241 0.02245 0.02286 0.02346 Eigenvalues --- 0.02474 0.02493 0.02536 0.03214 0.04658 Eigenvalues --- 0.04744 0.04893 0.05192 0.05487 0.05547 Eigenvalues --- 0.05635 0.05997 0.06112 0.06750 0.07099 Eigenvalues --- 0.07274 0.08455 0.08499 0.09410 0.12591 Eigenvalues --- 0.14981 0.15608 0.15797 0.15913 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16011 Eigenvalues --- 0.16017 0.16075 0.16199 0.16769 0.18403 Eigenvalues --- 0.19193 0.20437 0.20947 0.22029 0.22092 Eigenvalues --- 0.22551 0.22939 0.23370 0.23591 0.23929 Eigenvalues --- 0.24184 0.24721 0.24962 0.24971 0.25026 Eigenvalues --- 0.25190 0.25397 0.25661 0.25830 0.26856 Eigenvalues --- 0.27807 0.28549 0.29593 0.30079 0.30477 Eigenvalues --- 0.31680 0.33333 0.34429 0.34482 0.34569 Eigenvalues --- 0.34588 0.34732 0.34840 0.34967 0.35294 Eigenvalues --- 0.35361 0.35390 0.35415 0.35436 0.35453 Eigenvalues --- 0.35659 0.35904 0.35942 0.36485 0.36943 Eigenvalues --- 0.40796 0.41218 0.41911 0.42186 0.42303 Eigenvalues --- 0.42942 0.43777 0.45369 0.46243 0.46458 Eigenvalues --- 0.46710 0.46966 0.47121 0.47310 0.47570 Eigenvalues --- 0.47831 0.48204 0.49401 0.50752 0.52370 Eigenvalues --- 0.52856 0.53982 0.54353 0.56012 0.59486 Eigenvalues --- 0.64334 0.67299 1.26306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.29554425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20906313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 -0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 -0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 -0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 -0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 -0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00001 -0.00001 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01000 D11 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D12 -3.05390 0.00000 0.00000 0.00000 0.00000 -3.05390 D13 0.09594 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55408 -0.00000 0.00000 -0.00001 -0.00001 -1.55409 D15 2.58968 -0.00000 0.00000 -0.00001 -0.00001 2.58967 D16 0.54081 -0.00000 0.00000 -0.00001 -0.00001 0.54080 D17 1.48017 -0.00000 0.00000 -0.00001 -0.00001 1.48015 D18 -0.65926 -0.00000 0.00000 -0.00002 -0.00002 -0.65928 D19 -2.70813 -0.00000 0.00000 -0.00002 -0.00002 -2.70815 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D24 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D25 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D26 -0.00881 0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13812 -0.00000 0.00000 0.00000 0.00000 -3.13812 D30 0.94503 -0.00000 0.00000 -0.00001 -0.00001 0.94503 D31 3.06729 -0.00000 0.00000 -0.00001 -0.00001 3.06729 D32 -1.10280 0.00000 0.00000 -0.00000 -0.00000 -1.10281 D33 3.06582 -0.00000 0.00000 -0.00000 -0.00000 3.06582 D34 -1.09511 -0.00000 0.00000 -0.00000 -0.00000 -1.09511 D35 1.01799 0.00000 0.00000 -0.00000 -0.00000 1.01798 D36 -1.11917 -0.00000 0.00000 -0.00000 -0.00000 -1.11918 D37 1.00309 0.00000 0.00000 -0.00000 -0.00000 1.00308 D38 3.11618 0.00000 0.00000 -0.00000 -0.00000 3.11617 D39 -1.04063 0.00000 0.00000 -0.00000 -0.00000 -1.04063 D40 1.07872 0.00000 0.00000 -0.00000 -0.00000 1.07872 D41 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D42 3.12850 0.00000 0.00000 -0.00000 -0.00000 3.12850 D43 -1.03534 -0.00000 0.00000 -0.00000 -0.00000 -1.03534 D44 1.03084 0.00000 0.00000 -0.00000 -0.00000 1.03084 D45 1.03249 -0.00000 0.00000 -0.00000 -0.00000 1.03248 D46 -3.13136 -0.00000 0.00000 -0.00000 -0.00000 -3.13136 D47 -1.06517 -0.00000 0.00000 -0.00000 -0.00000 -1.06518 D48 -0.03446 -0.00000 0.00000 0.00000 0.00000 -0.03445 D49 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 D50 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 D51 -1.06200 -0.00000 0.00000 -0.00000 -0.00000 -1.06200 D52 -2.14170 0.00000 0.00000 0.00000 0.00000 -2.14170 D53 1.03892 0.00000 0.00000 0.00000 0.00000 1.03892 D54 1.00601 0.00000 0.00000 -0.00000 -0.00000 1.00601 D55 3.10247 0.00000 0.00000 -0.00000 -0.00000 3.10247 D56 -1.08634 0.00000 0.00000 -0.00000 -0.00000 -1.08634 D57 -1.11341 -0.00000 0.00000 -0.00000 -0.00000 -1.11341 D58 0.98306 -0.00000 0.00000 -0.00000 -0.00000 0.98306 D59 3.07743 -0.00000 0.00000 -0.00000 -0.00000 3.07743 D60 3.09219 0.00000 0.00000 -0.00000 -0.00000 3.09219 D61 -1.09453 0.00000 0.00000 -0.00000 -0.00000 -1.09453 D62 0.99985 0.00000 0.00000 -0.00000 -0.00000 0.99985 D63 2.33840 0.00000 0.00000 0.00001 0.00001 2.33841 D64 -0.80512 0.00000 0.00000 0.00001 0.00001 -0.80511 D65 -1.81005 0.00000 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0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.007751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984555 6.706575 2 9 0 -2.013902 10.796829 2.824170 3 9 0 2.464214 9.475788 0.054679 4 8 0 1.049262 8.394193 4.507853 5 7 0 1.082887 11.160498 5.095211 6 7 0 2.109127 10.876170 5.923580 7 7 0 2.699898 12.491243 4.453082 8 7 0 -0.529463 7.361485 6.476718 9 7 0 3.814897 4.263605 11.912353 10 6 0 3.051025 11.701021 5.500397 11 6 0 1.453068 12.115829 4.224251 12 6 0 -0.144419 10.404217 5.144752 13 6 0 -0.083994 9.167703 4.205086 14 6 0 -1.387622 8.322164 4.372804 15 6 0 -1.376700 7.099896 3.447590 16 6 0 -1.519712 7.874382 5.800287 17 6 0 -2.201393 7.296830 8.062143 18 6 0 -0.888187 7.035688 7.764750 19 6 0 3.015962 4.735900 11.210894 20 6 0 0.111700 6.450423 8.664228 21 6 0 -0.089886 6.417053 10.052482 22 6 0 0.857214 5.852472 10.892011 23 6 0 2.034410 5.315565 10.349295 24 6 0 2.251700 5.350592 8.964499 25 6 0 1.295014 5.914485 8.134174 26 6 0 0.063128 9.644428 2.769079 27 6 0 1.203938 9.323243 2.033706 28 6 0 1.350980 9.800098 0.739058 29 6 0 0.394712 10.599310 0.128558 30 6 0 -0.748830 10.926075 0.851646 31 6 0 -0.893630 10.448153 2.145099 32 1 0 4.024545 11.737367 5.970451 33 1 0 0.791187 12.502603 3.462573 34 1 0 0.849605 7.941604 5.352550 35 1 0 -2.242407 8.956951 4.125580 36 1 0 -2.739531 7.104575 8.979823 37 1 0 -0.985661 6.851648 10.484770 38 1 0 0.697435 5.832003 11.965094 39 1 0 3.163592 4.934110 8.548902 40 1 0 1.454385 5.936724 7.061482 41 1 0 1.972790 8.705778 2.481427 42 1 0 0.543990 10.955173 -0.885126 43 1 0 -1.529218 11.547653 0.425438 44 1 0 -0.975081 11.057001 4.874439 45 1 0 -0.276059 10.079115 6.177954 46 1 0 -0.498537 6.482912 3.651311 47 1 0 -2.273883 6.495027 3.601594 48 1 0 -1.346517 7.412875 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893390 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241511 4.796112 0.000000 5 N 5.414371 3.857457 5.491199 2.828173 0.000000 6 N 5.918663 5.158682 6.044101 3.047591 1.349150 7 N 7.604257 5.267286 5.338020 4.417400 2.190420 8 N 2.553787 5.229364 7.394252 2.726772 4.352095 9 N 9.344814 12.619547 13.022888 8.918358 10.074941 10 C 7.199032 5.799416 5.912009 3.990903 2.080843 11 C 6.558819 3.964829 5.037614 3.754207 1.344717 12 C 4.052416 3.005697 5.794462 2.422955 1.442461 13 C 4.016652 2.878459 4.879974 1.405081 2.474907 14 C 2.854009 2.985709 5.900313 2.441686 3.831635 15 C 3.744830 3.802892 5.648834 2.946973 5.025207 16 C 1.735255 4.200261 7.172739 2.922365 4.250790 17 C 1.714922 6.302500 9.520253 4.940034 5.875126 18 C 2.541726 6.310527 8.754306 4.025745 5.293924 19 C 8.184068 11.505282 12.133923 7.885542 9.078205 20 C 3.979944 7.583910 9.423984 4.683237 5.988814 21 C 4.700435 8.667916 10.762683 5.995803 6.960618 22 C 6.075046 9.888379 11.539438 6.874206 7.863140 23 C 6.759568 10.151875 11.111764 6.676144 7.916693 24 C 6.290302 9.249892 9.820758 5.529110 7.077607 25 C 4.973004 7.936142 8.906635 4.399949 6.066378 26 C 5.254862 2.375945 3.627894 2.357729 2.957916 27 C 6.423559 3.626401 2.351194 2.647350 3.572530 28 C 7.602523 4.082106 1.346418 4.033785 4.571502 29 C 7.848568 3.620325 2.355970 4.946635 5.045410 30 C 6.926741 2.346904 3.614158 4.797021 4.627956 31 C 5.594082 1.355625 4.073139 3.684588 3.621769 32 H 7.994054 6.873611 6.522709 4.708324 3.122847 33 H 6.728629 3.344510 4.855344 4.247146 2.133505 34 H 4.076664 4.769139 5.747009 0.978883 3.237579 35 H 2.859032 2.265178 6.244494 3.361237 4.105287 36 H 2.451017 7.214661 10.599990 6.001381 6.793497 37 H 4.426876 8.677933 11.294890 6.499530 7.203639 38 H 6.776609 10.749759 12.580010 7.892974 8.702685 39 H 7.115645 9.692805 9.657525 5.724739 7.417899 40 H 4.911216 7.321506 7.914544 3.567113 5.593930 41 H 6.561617 4.514828 2.592975 2.248642 3.694515 42 H 8.887389 4.508521 2.599822 5.991506 6.008077 43 H 7.368717 2.559799 4.514153 5.767060 5.364677 44 H 4.108318 2.313102 6.128545 3.364951 2.072361 45 H 3.472947 3.844877 6.735547 2.717476 2.046571 46 H 4.221827 4.646544 5.538138 2.604293 5.144469 47 H 3.518547 4.379210 6.626847 3.933374 5.938469 48 H 4.646105 3.475038 4.927577 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429574 6.390484 0.000000 9 N 9.083010 11.161450 7.616853 0.000000 10 C 1.321603 1.358164 5.710049 9.849458 0.000000 11 C 2.203381 1.322076 5.622084 11.240221 2.086644 12 C 2.430592 3.595027 3.343742 9.959102 3.466848 13 C 3.268312 4.342519 2.936184 9.932446 4.233659 14 C 4.599468 5.839134 2.466940 10.019126 5.691197 15 C 5.704539 6.833468 3.156241 10.327121 6.707392 16 C 4.711094 6.398084 1.304307 8.879927 5.968646 17 C 5.997141 8.001868 2.305017 7.760174 7.317604 18 C 5.207984 7.321515 1.376174 6.856096 6.512297 19 C 8.153585 10.291416 6.471179 1.163359 9.006881 20 C 5.575670 7.805384 2.454857 5.389448 6.798399 21 C 6.462756 8.719631 3.724415 4.831541 7.648994 22 C 7.175663 9.430195 4.867731 3.509057 8.251535 23 C 7.107240 9.311205 5.075045 2.592278 8.082039 24 C 6.308687 8.458289 4.238822 3.509268 7.277834 25 C 5.492525 7.666673 2.858266 4.832168 6.595783 26 C 3.956536 4.229985 4.394267 11.252932 4.540616 27 C 4.285099 4.257640 5.156891 11.401960 4.591677 28 C 5.349018 4.780775 6.511808 12.710868 5.401297 29 C 6.049641 5.253076 7.185871 13.809295 6.093145 30 C 5.821935 5.226262 6.663021 13.695084 6.053951 31 C 4.845273 4.734390 5.331328 12.482712 5.328039 32 H 2.100639 2.150681 6.335900 9.550249 1.081672 33 H 3.230915 2.150446 6.104120 12.182885 3.146765 34 H 3.244094 4.993179 1.871395 8.084036 4.359050 35 H 5.084492 6.084806 3.317761 10.924846 6.118861 36 H 6.861124 8.893535 3.349020 7.722134 8.170939 37 H 6.824876 9.042656 4.066021 5.637492 8.040846 38 H 7.996023 10.236486 5.828109 3.490161 9.043067 39 H 6.581207 8.608194 4.881060 3.490927 7.422744 40 H 5.110933 7.163572 2.511483 5.648211 6.181696 41 H 4.071561 4.329648 4.902116 10.586247 4.387283 42 H 6.986729 5.958516 8.262181 14.807139 6.900465 43 H 6.627066 5.915885 7.425732 14.613902 6.837935 44 H 3.262780 3.967375 4.052494 10.891572 4.125059 45 H 2.527670 4.201174 2.745721 9.134517 3.762864 46 H 5.591408 6.853676 2.959015 9.579970 6.576258 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028821 6.809966 4.157436 11.270755 6.880028 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324812 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413981 2.953172 2.505721 1.501887 2.481021 17 C 7.162908 4.732670 4.781259 3.914684 4.691801 18 C 6.620004 4.331809 4.226515 3.661933 4.345186 19 C 10.281983 8.883462 8.850534 8.888887 9.227830 20 C 7.321850 5.299508 5.225500 4.916065 5.463557 21 C 8.296086 6.323469 6.462055 6.129625 6.763635 22 C 9.167536 7.399503 7.522739 7.323847 7.871839 23 C 9.170480 7.597956 7.554992 7.514544 7.902723 24 C 8.299169 6.772811 6.532826 6.569518 6.830932 25 C 7.332745 5.582679 5.284205 5.209737 5.523344 26 C 3.187049 2.502835 1.520207 2.534758 3.001354 27 C 3.557961 3.558817 2.529397 3.631766 3.688094 28 C 4.185642 4.691622 3.804264 4.784177 4.697604 29 C 4.493846 5.048854 4.347037 5.135731 5.138071 30 C 4.199801 4.366739 3.844403 4.425716 4.666132 31 C 3.551198 3.092114 2.557070 3.118739 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526872 4.801229 5.821444 34 H 4.365934 2.663780 1.921353 2.471824 3.048570 35 H 4.862590 2.744968 2.170135 1.093037 2.158187 36 H 8.081214 5.685949 5.840076 4.953261 5.697625 37 H 8.535403 6.468711 6.753632 6.299215 7.052406 38 H 9.998905 8.254145 8.482644 8.257798 8.857621 39 H 8.556027 7.242461 6.880324 7.045016 7.164374 40 H 6.799355 5.117472 4.578737 4.582174 4.735845 41 H 3.864711 3.802705 2.723000 3.875156 3.838152 42 H 5.317826 6.094004 5.431359 6.189482 6.109389 43 H 4.862903 5.049460 4.694526 5.099562 5.379517 44 H 2.727594 1.090503 2.193518 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753365 4.188322 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507565 2.172246 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201819 6.704984 27 C 4.868738 7.214200 6.515732 10.418633 7.308207 28 C 6.129054 8.515473 7.875036 11.750643 8.692782 29 C 6.577140 8.977077 8.523888 12.808930 9.494789 30 C 5.864822 8.201989 7.933822 12.641437 9.044799 31 C 4.514054 6.830263 6.574605 11.406287 7.713078 32 H 6.759467 7.928167 7.032796 8.803409 7.107640 33 H 5.676760 7.563839 7.156549 11.194096 8.009232 34 H 2.412189 4.131128 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889133 7.110086 6.236016 9.646333 6.839394 42 H 7.644926 10.048593 9.603846 13.824026 10.567393 43 H 6.510147 8.765876 8.639112 13.541960 9.826089 44 H 3.359001 5.079782 4.953020 9.799765 6.063345 45 H 2.559327 3.872749 3.486412 8.044739 4.415803 46 H 2.756281 4.797668 4.168665 8.517690 5.050027 47 H 2.702896 4.532620 4.420898 9.432839 5.596719 48 H 3.435155 5.726814 5.396808 10.189073 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999530 8.949004 7.849211 6.649381 27 C 8.626742 9.520296 9.268235 8.057025 6.988822 28 C 10.013039 10.904587 10.627077 9.395067 8.353973 29 C 10.780091 11.772778 11.621963 10.443720 9.319228 30 C 10.267466 11.363527 11.376711 10.291140 9.073508 31 C 8.911929 10.034651 10.110673 9.076478 7.823895 32 H 7.867481 8.299742 8.023368 7.273114 6.785130 33 H 9.013163 9.971217 10.031254 9.140873 8.092034 34 H 5.029539 5.920318 5.767781 4.661050 3.470596 35 H 6.797985 8.064120 8.383643 7.524491 6.151323 36 H 2.940051 4.261549 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951190 8.567420 7.305155 6.340682 42 H 11.858651 12.838872 12.658544 11.460485 10.359553 43 H 11.003395 12.152337 12.248318 11.207786 9.956580 44 H 7.008910 8.164289 8.484996 7.726824 6.498052 45 H 5.334541 6.432041 6.740160 6.042626 4.862018 46 H 6.414539 7.393460 7.255446 6.089000 4.861686 47 H 6.811012 7.960329 8.092218 7.109950 5.798133 48 H 7.817979 8.910327 8.888744 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506541 5.411264 6.186149 6.971268 7.045954 33 H 3.029879 3.510036 3.877426 3.859453 3.416728 34 H 3.192566 3.612368 4.998969 5.878811 5.632068 35 H 2.761922 4.048136 5.009178 5.062403 4.102056 36 H 7.271802 8.289872 9.586883 10.019059 9.199674 37 H 8.272332 9.073235 10.446634 11.099618 10.462032 38 H 9.975150 10.539343 11.924629 12.764107 12.310563 39 H 8.075044 8.096450 9.378543 10.519666 10.509921 40 H 5.840153 6.067105 7.410088 8.421879 8.264976 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739669 3.977915 4.908334 4.960766 4.031277 45 H 3.453178 4.465034 5.683898 6.108660 5.413909 46 H 3.330014 3.685451 4.785986 5.491122 5.257611 47 H 4.009169 4.748928 5.679546 6.002375 5.433432 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362691 0.000000 33 H 2.965655 4.162889 0.000000 34 H 4.428250 4.986968 4.937422 0.000000 35 H 2.822267 7.099926 4.713165 3.478063 0.000000 36 H 7.829452 8.733372 8.487916 5.171037 5.219397 37 H 9.082589 8.327753 9.187042 5.558407 6.815498 38 H 10.966888 9.048686 10.807338 6.942572 8.936775 39 H 9.374135 7.326250 9.422374 4.961474 8.060636 40 H 7.073683 6.437664 7.516831 2.702915 5.604245 41 H 3.371253 5.057027 4.095695 3.176295 4.531469 42 H 3.392062 7.728197 4.621486 6.934234 6.071579 43 H 2.137780 7.850315 3.939593 6.552772 4.572901 44 H 2.797611 5.163371 2.683809 3.641946 2.564589 45 H 4.096523 4.613897 3.792836 2.552913 3.055817 46 H 4.260037 7.310676 6.159196 2.615241 3.063802 47 H 4.433248 8.530170 6.745736 3.861945 2.517265 48 H 3.079505 7.764842 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726945 2.462488 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185290 8.731765 9.991249 7.242772 5.377110 42 H 11.087192 12.184140 13.834687 11.494190 9.442575 43 H 9.715107 11.114768 13.068676 11.478331 9.188117 44 H 5.965663 7.011485 8.965227 8.253489 6.074759 45 H 4.771483 5.428512 7.244076 6.627493 4.575420 46 H 5.813910 6.860715 8.424548 6.308436 3.967554 47 H 5.432654 7.011763 8.900363 7.515215 5.116885 48 H 6.732058 8.111574 9.907312 8.017851 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957393 4.510146 0.000000 45 H 4.539569 7.164290 6.067821 1.773145 0.000000 46 H 3.523808 6.455017 6.092632 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911072 4.845062 48 H 3.563132 5.188298 4.585997 4.420078 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573615131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029542353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1611 1395. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000215 -0.000002999 -0.000001894 2 9 -0.000000316 -0.000001681 -0.000000913 3 9 0.000002213 0.000002602 0.000001219 4 8 0.000000653 0.000000696 0.000000423 5 7 -0.000002038 0.000001056 0.000000797 6 7 -0.000002044 0.000001311 0.000001251 7 7 -0.000002937 0.000002262 0.000001786 8 7 0.000000303 -0.000000788 -0.000000569 9 7 0.000000112 0.000002015 0.000001217 10 6 -0.000002776 0.000002179 0.000002132 11 6 -0.000002427 0.000000960 0.000001082 12 6 -0.000001507 -0.000000550 -0.000000064 13 6 0.000000250 -0.000000086 -0.000000222 14 6 0.000000762 -0.000001292 -0.000000893 15 6 0.000002303 -0.000001089 -0.000001069 16 6 0.000000365 -0.000001725 -0.000001163 17 6 -0.000000369 -0.000002482 -0.000001622 18 6 0.000000098 -0.000001506 -0.000000857 19 6 0.000000192 0.000001381 0.000000958 20 6 0.000000016 -0.000000634 -0.000000357 21 6 -0.000000711 -0.000001023 -0.000000671 22 6 -0.000000549 -0.000000388 -0.000000138 23 6 -0.000000053 0.000000782 0.000000472 24 6 0.000000765 0.000001112 0.000000505 25 6 0.000000794 0.000000405 0.000000160 26 6 0.000000397 0.000000230 -0.000000045 27 6 0.000001290 0.000001259 0.000000480 28 6 0.000001316 0.000001535 0.000000952 29 6 0.000001170 0.000000878 0.000000232 30 6 0.000000500 -0.000000246 -0.000000246 31 6 -0.000000078 -0.000000557 -0.000000203 32 1 -0.000002975 0.000003096 0.000002466 33 1 -0.000002259 0.000000697 0.000000883 34 1 0.000000586 0.000000395 0.000000309 35 1 0.000000335 -0.000001933 -0.000001358 36 1 -0.000000647 -0.000003141 -0.000001839 37 1 -0.000001290 -0.000001854 -0.000000956 38 1 -0.000001222 -0.000000653 -0.000000202 39 1 0.000001384 0.000001929 0.000001008 40 1 0.000001323 0.000000699 0.000000225 41 1 0.000001413 0.000001869 0.000000881 42 1 0.000001351 0.000001126 0.000000476 43 1 0.000000128 -0.000000831 -0.000000562 44 1 -0.000001900 -0.000001015 -0.000000425 45 1 -0.000001722 -0.000000596 -0.000000073 46 1 0.000002703 -0.000000446 -0.000000765 47 1 0.000002716 -0.000001973 -0.000001726 48 1 0.000002597 -0.000000985 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000058 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 25 DE= -9.09D-13 DEPred=-1.01D-11 R= 9.02D-02 Trust test= 9.02D-02 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00302 0.00336 0.00468 0.00688 Eigenvalues --- 0.00872 0.00976 0.01415 0.01542 0.01649 Eigenvalues --- 0.01806 0.01891 0.02045 0.02064 0.02125 Eigenvalues --- 0.02135 0.02149 0.02169 0.02179 0.02184 Eigenvalues --- 0.02195 0.02202 0.02213 0.02217 0.02226 Eigenvalues --- 0.02231 0.02241 0.02245 0.02285 0.02339 Eigenvalues --- 0.02480 0.02493 0.02549 0.03215 0.04661 Eigenvalues --- 0.04739 0.04891 0.05198 0.05455 0.05550 Eigenvalues --- 0.05635 0.06007 0.06165 0.06728 0.07134 Eigenvalues --- 0.07232 0.08461 0.08498 0.09374 0.12573 Eigenvalues --- 0.14764 0.15645 0.15816 0.15918 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16016 0.16081 0.16204 0.16745 0.18411 Eigenvalues --- 0.19193 0.20455 0.21035 0.22028 0.22181 Eigenvalues --- 0.22614 0.22945 0.23351 0.23592 0.23929 Eigenvalues --- 0.24179 0.24712 0.24970 0.24976 0.25028 Eigenvalues --- 0.25170 0.25443 0.25686 0.25832 0.26927 Eigenvalues --- 0.27430 0.28653 0.29572 0.30087 0.30445 Eigenvalues --- 0.31541 0.33356 0.34421 0.34487 0.34568 Eigenvalues --- 0.34597 0.34737 0.34841 0.34955 0.35293 Eigenvalues --- 0.35360 0.35391 0.35411 0.35434 0.35456 Eigenvalues --- 0.35661 0.35904 0.35939 0.36484 0.36963 Eigenvalues --- 0.40786 0.41248 0.41969 0.42131 0.42312 Eigenvalues --- 0.42887 0.43721 0.45369 0.46287 0.46394 Eigenvalues --- 0.46741 0.46959 0.47127 0.47299 0.47604 Eigenvalues --- 0.47836 0.48221 0.49406 0.50770 0.52385 Eigenvalues --- 0.52941 0.54010 0.54397 0.56000 0.59521 Eigenvalues --- 0.64140 0.67232 1.26251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.34564739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26557519D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 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2.09345 A59 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.720190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984563 6.706576 2 9 0 -2.013901 10.796819 2.824172 3 9 0 2.464222 9.475804 0.054683 4 8 0 1.049266 8.394190 4.507855 5 7 0 1.082881 11.160501 5.095209 6 7 0 2.109128 10.876172 5.923569 7 7 0 2.699879 12.491262 4.453082 8 7 0 -0.529462 7.361480 6.476717 9 7 0 3.814889 4.263591 11.912353 10 6 0 3.051017 11.701033 5.500388 11 6 0 1.453050 12.115841 4.224254 12 6 0 -0.144420 10.404213 5.144752 13 6 0 -0.083990 9.167698 4.205085 14 6 0 -1.387618 8.322158 4.372802 15 6 0 -1.376693 7.099890 3.447590 16 6 0 -1.519710 7.874378 5.800286 17 6 0 -2.201388 7.296839 8.062145 18 6 0 -0.888185 7.035689 7.764751 19 6 0 3.015956 4.735889 11.210895 20 6 0 0.111701 6.450422 8.664228 21 6 0 -0.089875 6.417076 10.052484 22 6 0 0.857224 5.852491 10.892014 23 6 0 2.034405 5.315558 10.349295 24 6 0 2.251685 5.350561 8.964498 25 6 0 1.295002 5.914457 8.134172 26 6 0 0.063132 9.644426 2.769079 27 6 0 1.203945 9.323248 2.033707 28 6 0 1.350986 9.800107 0.739060 29 6 0 0.394715 10.599316 0.128561 30 6 0 -0.748829 10.926075 0.851649 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024540 11.737382 5.970437 33 1 0 0.791162 12.502618 3.462584 34 1 0 0.849609 7.941601 5.352551 35 1 0 -2.242403 8.956944 4.125575 36 1 0 -2.739525 7.104590 8.979827 37 1 0 -0.985639 6.851693 10.484773 38 1 0 0.697453 5.832042 11.965098 39 1 0 3.163566 4.934057 8.548899 40 1 0 1.454363 5.936678 7.061478 41 1 0 1.972798 8.705785 2.481427 42 1 0 0.543993 10.955183 -0.885121 43 1 0 -1.529218 11.547651 0.425441 44 1 0 -0.975086 11.056992 4.874437 45 1 0 -0.276060 10.079112 6.177954 46 1 0 -0.498530 6.482906 3.651313 47 1 0 -2.273876 6.495020 3.601591 48 1 0 -1.346507 7.412867 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893378 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241510 4.796116 0.000000 5 N 5.414361 3.857452 5.491194 2.828178 0.000000 6 N 5.918659 5.158675 6.044084 3.047588 1.349151 7 N 7.604247 5.267277 5.338018 4.417412 2.190419 8 N 2.553787 5.229360 7.394257 2.726772 4.352100 9 N 9.344814 12.619545 13.022896 8.918358 10.074954 10 C 7.199026 5.799408 5.911995 3.990908 2.080843 11 C 6.558806 3.964821 5.037618 3.754219 1.344717 12 C 4.052405 3.005693 5.794459 2.422956 1.442461 13 C 4.016649 2.878457 4.879975 1.405081 2.474908 14 C 2.854010 2.985705 5.900316 2.441686 3.831635 15 C 3.744835 3.802890 5.648842 2.946973 5.025208 16 C 1.735255 4.200255 7.172742 2.922365 4.250790 17 C 1.714922 6.302490 9.520256 4.940032 5.875118 18 C 2.541726 6.310520 8.754310 4.025744 5.293924 19 C 8.184067 11.505280 12.133931 7.885543 9.078217 20 C 3.979944 7.583905 9.423989 4.683236 5.988817 21 C 4.700435 8.667903 10.762680 5.995794 6.960605 22 C 6.075047 9.888368 11.539436 6.874198 7.863131 23 C 6.759568 10.151872 11.111770 6.676145 7.916703 24 C 6.290301 9.249895 9.820774 5.529119 7.077634 25 C 4.973003 7.936146 8.906650 4.399959 6.066405 26 C 5.254858 2.375945 3.627894 2.357730 2.957913 27 C 6.423559 3.626400 2.351194 2.647353 3.572527 28 C 7.602523 4.082106 1.346418 4.033788 4.571497 29 C 7.848564 3.620325 2.355970 4.946638 5.045403 30 C 6.926735 2.346905 3.614158 4.797022 4.627949 31 C 5.594076 1.355625 4.073139 3.684589 3.621764 32 H 7.994051 6.873603 6.522689 4.708327 3.122847 33 H 6.728612 3.344503 4.855360 4.247162 2.133505 34 H 4.076663 4.769137 5.747014 0.978883 3.237585 35 H 2.859032 2.265172 6.244494 3.361237 4.105285 36 H 2.451018 7.214651 10.599993 6.001378 6.793487 37 H 4.426877 8.677913 11.294879 6.499514 7.203610 38 H 6.776610 10.749744 12.580003 7.892963 8.702667 39 H 7.115643 9.692815 9.657549 5.724756 7.417940 40 H 4.911214 7.321516 7.914570 3.567136 5.593974 41 H 6.561619 4.514828 2.592975 2.248646 3.694514 42 H 8.887386 4.508521 2.599822 5.991509 6.008070 43 H 7.368709 2.559799 4.514153 5.767061 5.364669 44 H 4.108303 2.313096 6.128542 3.364951 2.072361 45 H 3.472937 3.844873 6.735545 2.717476 2.046572 46 H 4.221833 4.646543 5.538149 2.604293 5.144472 47 H 3.518556 4.379206 6.626855 3.933374 5.938470 48 H 4.646110 3.475038 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429581 6.390494 0.000000 9 N 9.083027 11.161476 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849484 0.000000 11 C 2.203381 1.322076 5.622090 11.240240 2.086644 12 C 2.430593 3.595027 3.343742 9.959106 3.466849 13 C 3.268308 4.342523 2.936185 9.932447 4.233659 14 C 4.599467 5.839136 2.466940 10.019126 5.691198 15 C 5.704536 6.833473 3.156239 10.327116 6.707393 16 C 4.711097 6.398086 1.304307 8.879927 5.968649 17 C 5.997140 8.001862 2.305017 7.760173 7.317601 18 C 5.207989 7.321519 1.376173 6.856095 6.512303 19 C 8.153602 10.291441 6.471179 1.163359 9.006906 20 C 5.575679 7.805394 2.454857 5.389448 6.798411 21 C 6.462747 8.719620 3.724413 4.831541 7.648986 22 C 7.175659 9.430191 4.867730 3.509057 8.251533 23 C 7.107255 9.311226 5.075044 2.592278 8.082060 24 C 6.308720 8.458331 4.238824 3.509268 7.277877 25 C 5.492557 7.666712 2.858269 4.832167 6.595823 26 C 3.956527 4.229985 4.394268 11.252934 4.540610 27 C 4.285085 4.257641 5.156895 11.401965 4.591668 28 C 5.349002 4.780772 6.511811 12.710873 5.401284 29 C 6.049626 5.253068 7.185873 13.809299 6.093131 30 C 5.821923 5.226253 6.663021 13.695086 6.053938 31 C 4.845263 4.734383 5.331327 12.482713 5.328030 32 H 2.100639 2.150681 6.335911 9.550282 1.081672 33 H 3.230915 2.150446 6.104125 12.182902 3.146765 34 H 3.244096 4.993192 1.871396 8.084036 4.359058 35 H 5.084490 6.084802 3.317761 10.924846 6.118859 36 H 6.861121 8.893525 3.349020 7.722132 8.170934 37 H 6.824852 9.042626 4.066017 5.637492 8.040820 38 H 7.996009 10.236470 5.828107 3.490162 9.043053 39 H 6.581256 8.608256 4.881063 3.490926 7.422806 40 H 5.110984 7.163631 2.511487 5.648211 6.181755 41 H 4.071548 4.329654 4.902122 10.586253 4.387276 42 H 6.986713 5.958506 8.262183 14.807144 6.900449 43 H 6.627055 5.915873 7.425731 14.613903 6.837921 44 H 3.262782 3.967372 4.052493 10.891576 4.125059 45 H 2.527674 4.201174 2.745723 9.134521 3.762867 46 H 5.591406 6.853685 2.959012 9.579965 6.576262 47 H 6.617915 7.836976 3.472763 10.541399 7.685213 48 H 6.028816 6.809969 4.157434 11.270750 6.880026 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741676 2.544877 1.562854 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953170 2.505720 1.501887 2.481021 17 C 7.162898 4.732661 4.781256 3.914684 4.691805 18 C 6.620004 4.331805 4.226513 3.661933 4.345186 19 C 10.282000 8.883466 8.850535 8.888886 9.227826 20 C 7.321856 5.299507 5.225499 4.916065 5.463556 21 C 8.296072 6.323455 6.462046 6.129622 6.763636 22 C 9.167529 7.399492 7.522732 7.323844 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902719 24 C 8.299202 6.772827 6.532834 6.569520 6.830926 25 C 7.332776 5.582695 5.284215 5.209739 5.523338 26 C 3.187052 2.502833 1.520207 2.534758 3.001356 27 C 3.557967 3.558816 2.529398 3.631769 3.688099 28 C 4.185644 4.691620 3.804264 4.784179 4.697609 29 C 4.493843 5.048851 4.347037 5.135732 5.138076 30 C 4.199796 4.366736 3.844403 4.425715 4.666135 31 C 3.551194 3.092111 2.557070 3.118737 3.625007 32 H 3.131285 4.454136 5.157495 6.596033 7.552775 33 H 1.080664 2.847509 3.526880 4.801231 5.821451 34 H 4.365946 2.663781 1.921354 2.471825 3.048570 35 H 4.862586 2.744966 2.170135 1.093037 2.158187 36 H 8.081201 5.685938 5.840072 4.953262 5.697630 37 H 8.535371 6.468685 6.753617 6.299210 7.052409 38 H 9.998887 8.254128 8.482633 8.257794 8.857622 39 H 8.556076 7.242486 6.880339 7.045019 7.164366 40 H 6.799405 5.117501 4.578756 4.582178 4.735835 41 H 3.864721 3.802705 2.723001 3.875160 3.838158 42 H 5.317822 6.094001 5.431359 6.189483 6.109395 43 H 4.862895 5.049456 4.694525 5.099560 5.379519 44 H 2.727589 1.090503 2.193517 2.810896 4.225618 45 H 3.309839 1.091113 2.181691 2.753365 4.188322 46 H 5.988897 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711445 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610126 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263832 1.428919 2.797170 24 C 5.532207 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201821 6.704984 27 C 4.868740 7.214201 6.515734 10.418638 7.308210 28 C 6.129056 8.515473 7.875037 11.750649 8.692784 29 C 6.577140 8.977074 8.523887 12.808934 9.494790 30 C 5.864820 8.201984 7.933820 12.641439 9.044798 31 C 4.514051 6.830257 6.574601 11.406287 7.713076 32 H 6.759472 7.928168 7.032805 8.803440 7.107656 33 H 5.676758 7.563825 7.156546 11.194110 8.009235 34 H 2.412189 4.131126 3.107943 7.020672 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746876 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631246 2.673440 3.409772 40 H 3.767015 4.026897 2.681408 4.593269 2.153017 41 H 4.889138 7.110089 6.236020 9.646339 6.839399 42 H 7.644926 10.048591 9.603846 13.824031 10.567394 43 H 6.510144 8.765869 8.639108 13.541961 9.826086 44 H 3.358995 5.079769 4.953014 9.799768 6.063342 45 H 2.559326 3.872739 3.486408 8.044743 4.415802 46 H 2.756281 4.797672 4.168665 8.517685 5.050025 47 H 2.702897 4.532628 4.420900 9.432835 5.596719 48 H 3.435155 5.726818 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999524 8.949006 7.849220 6.649391 27 C 8.626737 9.520292 9.268239 8.057038 6.988835 28 C 10.013034 10.904583 10.627081 9.395081 8.353986 29 C 10.780084 11.772773 11.621966 10.443732 9.319240 30 C 10.267456 11.363520 11.376712 10.291149 9.073516 31 C 8.911919 10.034643 10.110672 9.076485 7.823902 32 H 7.867477 8.299745 8.023395 7.273164 6.785174 33 H 9.013148 9.971208 10.031265 9.140903 8.092061 34 H 5.029531 5.920311 5.767781 4.661058 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151326 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173966 8.951188 8.567426 7.305170 6.340697 42 H 11.858644 12.838867 12.658547 11.460497 10.359565 43 H 11.003384 12.152329 12.248317 11.207794 9.956587 44 H 7.008895 8.164277 8.484998 7.726837 6.498065 45 H 5.334525 6.432030 6.740162 6.042641 4.862034 46 H 6.414540 7.393459 7.255441 6.088991 4.861678 47 H 6.811018 7.960333 8.092214 7.109941 5.798123 48 H 7.817978 8.910326 8.888741 7.764261 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506533 5.411251 6.186132 6.971250 7.045939 33 H 3.029890 3.510053 3.877440 3.859460 3.416729 34 H 3.192568 3.612371 4.998972 5.878814 5.632070 35 H 2.761921 4.048136 5.009177 5.062401 4.102052 36 H 7.271798 8.289872 9.586883 10.019056 9.199668 37 H 8.272317 9.073223 10.446620 11.099603 10.462015 38 H 9.975140 10.539335 11.924621 12.764097 12.310551 39 H 8.075060 8.096470 9.378564 10.519685 10.509937 40 H 5.840172 6.067128 7.410110 8.421899 8.264993 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960762 4.031272 45 H 3.453177 4.465033 5.683897 6.108658 5.413906 46 H 3.330017 3.685459 4.785995 5.491129 5.257615 47 H 4.009170 4.748933 5.679552 6.002380 5.433433 48 H 2.665080 3.207651 3.966909 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362680 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986976 4.937435 0.000000 35 H 2.822263 7.099924 4.713160 3.478064 0.000000 36 H 7.829445 8.733371 8.487899 5.171035 5.219397 37 H 9.082572 8.327730 9.187008 5.558393 6.815492 38 H 10.966875 9.048675 10.807318 6.942562 8.936772 39 H 9.374150 7.326321 9.422421 4.961487 8.060640 40 H 7.073698 6.437729 7.516877 2.702938 5.604250 41 H 3.371253 5.057016 4.095713 3.176300 4.531470 42 H 3.392062 7.728177 4.621492 6.934237 6.071577 43 H 2.137780 7.850300 3.939589 6.552773 4.572897 44 H 2.797607 5.163371 2.683802 3.641946 2.564584 45 H 4.096521 4.613901 3.792833 2.552914 3.055818 46 H 4.260039 7.310678 6.159209 2.615240 3.063802 47 H 4.433247 8.530172 6.745740 3.861945 2.517265 48 H 3.079506 7.764838 5.621639 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185292 8.731755 9.991242 7.242795 5.377136 42 H 11.087189 12.184125 13.834676 11.494210 9.442595 43 H 9.715099 11.114750 13.068662 11.478345 9.188131 44 H 5.965649 7.011457 8.965209 8.253511 6.074783 45 H 4.771471 5.428483 7.244058 6.627518 4.575449 46 H 5.813915 6.860718 8.424549 6.308425 3.967541 47 H 5.432663 7.011774 8.900370 7.515201 5.116868 48 H 6.732063 8.111575 9.907311 8.017844 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957388 4.510141 0.000000 45 H 4.539569 7.164288 6.067818 1.773145 0.000000 46 H 3.523817 6.455026 6.092636 4.758719 4.400693 47 H 4.916959 6.925607 6.014276 4.911068 4.845062 48 H 3.563136 5.188304 4.586000 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574066516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029993600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1402. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3619 723. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000268 -0.000003014 -0.000001858 2 9 -0.000000549 -0.000001569 -0.000001014 3 9 0.000002127 0.000002598 0.000001278 4 8 0.000000631 0.000000797 0.000000238 5 7 -0.000002045 0.000000564 0.000000716 6 7 -0.000002340 0.000001616 0.000001375 7 7 -0.000002697 0.000002120 0.000001762 8 7 0.000000371 -0.000000912 -0.000000672 9 7 0.000000083 0.000002031 0.000001207 10 6 -0.000002713 0.000002247 0.000001945 11 6 -0.000002485 0.000001174 0.000001311 12 6 -0.000001373 -0.000000343 0.000000014 13 6 0.000000045 -0.000000115 -0.000000107 14 6 0.000000736 -0.000001332 -0.000000978 15 6 0.000002299 -0.000001138 -0.000001123 16 6 0.000000496 -0.000001657 -0.000001049 17 6 -0.000000372 -0.000002566 -0.000001536 18 6 0.000000079 -0.000001318 -0.000000918 19 6 0.000000316 0.000001313 0.000001053 20 6 0.000000017 -0.000000672 -0.000000451 21 6 -0.000000701 -0.000001042 -0.000000570 22 6 -0.000000784 -0.000000326 -0.000000078 23 6 0.000000037 0.000000749 0.000000388 24 6 0.000000815 0.000001137 0.000000452 25 6 0.000000728 0.000000451 0.000000130 26 6 0.000000581 0.000000098 0.000000068 27 6 0.000001131 0.000001223 0.000000656 28 6 0.000001436 0.000001587 0.000000736 29 6 0.000001114 0.000000834 0.000000346 30 6 0.000000439 -0.000000245 -0.000000199 31 6 0.000000171 -0.000000521 -0.000000410 32 1 -0.000002999 0.000003066 0.000002460 33 1 -0.000002308 0.000000704 0.000000814 34 1 0.000000554 0.000000435 0.000000176 35 1 0.000000352 -0.000002031 -0.000001310 36 1 -0.000000714 -0.000003141 -0.000001876 37 1 -0.000001290 -0.000001894 -0.000000951 38 1 -0.000001225 -0.000000678 -0.000000181 39 1 0.000001412 0.000001956 0.000001004 40 1 0.000001350 0.000000734 0.000000231 41 1 0.000001475 0.000001812 0.000000929 42 1 0.000001359 0.000001114 0.000000479 43 1 0.000000155 -0.000000840 -0.000000558 44 1 -0.000001800 -0.000001027 -0.000000281 45 1 -0.000001687 -0.000000618 -0.000000114 46 1 0.000002715 -0.000000440 -0.000000749 47 1 0.000002729 -0.000001944 -0.000001709 48 1 0.000002598 -0.000000976 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000051 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= 9.09D-13 DEPred=-7.72D-12 R=-1.18D-01 Trust test=-1.18D-01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00211 0.00290 0.00319 0.00427 0.00768 Eigenvalues --- 0.00860 0.00972 0.01383 0.01555 0.01649 Eigenvalues --- 0.01806 0.01891 0.02045 0.02064 0.02125 Eigenvalues --- 0.02136 0.02151 0.02169 0.02179 0.02184 Eigenvalues --- 0.02196 0.02202 0.02213 0.02217 0.02226 Eigenvalues --- 0.02231 0.02242 0.02245 0.02288 0.02369 Eigenvalues --- 0.02475 0.02506 0.02533 0.03238 0.04664 Eigenvalues --- 0.04754 0.04888 0.05200 0.05486 0.05549 Eigenvalues --- 0.05636 0.06003 0.06136 0.06753 0.07149 Eigenvalues --- 0.07300 0.08461 0.08498 0.09398 0.12608 Eigenvalues --- 0.14984 0.15638 0.15800 0.15926 0.15994 Eigenvalues --- 0.15999 0.16000 0.16002 0.16008 0.16009 Eigenvalues --- 0.16017 0.16089 0.16212 0.16771 0.18430 Eigenvalues --- 0.19211 0.20430 0.21082 0.22028 0.22104 Eigenvalues --- 0.22550 0.22936 0.23380 0.23597 0.23945 Eigenvalues --- 0.24194 0.24727 0.24968 0.24976 0.25028 Eigenvalues --- 0.25190 0.25447 0.25712 0.25836 0.26922 Eigenvalues --- 0.27890 0.28536 0.29605 0.30104 0.30472 Eigenvalues --- 0.31646 0.33359 0.34424 0.34478 0.34547 Eigenvalues --- 0.34592 0.34735 0.34849 0.34967 0.35292 Eigenvalues --- 0.35361 0.35390 0.35410 0.35436 0.35456 Eigenvalues --- 0.35663 0.35905 0.35944 0.36488 0.36996 Eigenvalues --- 0.41004 0.41246 0.41961 0.42225 0.42306 Eigenvalues --- 0.42980 0.43799 0.45371 0.46195 0.46374 Eigenvalues --- 0.46692 0.46940 0.47132 0.47315 0.47625 Eigenvalues --- 0.47838 0.48278 0.49415 0.50835 0.52377 Eigenvalues --- 0.52921 0.53977 0.54390 0.55969 0.59506 Eigenvalues --- 0.64280 0.67270 1.26257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.78215949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11322341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90260 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91041 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 -0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 -0.00000 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0.00000 0.00000 0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.401168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995388 7.984551 6.706573 2 9 0 -2.013901 10.796835 2.824173 3 9 0 2.464203 9.475779 0.054671 4 8 0 1.049261 8.394195 4.507851 5 7 0 1.082892 11.160495 5.095213 6 7 0 2.109124 10.876169 5.923592 7 7 0 2.699914 12.491228 4.453087 8 7 0 -0.529462 7.361490 6.476719 9 7 0 3.814899 4.263613 11.912355 10 6 0 3.051029 11.701011 5.500410 11 6 0 1.453083 12.115820 4.224250 12 6 0 -0.144417 10.404220 5.144751 13 6 0 -0.083994 9.167705 4.205084 14 6 0 -1.387623 8.322167 4.372805 15 6 0 -1.376703 7.099899 3.447590 16 6 0 -1.519712 7.874384 5.800287 17 6 0 -2.201394 7.296825 8.062141 18 6 0 -0.888187 7.035688 7.764749 19 6 0 3.015964 4.735908 11.210896 20 6 0 0.111700 6.450425 8.664227 21 6 0 -0.089894 6.417040 10.052480 22 6 0 0.857207 5.852460 10.892010 23 6 0 2.034411 5.315571 10.349296 24 6 0 2.251710 5.350613 8.964502 25 6 0 1.295024 5.914503 8.134176 26 6 0 0.063126 9.644429 2.769077 27 6 0 1.203933 9.323240 2.033702 28 6 0 1.350972 9.800093 0.739052 29 6 0 0.394704 10.599306 0.128554 30 6 0 -0.748835 10.926076 0.851645 31 6 0 -0.893632 10.448156 2.145099 32 1 0 4.024546 11.737355 5.970471 33 1 0 0.791209 12.502592 3.462564 34 1 0 0.849605 7.941608 5.352549 35 1 0 -2.242408 8.956955 4.125581 36 1 0 -2.739534 7.104566 8.979819 37 1 0 -0.985676 6.851621 10.484767 38 1 0 0.697421 5.831979 11.965091 39 1 0 3.163609 4.934145 8.548907 40 1 0 1.454401 5.936754 7.061485 41 1 0 1.972784 8.705774 2.481421 42 1 0 0.543980 10.955168 -0.885131 43 1 0 -1.529222 11.547655 0.425438 44 1 0 -0.975076 11.057007 4.874437 45 1 0 -0.276061 10.079118 6.177953 46 1 0 -0.498540 6.482914 3.651310 47 1 0 -2.273886 6.495031 3.601595 48 1 0 -1.346521 7.412878 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893392 0.000000 3 F 8.733768 5.428512 0.000000 4 O 4.621836 4.241511 4.796113 0.000000 5 N 5.414376 3.857460 5.491207 2.828169 0.000000 6 N 5.918662 5.158685 6.044122 3.047594 1.349150 7 N 7.604263 5.267294 5.338029 4.417390 2.190420 8 N 2.553787 5.229364 7.394251 2.726772 4.352090 9 N 9.344815 12.619547 13.022893 8.918360 10.074933 10 C 7.199033 5.799423 5.912030 3.990900 2.080843 11 C 6.558827 3.964835 5.037615 3.754197 1.344717 12 C 4.052422 3.005695 5.794464 2.422955 1.442461 13 C 4.016655 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985710 5.900311 2.441686 3.831634 15 C 3.744826 3.802894 5.648829 2.946974 5.025207 16 C 1.735255 4.200262 7.172737 2.922365 4.250789 17 C 1.714922 6.302502 9.520253 4.940036 5.875129 18 C 2.541727 6.310527 8.754306 4.025746 5.293922 19 C 8.184068 11.505282 12.133927 7.885544 9.078198 20 C 3.979944 7.583911 9.423985 4.683238 5.988809 21 C 4.700434 8.667920 10.762690 5.995809 6.960625 22 C 6.075046 9.888382 11.539446 6.874212 7.863144 23 C 6.759569 10.151875 11.111767 6.676146 7.916686 24 C 6.290303 9.249887 9.820756 5.529106 7.077589 25 C 4.973005 7.936137 8.906631 4.399943 6.066360 26 C 5.254863 2.375945 3.627894 2.357729 2.957919 27 C 6.423559 3.626401 2.351194 2.647351 3.572535 28 C 7.602523 4.082106 1.346417 4.033786 4.571509 29 C 7.848567 3.620325 2.355970 4.946636 5.045417 30 C 6.926742 2.346904 3.614158 4.797021 4.627963 31 C 5.594084 1.355625 4.073139 3.684588 3.621774 32 H 7.994052 6.873618 6.522736 4.708323 3.122847 33 H 6.728641 3.344518 4.855331 4.247133 2.133505 34 H 4.076665 4.769138 5.747010 0.978883 3.237573 35 H 2.859033 2.265179 6.244491 3.361237 4.105288 36 H 2.451017 7.214664 10.599990 6.001383 6.793501 37 H 4.426875 8.677941 11.294901 6.499540 7.203656 38 H 6.776608 10.749765 12.580021 7.892982 8.702695 39 H 7.115646 9.692797 9.657518 5.724731 7.417872 40 H 4.911218 7.321497 7.914534 3.567100 5.593900 41 H 6.561616 4.514828 2.592975 2.248643 3.694519 42 H 8.887388 4.508521 2.599822 5.991506 6.008086 43 H 7.368718 2.559799 4.514153 5.767060 5.364683 44 H 4.108329 2.313100 6.128545 3.364951 2.072362 45 H 3.472952 3.844873 6.735551 2.717477 2.046571 46 H 4.221824 4.646545 5.538132 2.604293 5.144467 47 H 3.518540 4.379212 6.626841 3.933374 5.938469 48 H 4.646101 3.475040 4.927571 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429566 6.390475 0.000000 9 N 9.082997 11.161430 7.616854 0.000000 10 C 1.321603 1.358164 5.710039 9.849438 0.000000 11 C 2.203381 1.322076 5.622077 11.240208 2.086644 12 C 2.430592 3.595027 3.343741 9.959101 3.466848 13 C 3.268315 4.342517 2.936184 9.932447 4.233660 14 C 4.599468 5.839133 2.466941 10.019128 5.691196 15 C 5.704541 6.833466 3.156242 10.327124 6.707392 16 C 4.711090 6.398081 1.304307 8.879928 5.968641 17 C 5.997138 8.001870 2.305017 7.760175 7.317600 18 C 5.207977 7.321509 1.376174 6.856096 6.512288 19 C 8.153573 10.291398 6.471180 1.163359 9.006861 20 C 5.575661 7.805374 2.454857 5.389449 6.798386 21 C 6.462757 8.719633 3.724416 4.831541 7.648993 22 C 7.175662 9.430193 4.867732 3.509057 8.251531 23 C 7.107227 9.311188 5.075045 2.592278 8.082020 24 C 6.308663 8.458258 4.238822 3.509269 7.277802 25 C 5.492501 7.666645 2.858266 4.832168 6.595753 26 C 3.956546 4.229989 4.394267 11.252934 4.540625 27 C 4.285114 4.257644 5.156891 11.401963 4.591691 28 C 5.349036 4.780785 6.511808 12.710871 5.401316 29 C 6.049657 5.253089 7.185870 13.809298 6.093164 30 C 5.821947 5.226275 6.663021 13.695086 6.053966 31 C 4.845281 4.734398 5.331328 12.482713 5.328049 32 H 2.100639 2.150681 6.335888 9.550223 1.081672 33 H 3.230914 2.150446 6.104116 12.182874 3.146765 34 H 3.244091 4.993167 1.871395 8.084038 4.359042 35 H 5.084492 6.084808 3.317761 10.924847 6.118862 36 H 6.861121 8.893538 3.349020 7.722135 8.170937 37 H 6.824887 9.042672 4.066024 5.637492 8.040858 38 H 7.996028 10.236493 5.828111 3.490161 9.043070 39 H 6.581175 8.608151 4.881059 3.490928 7.422701 40 H 5.110898 7.163531 2.511481 5.648211 6.181654 41 H 4.071578 4.329647 4.902116 10.586251 4.387295 42 H 6.986746 5.958531 8.262181 14.807142 6.900486 43 H 6.627077 5.915900 7.425732 14.613903 6.837950 44 H 3.262778 3.967377 4.052496 10.891573 4.125059 45 H 2.527666 4.201174 2.745719 9.134518 3.762862 46 H 5.591410 6.853670 2.959018 9.579975 6.576256 47 H 6.617917 7.836971 3.472766 10.541407 7.685210 48 H 6.028826 6.809966 4.157437 11.270759 6.880032 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324809 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811226 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953174 2.505721 1.501887 2.481021 17 C 7.162913 4.732676 4.781261 3.914684 4.691799 18 C 6.620002 4.331812 4.226516 3.661933 4.345185 19 C 10.281971 8.883461 8.850535 8.888888 9.227833 20 C 7.321844 5.299510 5.225501 4.916066 5.463558 21 C 8.296092 6.323479 6.462061 6.129627 6.763634 22 C 9.167539 7.399510 7.522744 7.323848 7.871839 23 C 9.170470 7.597955 7.554993 7.514545 7.902725 24 C 8.299145 6.772803 6.532822 6.569518 6.830937 25 C 7.332723 5.582670 5.284200 5.209736 5.523348 26 C 3.187049 2.502835 1.520207 2.534757 3.001353 27 C 3.557960 3.558819 2.529397 3.631764 3.688090 28 C 4.185644 4.691625 3.804264 4.784175 4.697599 29 C 4.493852 5.048856 4.347037 5.135729 5.138067 30 C 4.199809 4.366739 3.844403 4.425715 4.666131 31 C 3.551203 3.092114 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157499 6.596031 7.552775 33 H 1.080664 2.847510 3.526866 4.801229 5.821439 34 H 4.365924 2.663779 1.921353 2.471824 3.048571 35 H 4.862594 2.744968 2.170135 1.093037 2.158187 36 H 8.081221 5.685955 5.840079 4.953261 5.697621 37 H 8.535421 6.468728 6.753643 6.299218 7.052404 38 H 9.998915 8.254158 8.482652 8.257800 8.857620 39 H 8.555992 7.242446 6.880316 7.045015 7.164381 40 H 6.799321 5.117454 4.578726 4.582172 4.735852 41 H 3.864706 3.802708 2.723001 3.875154 3.838148 42 H 5.317833 6.094006 5.431359 6.189481 6.109386 43 H 4.862913 5.049460 4.694526 5.099561 5.379517 44 H 2.727597 1.090503 2.193518 2.810903 4.225624 45 H 3.309841 1.091112 2.181690 2.753363 4.188321 46 H 5.988883 4.210986 2.772475 2.166535 1.092402 47 H 6.772833 4.711447 3.507565 2.172246 1.092942 48 H 5.768954 4.233567 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610128 5.692743 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032145 2.500742 3.716785 1.403211 22 C 5.971898 4.410146 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942887 3.760032 2.451170 2.424746 25 C 4.148603 3.760444 2.481923 3.717113 1.403004 26 C 3.850542 6.217381 5.715529 10.201821 6.704985 27 C 4.868737 7.214201 6.515733 10.418636 7.308208 28 C 6.129053 8.515474 7.875036 11.750647 8.692783 29 C 6.577139 8.977077 8.523888 12.808933 9.494789 30 C 5.864822 8.201990 7.933823 12.641439 9.044800 31 C 4.514054 6.830265 6.574606 11.406288 7.713079 32 H 6.759461 7.928160 7.032785 8.803384 7.107624 33 H 5.676761 7.563847 7.156550 11.194086 8.009229 34 H 2.412189 4.131129 3.107945 7.020674 3.706122 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611657 2.942284 37 H 4.824478 2.746870 2.727981 4.584390 2.163228 38 H 6.862354 5.077590 4.648219 2.673168 3.408995 39 H 6.175226 5.882385 4.631246 2.673441 3.409773 40 H 3.767012 4.026902 2.681410 4.593269 2.153018 41 H 4.889132 7.110087 6.236017 9.646336 6.839395 42 H 7.644925 10.048593 9.603846 13.824029 10.567394 43 H 6.510147 8.765877 8.639112 13.541962 9.826089 44 H 3.359005 5.079791 4.953026 9.799766 6.063348 45 H 2.559326 3.872755 3.486415 8.044740 4.415805 46 H 2.756281 4.797665 4.168665 8.517694 5.050029 47 H 2.702895 4.532615 4.420897 9.432841 5.596719 48 H 3.435155 5.726812 5.396808 10.189077 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967900 8.999536 8.949006 7.849207 6.649377 27 C 8.626749 9.520303 9.268237 8.057022 6.988818 28 C 10.013046 10.904594 10.627079 9.395064 8.353969 29 C 10.780097 11.772784 11.621965 10.443717 9.319224 30 C 10.267472 11.363532 11.376713 10.291137 9.073504 31 C 8.911934 10.034656 10.110673 9.076474 7.823891 32 H 7.867476 8.299734 8.023345 7.273077 6.785095 33 H 9.013173 9.971222 10.031246 9.140852 8.092014 34 H 5.029545 5.920323 5.767782 4.661047 3.470590 35 H 6.797986 8.064122 8.383644 7.524490 6.151322 36 H 2.940048 4.261547 5.278875 5.290472 4.290573 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173976 8.951197 8.567423 7.305152 6.340678 42 H 11.858657 12.838878 12.658546 11.460482 10.359549 43 H 11.003400 12.152342 12.248318 11.207782 9.956576 44 H 7.008921 8.164298 8.484998 7.726818 6.498046 45 H 5.334551 6.432050 6.740161 6.042618 4.862009 46 H 6.414539 7.393460 7.255449 6.089006 4.861692 47 H 6.811008 7.960326 8.092220 7.109957 5.798139 48 H 7.817979 8.910328 8.888747 7.764271 6.488129 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506552 5.411281 6.186172 6.971291 7.045972 33 H 3.029872 3.510023 3.877415 3.859448 3.416729 34 H 3.192566 3.612368 4.998969 5.878811 5.632068 35 H 2.761922 4.048134 5.009176 5.062401 4.102055 36 H 7.271803 8.289873 9.586884 10.019059 9.199675 37 H 8.272342 9.073246 10.446644 11.099628 10.462041 38 H 9.975159 10.539353 11.924639 12.764116 12.310571 39 H 8.075036 8.096443 9.378536 10.519659 10.509914 40 H 5.840143 6.067094 7.410078 8.421870 8.264968 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977915 4.908334 4.960765 4.031275 45 H 3.453178 4.465036 5.683901 6.108661 5.413908 46 H 3.330012 3.685447 4.785981 5.491118 5.257609 47 H 4.009168 4.748925 5.679541 6.002372 5.433430 48 H 2.665078 3.207643 3.966899 4.283429 3.885783 31 32 33 34 35 31 C 0.000000 32 H 6.362703 0.000000 33 H 2.965655 4.162889 0.000000 34 H 4.428250 4.986961 4.937411 0.000000 35 H 2.822266 7.099927 4.713170 3.478063 0.000000 36 H 7.829454 8.733366 8.487928 5.171039 5.219397 37 H 9.082599 8.327761 9.187063 5.558416 6.815501 38 H 10.966895 9.048686 10.807351 6.942580 8.936777 39 H 9.374128 7.326201 9.422343 4.961466 8.060634 40 H 7.073674 6.437619 7.516800 2.702902 5.604243 41 H 3.371253 5.057043 4.095679 3.176296 4.531467 42 H 3.392062 7.728223 4.621482 6.934234 6.071577 43 H 2.137780 7.850332 3.939599 6.552772 4.572901 44 H 2.797609 5.163370 2.683815 3.641945 2.564592 45 H 4.096522 4.613894 3.792839 2.552913 3.055814 46 H 4.260037 7.310675 6.159188 2.615243 3.063802 47 H 4.433247 8.530170 6.745734 3.861945 2.517265 48 H 3.079504 7.764847 5.621625 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324837 0.000000 38 H 4.726942 2.462487 0.000000 39 H 6.304245 4.963953 4.307959 0.000000 40 H 4.757402 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731776 9.991259 7.242764 5.377098 42 H 11.087192 12.184150 13.834696 11.494183 9.442566 43 H 9.715108 11.114777 13.068683 11.478324 9.188109 44 H 5.965673 7.011504 8.965241 8.253477 6.074745 45 H 4.771489 5.428530 7.244089 6.627480 4.575402 46 H 5.813907 6.860713 8.424547 6.308445 3.967564 47 H 5.432647 7.011754 8.900358 7.515225 5.116897 48 H 6.732055 8.111573 9.907312 8.017857 5.634463 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957392 4.510144 0.000000 45 H 4.539573 7.164292 6.067820 1.773145 0.000000 46 H 3.523803 6.455013 6.092631 4.758724 4.400693 47 H 4.916948 6.925598 6.014276 4.911075 4.845060 48 H 3.563128 5.188294 4.585996 4.420079 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572391492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028318882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000021 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2924 2787. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2753 383. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000179 -0.000003046 -0.000001849 2 9 -0.000000353 -0.000001670 -0.000000925 3 9 0.000002242 0.000002602 0.000001203 4 8 0.000000677 0.000000707 0.000000293 5 7 -0.000002253 0.000001219 0.000000864 6 7 -0.000001858 0.000001190 0.000001186 7 7 -0.000002990 0.000002294 0.000001957 8 7 0.000000295 -0.000000777 -0.000000660 9 7 0.000000073 0.000002038 0.000001181 10 6 -0.000002748 0.000002231 0.000002089 11 6 -0.000002313 0.000000819 0.000000957 12 6 -0.000001553 -0.000000614 -0.000000064 13 6 0.000000272 -0.000000042 -0.000000258 14 6 0.000000766 -0.000001304 -0.000000874 15 6 0.000002309 -0.000001031 -0.000001008 16 6 0.000000365 -0.000001755 -0.000001200 17 6 -0.000000482 -0.000002429 -0.000001673 18 6 0.000000078 -0.000001510 -0.000000783 19 6 0.000000172 0.000001398 0.000000934 20 6 0.000000059 -0.000000653 -0.000000307 21 6 -0.000000723 -0.000001012 -0.000000709 22 6 -0.000000407 -0.000000454 -0.000000179 23 6 -0.000000100 0.000000797 0.000000506 24 6 0.000000760 0.000001101 0.000000593 25 6 0.000000801 0.000000398 0.000000166 26 6 0.000000384 0.000000232 0.000000027 27 6 0.000001336 0.000001257 0.000000448 28 6 0.000001210 0.000001570 0.000000998 29 6 0.000001198 0.000000867 0.000000235 30 6 0.000000563 -0.000000263 -0.000000284 31 6 -0.000000079 -0.000000542 -0.000000218 32 1 -0.000002999 0.000003103 0.000002459 33 1 -0.000002287 0.000000702 0.000000877 34 1 0.000000610 0.000000340 0.000000399 35 1 0.000000325 -0.000001923 -0.000001353 36 1 -0.000000615 -0.000003139 -0.000001840 37 1 -0.000001290 -0.000001838 -0.000000952 38 1 -0.000001214 -0.000000642 -0.000000210 39 1 0.000001367 0.000001923 0.000001016 40 1 0.000001313 0.000000694 0.000000203 41 1 0.000001422 0.000001857 0.000000895 42 1 0.000001341 0.000001122 0.000000501 43 1 0.000000121 -0.000000834 -0.000000558 44 1 -0.000001903 -0.000000994 -0.000000458 45 1 -0.000001723 -0.000000565 -0.000000035 46 1 0.000002706 -0.000000449 -0.000000766 47 1 0.000002709 -0.000001990 -0.000001734 48 1 0.000002598 -0.000000983 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000069 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 27 DE= -3.59D-11 DEPred=-1.40D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00300 0.00333 0.00455 0.00681 Eigenvalues --- 0.00873 0.00972 0.01431 0.01541 0.01649 Eigenvalues --- 0.01806 0.01893 0.02045 0.02064 0.02125 Eigenvalues --- 0.02136 0.02148 0.02169 0.02178 0.02183 Eigenvalues --- 0.02196 0.02203 0.02214 0.02217 0.02226 Eigenvalues --- 0.02231 0.02241 0.02245 0.02285 0.02362 Eigenvalues --- 0.02481 0.02505 0.02584 0.03240 0.04667 Eigenvalues --- 0.04752 0.04892 0.05203 0.05455 0.05548 Eigenvalues --- 0.05635 0.06006 0.06178 0.06722 0.07184 Eigenvalues --- 0.07233 0.08453 0.08500 0.09367 0.12573 Eigenvalues --- 0.14660 0.15669 0.15796 0.15920 0.15991 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16016 0.16089 0.16208 0.16763 0.18424 Eigenvalues --- 0.19165 0.20481 0.21089 0.22026 0.22159 Eigenvalues --- 0.22590 0.22938 0.23365 0.23592 0.23941 Eigenvalues --- 0.24185 0.24715 0.24972 0.24979 0.25029 Eigenvalues --- 0.25175 0.25485 0.25723 0.25836 0.26977 Eigenvalues --- 0.27565 0.28608 0.29585 0.30111 0.30449 Eigenvalues --- 0.31514 0.33383 0.34414 0.34482 0.34548 Eigenvalues --- 0.34594 0.34741 0.34852 0.34954 0.35291 Eigenvalues --- 0.35360 0.35390 0.35413 0.35435 0.35458 Eigenvalues --- 0.35662 0.35905 0.35944 0.36493 0.37004 Eigenvalues --- 0.40750 0.41280 0.41996 0.42218 0.42313 Eigenvalues --- 0.42896 0.43711 0.45370 0.46227 0.46360 Eigenvalues --- 0.46725 0.46939 0.47136 0.47281 0.47650 Eigenvalues --- 0.47837 0.48191 0.49406 0.50817 0.52383 Eigenvalues --- 0.52813 0.54028 0.54406 0.55978 0.59493 Eigenvalues --- 0.64054 0.67232 1.26197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.12554852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27989446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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2.09345 A59 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.087227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984562 6.706576 2 9 0 -2.013901 10.796820 2.824171 3 9 0 2.464224 9.475805 0.054685 4 8 0 1.049265 8.394189 4.507855 5 7 0 1.082880 11.160501 5.095209 6 7 0 2.109129 10.876172 5.923566 7 7 0 2.699877 12.491264 4.453081 8 7 0 -0.529462 7.361479 6.476717 9 7 0 3.814890 4.263591 11.912352 10 6 0 3.051017 11.701034 5.500385 11 6 0 1.453048 12.115842 4.224254 12 6 0 -0.144420 10.404212 5.144753 13 6 0 -0.083990 9.167698 4.205086 14 6 0 -1.387619 8.322158 4.372802 15 6 0 -1.376693 7.099890 3.447589 16 6 0 -1.519711 7.874377 5.800286 17 6 0 -2.201389 7.296839 8.062145 18 6 0 -0.888186 7.035688 7.764750 19 6 0 3.015956 4.735889 11.210894 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089874 6.417078 10.052485 22 6 0 0.857225 5.852494 10.892014 23 6 0 2.034405 5.315558 10.349295 24 6 0 2.251684 5.350558 8.964497 25 6 0 1.295000 5.914454 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323248 2.033709 28 6 0 1.350988 9.800107 0.739062 29 6 0 0.394717 10.599316 0.128562 30 6 0 -0.748827 10.926075 0.851649 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024541 11.737383 5.970432 33 1 0 0.791158 12.502619 3.462585 34 1 0 0.849608 7.941600 5.352551 35 1 0 -2.242404 8.956944 4.125576 36 1 0 -2.739525 7.104588 8.979827 37 1 0 -0.985636 6.851697 10.484773 38 1 0 0.697456 5.832046 11.965099 39 1 0 3.163564 4.934053 8.548898 40 1 0 1.454361 5.936674 7.061477 41 1 0 1.972798 8.705785 2.481430 42 1 0 0.543996 10.955183 -0.885120 43 1 0 -1.529217 11.547651 0.425441 44 1 0 -0.975086 11.056992 4.874439 45 1 0 -0.276058 10.079111 6.177955 46 1 0 -0.498531 6.482906 3.651313 47 1 0 -2.273877 6.495020 3.601590 48 1 0 -1.346507 7.412868 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893380 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796115 0.000000 5 N 5.414362 3.857452 5.491192 2.828178 0.000000 6 N 5.918661 5.158676 6.044079 3.047587 1.349151 7 N 7.604248 5.267276 5.338016 4.417414 2.190420 8 N 2.553787 5.229361 7.394256 2.726772 4.352100 9 N 9.344814 12.619546 13.022893 8.918358 10.074954 10 C 7.199028 5.799408 5.911989 3.990908 2.080843 11 C 6.558806 3.964819 5.037617 3.754220 1.344717 12 C 4.052405 3.005695 5.794459 2.422956 1.442461 13 C 4.016649 2.878458 4.879975 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744835 3.802891 5.648842 2.946972 5.025208 16 C 1.735255 4.200256 7.172742 2.922365 4.250790 17 C 1.714922 6.302491 9.520255 4.940031 5.875119 18 C 2.541726 6.310521 8.754309 4.025743 5.293924 19 C 8.184067 11.505281 12.133928 7.885542 9.078217 20 C 3.979944 7.583906 9.423988 4.683236 5.988818 21 C 4.700435 8.667903 10.762677 5.995792 6.960603 22 C 6.075047 9.888368 11.539434 6.874197 7.863130 23 C 6.759567 10.151873 11.111768 6.676144 7.916703 24 C 6.290301 9.249897 9.820773 5.529119 7.077636 25 C 4.973003 7.936147 8.906649 4.399960 6.066407 26 C 5.254859 2.375945 3.627894 2.357730 2.957912 27 C 6.423560 3.626400 2.351194 2.647352 3.572525 28 C 7.602523 4.082106 1.346418 4.033787 4.571495 29 C 7.848565 3.620325 2.355970 4.946637 5.045401 30 C 6.926736 2.346904 3.614158 4.797022 4.627948 31 C 5.594077 1.355625 4.073139 3.684589 3.621763 32 H 7.994054 6.873602 6.522683 4.708327 3.122847 33 H 6.728611 3.344500 4.855362 4.247164 2.133505 34 H 4.076663 4.769138 5.747013 0.978883 3.237586 35 H 2.859032 2.265174 6.244495 3.361237 4.105285 36 H 2.451018 7.214652 10.599992 6.001378 6.793487 37 H 4.426877 8.677912 11.294876 6.499513 7.203608 38 H 6.776610 10.749744 12.580000 7.892961 8.702665 39 H 7.115643 9.692816 9.657548 5.724757 7.417943 40 H 4.911213 7.321518 7.914569 3.567138 5.593977 41 H 6.561619 4.514828 2.592975 2.248645 3.694512 42 H 8.887386 4.508521 2.599822 5.991508 6.008068 43 H 7.368711 2.559799 4.514153 5.767061 5.364668 44 H 4.108302 2.313099 6.128543 3.364951 2.072361 45 H 3.472938 3.844876 6.735544 2.717476 2.046572 46 H 4.221832 4.646544 5.538149 2.604293 5.144472 47 H 3.518557 4.379206 6.626855 3.933374 5.938470 48 H 4.646110 3.475038 4.927584 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390495 0.000000 9 N 9.083028 11.161478 7.616852 0.000000 10 C 1.321603 1.358164 5.710061 9.849487 0.000000 11 C 2.203381 1.322076 5.622091 11.240240 2.086644 12 C 2.430593 3.595027 3.343742 9.959105 3.466849 13 C 3.268307 4.342523 2.936185 9.932447 4.233658 14 C 4.599468 5.839136 2.466940 10.019126 5.691198 15 C 5.704536 6.833473 3.156239 10.327116 6.707393 16 C 4.711098 6.398087 1.304307 8.879927 5.968651 17 C 5.997142 8.001863 2.305017 7.760174 7.317604 18 C 5.207991 7.321520 1.376173 6.856095 6.512305 19 C 8.153603 10.291443 6.471179 1.163359 9.006908 20 C 5.575680 7.805396 2.454857 5.389448 6.798413 21 C 6.462747 8.719620 3.724412 4.831542 7.648987 22 C 7.175659 9.430191 4.867729 3.509057 8.251534 23 C 7.107256 9.311228 5.075044 2.592278 8.082063 24 C 6.308723 8.458335 4.238824 3.509268 7.277881 25 C 5.492560 7.666716 2.858269 4.832168 6.595827 26 C 3.956525 4.229984 4.394268 11.252933 4.540608 27 C 4.285081 4.257640 5.156894 11.401963 4.591665 28 C 5.348998 4.780770 6.511811 12.710871 5.401279 29 C 6.049622 5.253064 7.185872 13.809298 6.093126 30 C 5.821920 5.226250 6.663021 13.695085 6.053935 31 C 4.845262 4.734381 5.331327 12.482713 5.328028 32 H 2.100639 2.150681 6.335914 9.550285 1.081672 33 H 3.230915 2.150446 6.104125 12.182902 3.146765 34 H 3.244097 4.993194 1.871396 8.084036 4.359060 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861124 8.893526 3.349020 7.722132 8.170937 37 H 6.824850 9.042624 4.066017 5.637493 8.040819 38 H 7.996008 10.236469 5.828107 3.490162 9.043052 39 H 6.581259 8.608262 4.881063 3.490926 7.422812 40 H 5.110988 7.163637 2.511487 5.648211 6.181761 41 H 4.071544 4.329654 4.902120 10.586250 4.387273 42 H 6.986709 5.958502 8.262183 14.807142 6.900444 43 H 6.627053 5.915870 7.425731 14.613902 6.837918 44 H 3.262783 3.967371 4.052491 10.891574 4.125059 45 H 2.527675 4.201174 2.745723 9.134519 3.762867 46 H 5.591405 6.853686 2.959012 9.579965 6.576262 47 H 6.617915 7.836977 3.472763 10.541400 7.685213 48 H 6.028814 6.809968 4.157434 11.270750 6.880025 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620004 4.331804 4.226513 3.661932 4.345186 19 C 10.282001 8.883464 8.850534 8.888886 9.227826 20 C 7.321856 5.299506 5.225499 4.916065 5.463556 21 C 8.296071 6.323452 6.462045 6.129622 6.763636 22 C 9.167528 7.399490 7.522731 7.323844 7.871839 23 C 9.170495 7.597957 7.554992 7.514543 7.902719 24 C 8.299204 6.772827 6.532835 6.569520 6.830926 25 C 7.332779 5.582695 5.284215 5.209739 5.523337 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557966 3.558815 2.529397 3.631769 3.688099 28 C 4.185643 4.691620 3.804264 4.784179 4.697610 29 C 4.493841 5.048851 4.347037 5.135732 5.138076 30 C 4.199793 4.366736 3.844403 4.425716 4.666135 31 C 3.551192 3.092112 2.557070 3.118737 3.625007 32 H 3.131285 4.454136 5.157495 6.596033 7.552775 33 H 1.080664 2.847509 3.526881 4.801231 5.821451 34 H 4.365947 2.663782 1.921354 2.471825 3.048569 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081201 5.685937 5.840072 4.953262 5.697630 37 H 8.535368 6.468681 6.753614 6.299209 7.052410 38 H 9.998885 8.254125 8.482631 8.257794 8.857623 39 H 8.556080 7.242486 6.880340 7.045020 7.164366 40 H 6.799409 5.117503 4.578757 4.582178 4.735834 41 H 3.864721 3.802704 2.723001 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109395 43 H 4.862892 5.049457 4.694525 5.099560 5.379519 44 H 2.727589 1.090503 2.193516 2.810896 4.225618 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988898 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532207 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201821 6.704983 27 C 4.868740 7.214200 6.515733 10.418636 7.308209 28 C 6.129056 8.515473 7.875037 11.750647 8.692783 29 C 6.577140 8.977075 8.523887 12.808933 9.494789 30 C 5.864821 8.201984 7.933820 12.641438 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759474 7.928171 7.032808 8.803443 7.107659 33 H 5.676758 7.563825 7.156546 11.194111 8.009235 34 H 2.412189 4.131126 3.107943 7.020672 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631246 2.673440 3.409772 40 H 3.767015 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110089 6.236019 9.646337 6.839397 42 H 7.644927 10.048591 9.603845 13.824029 10.567394 43 H 6.510145 8.765870 8.639108 13.541961 9.826086 44 H 3.358994 5.079768 4.953012 9.799767 6.063340 45 H 2.559327 3.872739 3.486408 8.044741 4.415801 46 H 2.756281 4.797672 4.168665 8.517685 5.050025 47 H 2.702898 4.532628 4.420901 9.432835 5.596720 48 H 3.435155 5.726818 5.396809 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949005 7.849220 6.649391 27 C 8.626735 9.520290 9.268237 8.057037 6.988835 28 C 10.013032 10.904581 10.627080 9.395080 8.353986 29 C 10.780082 11.772771 11.621965 10.443732 9.319239 30 C 10.267456 11.363519 11.376711 10.291149 9.073517 31 C 8.911918 10.034642 10.110672 9.076486 7.823903 32 H 7.867478 8.299746 8.023399 7.273169 6.785180 33 H 9.013146 9.971206 10.031266 9.140905 8.092063 34 H 5.029529 5.920310 5.767780 4.661058 3.470606 35 H 6.797981 8.064118 8.383643 7.524493 6.151326 36 H 2.940054 4.261550 5.278871 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173963 8.951185 8.567424 7.305169 6.340696 42 H 11.858642 12.838865 12.658546 11.460496 10.359565 43 H 11.003384 12.152328 12.248317 11.207794 9.956587 44 H 7.008891 8.164274 8.484996 7.726836 6.498064 45 H 5.334522 6.432027 6.740160 6.042641 4.862034 46 H 6.414540 7.393460 7.255441 6.088991 4.861678 47 H 6.811019 7.960334 8.092215 7.109941 5.798123 48 H 7.817979 8.910326 8.888741 7.764261 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506531 5.411247 6.186126 6.971245 7.045935 33 H 3.029890 3.510054 3.877441 3.859460 3.416728 34 H 3.192568 3.612371 4.998971 5.878813 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102053 36 H 7.271798 8.289871 9.586883 10.019056 9.199669 37 H 8.272314 9.073220 10.446618 11.099601 10.462013 38 H 9.975138 10.539332 11.924618 12.764095 12.310549 39 H 8.075060 8.096470 9.378564 10.519685 10.509937 40 H 5.840173 6.067129 7.410111 8.421900 8.264994 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330017 3.685460 4.785995 5.491129 5.257615 47 H 4.009170 4.748934 5.679552 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283439 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986978 4.937437 0.000000 35 H 2.822264 7.099925 4.713159 3.478064 0.000000 36 H 7.829446 8.733375 8.487898 5.171034 5.219397 37 H 9.082570 8.327730 9.187004 5.558391 6.815492 38 H 10.966874 9.048676 10.807315 6.942561 8.936771 39 H 9.374150 7.326327 9.422424 4.961488 8.060640 40 H 7.073700 6.437735 7.516881 2.702940 5.604250 41 H 3.371253 5.057012 4.095715 3.176299 4.531470 42 H 3.392062 7.728171 4.621492 6.934236 6.071578 43 H 2.137780 7.850296 3.939587 6.552773 4.572898 44 H 2.797608 5.163371 2.683801 3.641945 2.564584 45 H 4.096522 4.613901 3.792832 2.552914 3.055820 46 H 4.260040 7.310679 6.159210 2.615240 3.063802 47 H 4.433247 8.530173 6.745740 3.861944 2.517264 48 H 3.079506 7.764837 5.621638 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991239 7.242794 5.377136 42 H 11.087190 12.184123 13.834674 11.494210 9.442596 43 H 9.715100 11.114749 13.068661 11.478346 9.188133 44 H 5.965647 7.011453 8.965206 8.253512 6.074784 45 H 4.771471 5.428479 7.244054 6.627518 4.575450 46 H 5.813915 6.860719 8.424549 6.308425 3.967540 47 H 5.432664 7.011775 8.900372 7.515201 5.116867 48 H 6.732063 8.111576 9.907312 8.017844 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523817 6.455026 6.092636 4.758719 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845063 48 H 3.563137 5.188305 4.586000 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574444618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030371646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000024 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1104 584. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000242 -0.000003009 -0.000001823 2 9 -0.000000538 -0.000001581 -0.000000941 3 9 0.000002131 0.000002596 0.000001282 4 8 0.000000677 0.000000738 0.000000318 5 7 -0.000002065 0.000000395 0.000000726 6 7 -0.000002371 0.000001681 0.000001450 7 7 -0.000002565 0.000001954 0.000001804 8 7 0.000000409 -0.000000883 -0.000000740 9 7 0.000000113 0.000002009 0.000001232 10 6 -0.000002711 0.000002387 0.000001824 11 6 -0.000002521 0.000001343 0.000001385 12 6 -0.000001351 -0.000000343 -0.000000044 13 6 -0.000000018 -0.000000169 -0.000000109 14 6 0.000000790 -0.000001295 -0.000000997 15 6 0.000002268 -0.000001148 -0.000001138 16 6 0.000000468 -0.000001669 -0.000001041 17 6 -0.000000385 -0.000002558 -0.000001561 18 6 0.000000023 -0.000001342 -0.000000833 19 6 0.000000168 0.000001410 0.000000934 20 6 0.000000025 -0.000000666 -0.000000482 21 6 -0.000000705 -0.000001051 -0.000000512 22 6 -0.000000756 -0.000000338 -0.000000101 23 6 0.000000141 0.000000687 0.000000428 24 6 0.000000817 0.000001128 0.000000542 25 6 0.000000761 0.000000449 0.000000112 26 6 0.000000522 0.000000108 0.000000046 27 6 0.000001157 0.000001222 0.000000637 28 6 0.000001426 0.000001606 0.000000714 29 6 0.000001134 0.000000830 0.000000344 30 6 0.000000436 -0.000000245 -0.000000193 31 6 0.000000184 -0.000000542 -0.000000441 32 1 -0.000003022 0.000003046 0.000002460 33 1 -0.000002337 0.000000728 0.000000790 34 1 0.000000557 0.000000449 0.000000177 35 1 0.000000352 -0.000002009 -0.000001319 36 1 -0.000000720 -0.000003132 -0.000001885 37 1 -0.000001286 -0.000001892 -0.000000950 38 1 -0.000001234 -0.000000665 -0.000000190 39 1 0.000001393 0.000001956 0.000000989 40 1 0.000001351 0.000000721 0.000000226 41 1 0.000001465 0.000001823 0.000000922 42 1 0.000001358 0.000001116 0.000000477 43 1 0.000000151 -0.000000840 -0.000000555 44 1 -0.000001826 -0.000001014 -0.000000300 45 1 -0.000001688 -0.000000634 -0.000000130 46 1 0.000002724 -0.000000439 -0.000000745 47 1 0.000002739 -0.000001937 -0.000001709 48 1 0.000002600 -0.000000979 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000040 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 28 DE= 1.86D-11 DEPred=-2.09D-11 R=-8.93D-01 Trust test=-8.93D-01 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00215 0.00289 0.00323 0.00437 0.00735 Eigenvalues --- 0.00860 0.00965 0.01396 0.01549 0.01651 Eigenvalues --- 0.01807 0.01892 0.02045 0.02064 0.02125 Eigenvalues --- 0.02136 0.02153 0.02169 0.02180 0.02184 Eigenvalues --- 0.02196 0.02203 0.02214 0.02217 0.02227 Eigenvalues --- 0.02232 0.02241 0.02245 0.02289 0.02408 Eigenvalues --- 0.02477 0.02528 0.02570 0.03262 0.04667 Eigenvalues --- 0.04760 0.04888 0.05209 0.05479 0.05550 Eigenvalues --- 0.05636 0.06005 0.06151 0.06750 0.07185 Eigenvalues --- 0.07285 0.08459 0.08496 0.09387 0.12633 Eigenvalues --- 0.15017 0.15658 0.15785 0.15923 0.15989 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16016 0.16089 0.16220 0.16807 0.18448 Eigenvalues --- 0.19215 0.20492 0.21102 0.22026 0.22141 Eigenvalues --- 0.22578 0.22937 0.23380 0.23585 0.23952 Eigenvalues --- 0.24197 0.24722 0.24974 0.24978 0.25030 Eigenvalues --- 0.25203 0.25464 0.25743 0.25834 0.26924 Eigenvalues --- 0.27785 0.28535 0.29615 0.30118 0.30471 Eigenvalues --- 0.31628 0.33375 0.34412 0.34476 0.34548 Eigenvalues --- 0.34593 0.34734 0.34863 0.34965 0.35292 Eigenvalues --- 0.35361 0.35390 0.35415 0.35436 0.35457 Eigenvalues --- 0.35664 0.35906 0.35953 0.36495 0.37034 Eigenvalues --- 0.40846 0.41284 0.42016 0.42260 0.42305 Eigenvalues --- 0.42905 0.43786 0.45371 0.46116 0.46403 Eigenvalues --- 0.46701 0.46899 0.47158 0.47308 0.47698 Eigenvalues --- 0.47832 0.48279 0.49444 0.50892 0.52381 Eigenvalues --- 0.52780 0.54059 0.54339 0.55961 0.59416 Eigenvalues --- 0.64212 0.67321 1.26154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.89002496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15248247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 -0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 -0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 -0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 -0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 -0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 -0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00001 -0.00001 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00846 -0.00000 0.00000 -0.00001 -0.00001 0.00845 D9 3.06142 -0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00001 0.00001 -0.01000 D11 3.13983 0.00000 0.00000 0.00000 0.00000 3.13984 D12 -3.05390 0.00000 0.00000 0.00001 0.00001 -3.05389 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09594 D14 -1.55408 -0.00000 0.00000 -0.00002 -0.00002 -1.55409 D15 2.58968 -0.00000 0.00000 -0.00002 -0.00002 2.58966 D16 0.54081 -0.00000 0.00000 -0.00002 -0.00002 0.54079 D17 1.48016 -0.00000 0.00000 -0.00001 -0.00001 1.48015 D18 -0.65926 -0.00000 0.00000 -0.00002 -0.00002 -0.65928 D19 -2.70813 -0.00000 0.00000 -0.00002 -0.00002 -2.70815 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D23 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D24 0.00665 -0.00000 0.00000 -0.00001 -0.00001 0.00664 D25 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00001 0.00001 3.13454 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13812 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.132093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984555 6.706574 2 9 0 -2.013902 10.796830 2.824172 3 9 0 2.464207 9.475786 0.054673 4 8 0 1.049262 8.394194 4.507852 5 7 0 1.082888 11.160496 5.095213 6 7 0 2.109122 10.876169 5.923591 7 7 0 2.699908 12.491233 4.453089 8 7 0 -0.529462 7.361488 6.476718 9 7 0 3.814898 4.263609 11.912354 10 6 0 3.051026 11.701014 5.500409 11 6 0 1.453077 12.115824 4.224253 12 6 0 -0.144419 10.404218 5.144750 13 6 0 -0.083994 9.167703 4.205084 14 6 0 -1.387622 8.322165 4.372804 15 6 0 -1.376700 7.099896 3.447590 16 6 0 -1.519712 7.874383 5.800287 17 6 0 -2.201393 7.296830 8.062142 18 6 0 -0.888187 7.035689 7.764750 19 6 0 3.015963 4.735904 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089889 6.417050 10.052481 22 6 0 0.857212 5.852469 10.892011 23 6 0 2.034411 5.315568 10.349295 24 6 0 2.251704 5.350601 8.964500 25 6 0 1.295018 5.914492 8.134174 26 6 0 0.063127 9.644428 2.769077 27 6 0 1.203936 9.323242 2.033702 28 6 0 1.350975 9.800097 0.739054 29 6 0 0.394706 10.599309 0.128555 30 6 0 -0.748834 10.926075 0.851645 31 6 0 -0.893632 10.448154 2.145099 32 1 0 4.024543 11.737359 5.970469 33 1 0 0.791202 12.502598 3.462569 34 1 0 0.849605 7.941606 5.352550 35 1 0 -2.242407 8.956952 4.125579 36 1 0 -2.739531 7.104573 8.979821 37 1 0 -0.985665 6.851640 10.484769 38 1 0 0.697430 5.831996 11.965093 39 1 0 3.163598 4.934123 8.548904 40 1 0 1.454391 5.936735 7.061483 41 1 0 1.972787 8.705777 2.481422 42 1 0 0.543983 10.955172 -0.885129 43 1 0 -1.529222 11.547654 0.425438 44 1 0 -0.975079 11.057004 4.874434 45 1 0 -0.276064 10.079117 6.177952 46 1 0 -0.498537 6.482912 3.651311 47 1 0 -2.273884 6.495028 3.601594 48 1 0 -1.346517 7.412875 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893389 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241511 4.796114 0.000000 5 N 5.414371 3.857459 5.491205 2.828171 0.000000 6 N 5.918658 5.158684 6.044117 3.047593 1.349150 7 N 7.604257 5.267293 5.338027 4.417393 2.190420 8 N 2.553787 5.229363 7.394253 2.726772 4.352091 9 N 9.344814 12.619546 13.022893 8.918359 10.074936 10 C 7.199028 5.799421 5.912025 3.990901 2.080843 11 C 6.558821 3.964835 5.037617 3.754201 1.344717 12 C 4.052417 3.005694 5.794463 2.422955 1.442461 13 C 4.016653 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985709 5.900312 2.441686 3.831634 15 C 3.744829 3.802893 5.648832 2.946974 5.025207 16 C 1.735255 4.200260 7.172739 2.922365 4.250788 17 C 1.714922 6.302499 9.520254 4.940034 5.875124 18 C 2.541726 6.310525 8.754307 4.025745 5.293920 19 C 8.184068 11.505281 12.133928 7.885543 9.078200 20 C 3.979944 7.583909 9.423986 4.683238 5.988809 21 C 4.700435 8.667916 10.762687 5.995805 6.960617 22 C 6.075046 9.888378 11.539443 6.874208 7.863138 23 C 6.759568 10.151874 11.111767 6.676145 7.916688 24 C 6.290303 9.249889 9.820760 5.529109 7.077598 25 C 4.973005 7.936139 8.906636 4.399947 6.066370 26 C 5.254862 2.375945 3.627894 2.357729 2.957919 27 C 6.423559 3.626401 2.351194 2.647352 3.572534 28 C 7.602523 4.082106 1.346417 4.033787 4.571508 29 C 7.848566 3.620325 2.355970 4.946637 5.045416 30 C 6.926740 2.346904 3.614158 4.797022 4.627961 31 C 5.594082 1.355625 4.073139 3.684588 3.621773 32 H 7.994048 6.873616 6.522729 4.708322 3.122847 33 H 6.728635 3.344518 4.855337 4.247139 2.133505 34 H 4.076664 4.769137 5.747011 0.978883 3.237575 35 H 2.859033 2.265178 6.244492 3.361237 4.105288 36 H 2.451017 7.214660 10.599991 6.001382 6.793495 37 H 4.426876 8.677934 11.294895 6.499533 7.203642 38 H 6.776609 10.749760 12.580016 7.892977 8.702685 39 H 7.115645 9.692801 9.657526 5.724737 7.417887 40 H 4.911216 7.321502 7.914543 3.567109 5.593917 41 H 6.561617 4.514828 2.592975 2.248644 3.694519 42 H 8.887387 4.508521 2.599822 5.991507 6.008084 43 H 7.368716 2.559799 4.514153 5.767061 5.364682 44 H 4.108324 2.313097 6.128543 3.364951 2.072362 45 H 3.472945 3.844871 6.735550 2.717478 2.046571 46 H 4.221826 4.646545 5.538136 2.604293 5.144468 47 H 3.518545 4.379210 6.626845 3.933374 5.938469 48 H 4.646104 3.475040 4.927574 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429567 6.390477 0.000000 9 N 9.083001 11.161435 7.616853 0.000000 10 C 1.321603 1.358164 5.710040 9.849443 0.000000 11 C 2.203381 1.322076 5.622079 11.240212 2.086644 12 C 2.430592 3.595028 3.343741 9.959103 3.466848 13 C 3.268314 4.342518 2.936184 9.932447 4.233660 14 C 4.599468 5.839134 2.466941 10.019127 5.691196 15 C 5.704540 6.833467 3.156241 10.327122 6.707392 16 C 4.711090 6.398081 1.304307 8.879928 5.968641 17 C 5.997134 8.001865 2.305017 7.760175 7.317596 18 C 5.207976 7.321508 1.376174 6.856096 6.512288 19 C 8.153576 10.291402 6.471179 1.163359 9.006866 20 C 5.575661 7.805374 2.454857 5.389449 6.798387 21 C 6.462750 8.719625 3.724415 4.831541 7.648986 22 C 7.175656 9.430187 4.867732 3.509057 8.251525 23 C 7.107230 9.311192 5.075045 2.592278 8.082024 24 C 6.308674 8.458271 4.238822 3.509269 7.277815 25 C 5.492512 7.666657 2.858266 4.832168 6.595765 26 C 3.956544 4.229989 4.394267 11.252934 4.540623 27 C 4.285111 4.257644 5.156892 11.401963 4.591688 28 C 5.349032 4.780783 6.511809 12.710871 5.401312 29 C 6.049654 5.253087 7.185871 13.809298 6.093160 30 C 5.821944 5.226274 6.663021 13.695085 6.053963 31 C 4.845279 4.734398 5.331328 12.482713 5.328048 32 H 2.100638 2.150681 6.335890 9.550229 1.081672 33 H 3.230915 2.150446 6.104118 12.182878 3.146765 34 H 3.244092 4.993170 1.871395 8.084037 4.359043 35 H 5.084491 6.084808 3.317761 10.924846 6.118862 36 H 6.861116 8.893532 3.349020 7.722135 8.170932 37 H 6.824873 9.042656 4.066022 5.637492 8.040842 38 H 7.996018 10.236482 5.828110 3.490161 9.043059 39 H 6.581193 8.608172 4.881060 3.490928 7.422722 40 H 5.110918 7.163552 2.511482 5.648211 6.181675 41 H 4.071574 4.329648 4.902117 10.586251 4.387292 42 H 6.986742 5.958529 8.262181 14.807142 6.900481 43 H 6.627075 5.915898 7.425732 14.613902 6.837947 44 H 3.262779 3.967376 4.052497 10.891575 4.125059 45 H 2.527668 4.201174 2.745720 9.134521 3.762863 46 H 5.591409 6.853672 2.959016 9.579972 6.576257 47 H 6.617916 7.836972 3.472765 10.541405 7.685210 48 H 6.028825 6.809967 4.157436 11.270756 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811229 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162908 4.732672 4.781260 3.914684 4.691801 18 C 6.620001 4.331810 4.226515 3.661933 4.345185 19 C 10.281975 8.883463 8.850535 8.888888 9.227831 20 C 7.321845 5.299509 5.225501 4.916065 5.463557 21 C 8.296085 6.323473 6.462057 6.129626 6.763634 22 C 9.167533 7.399506 7.522741 7.323847 7.871838 23 C 9.170473 7.597956 7.554992 7.514545 7.902723 24 C 8.299157 6.772809 6.532825 6.569518 6.830934 25 C 7.332734 5.582677 5.284204 5.209737 5.523345 26 C 3.187051 2.502835 1.520207 2.534757 3.001354 27 C 3.557962 3.558818 2.529397 3.631766 3.688092 28 C 4.185646 4.691623 3.804264 4.784176 4.697602 29 C 4.493852 5.048854 4.347037 5.135730 5.138069 30 C 4.199809 4.366738 3.844403 4.425715 4.666132 31 C 3.551204 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596030 7.552775 33 H 1.080664 2.847510 3.526870 4.801231 5.821443 34 H 4.365928 2.663780 1.921353 2.471824 3.048571 35 H 4.862593 2.744967 2.170135 1.093037 2.158187 36 H 8.081215 5.685950 5.840077 4.953261 5.697624 37 H 8.535406 6.468717 6.753636 6.299217 7.052406 38 H 9.998905 8.254150 8.482647 8.257799 8.857621 39 H 8.556011 7.242457 6.880322 7.045016 7.164376 40 H 6.799340 5.117467 4.578733 4.582173 4.735847 41 H 3.864709 3.802707 2.723001 3.875156 3.838150 42 H 5.317833 6.094005 5.431359 6.189481 6.109388 43 H 4.862912 5.049458 4.694525 5.099561 5.379517 44 H 2.727596 1.090503 2.193518 2.810902 4.225623 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507565 2.172246 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610128 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942887 3.760032 2.451170 2.424746 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217380 5.715529 10.201821 6.704985 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201988 7.933822 12.641438 9.044800 31 C 4.514053 6.830263 6.574605 11.406288 7.713078 32 H 6.759461 7.928157 7.032784 8.803389 7.107625 33 H 5.676761 7.563842 7.156549 11.194089 8.009230 34 H 2.412188 4.131128 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862354 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646336 6.839396 42 H 7.644925 10.048593 9.603846 13.824029 10.567394 43 H 6.510146 8.765875 8.639111 13.541961 9.826088 44 H 3.359004 5.079787 4.953024 9.799768 6.063349 45 H 2.559325 3.872749 3.486413 8.044743 4.415805 46 H 2.756281 4.797667 4.168665 8.517691 5.050028 47 H 2.702896 4.532619 4.420898 9.432839 5.596719 48 H 3.435155 5.726813 5.396808 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967896 8.999532 8.949005 7.849210 6.649380 27 C 8.626746 9.520300 9.268237 8.057025 6.988822 28 C 10.013043 10.904591 10.627079 9.395068 8.353973 29 C 10.780094 11.772781 11.621965 10.443721 9.319228 30 C 10.267468 11.363529 11.376712 10.291140 9.073507 31 C 8.911930 10.034652 10.110673 9.076477 7.823893 32 H 7.867469 8.299728 8.023349 7.273092 6.785109 33 H 9.013165 9.971217 10.031248 9.140863 8.092024 34 H 5.029541 5.920320 5.767782 4.661049 3.470594 35 H 6.797985 8.064121 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278875 5.290471 4.290571 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173973 8.951194 8.567423 7.305156 6.340682 42 H 11.858653 12.838875 12.658546 11.460485 10.359553 43 H 11.003396 12.152338 12.248318 11.207785 9.956578 44 H 7.008917 8.164295 8.484999 7.726824 6.498052 45 H 5.334545 6.432046 6.740162 6.042626 4.862016 46 H 6.414539 7.393460 7.255447 6.089002 4.861688 47 H 6.811010 7.960328 8.092218 7.109952 5.798135 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506549 5.411277 6.186166 6.971286 7.045968 33 H 3.029877 3.510030 3.877421 3.859452 3.416732 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761921 4.048134 5.009176 5.062401 4.102054 36 H 7.271802 8.289872 9.586884 10.019058 9.199673 37 H 8.272336 9.073240 10.446638 11.099622 10.462035 38 H 9.975154 10.539348 11.924634 12.764111 12.310566 39 H 8.075042 8.096449 9.378543 10.519665 10.509919 40 H 5.840150 6.067103 7.410086 8.421877 8.264974 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465036 5.683900 6.108660 5.413907 46 H 3.330014 3.685451 4.785985 5.491121 5.257611 47 H 4.009168 4.748927 5.679544 6.002374 5.433431 48 H 2.665078 3.207645 3.966902 4.283432 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362700 0.000000 33 H 2.965659 4.162889 0.000000 34 H 4.428250 4.986962 4.937416 0.000000 35 H 2.822265 7.099926 4.713170 3.478063 0.000000 36 H 7.829451 8.733361 8.487921 5.171037 5.219397 37 H 9.082592 8.327745 9.187048 5.558410 6.815499 38 H 10.966890 9.048674 10.807341 6.942575 8.936776 39 H 9.374133 7.326224 9.422360 4.961472 8.060635 40 H 7.073680 6.437641 7.516818 2.702911 5.604244 41 H 3.371253 5.057039 4.095686 3.176298 4.531468 42 H 3.392062 7.728217 4.621485 6.934235 6.071577 43 H 2.137780 7.850328 3.939600 6.552772 4.572900 44 H 2.797607 5.163371 2.683812 3.641946 2.564591 45 H 4.096521 4.613896 3.792837 2.552914 3.055813 46 H 4.260038 7.310675 6.159194 2.615242 3.063802 47 H 4.433247 8.530169 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304243 4.963954 4.307959 0.000000 40 H 4.757400 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731771 9.991254 7.242772 5.377107 42 H 11.087191 12.184144 13.834691 11.494189 9.442573 43 H 9.715106 11.114770 13.068678 11.478329 9.188114 44 H 5.965669 7.011494 8.965235 8.253487 6.074756 45 H 4.771483 5.428518 7.244082 6.627492 4.575416 46 H 5.813909 6.860714 8.424548 6.308439 3.967557 47 H 5.432652 7.011760 8.900361 7.515219 5.116889 48 H 6.732057 8.111574 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539573 7.164290 6.067818 1.773145 0.000000 46 H 3.523807 6.455017 6.092633 4.758723 4.400693 47 H 4.916951 6.925600 6.014276 4.911074 4.845059 48 H 3.563130 5.188297 4.585997 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572963085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028890460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000019 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3594 3347. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2836 2429. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000251 -0.000003030 -0.000001894 2 9 -0.000000399 -0.000001657 -0.000000991 3 9 0.000002228 0.000002598 0.000001212 4 8 0.000000637 0.000000775 0.000000261 5 7 -0.000002158 0.000001382 0.000000946 6 7 -0.000001937 0.000001071 0.000001092 7 7 -0.000003130 0.000002505 0.000001964 8 7 0.000000257 -0.000000821 -0.000000606 9 7 0.000000096 0.000002020 0.000001213 10 6 -0.000002753 0.000002119 0.000002144 11 6 -0.000002317 0.000000581 0.000000775 12 6 -0.000001513 -0.000000479 0.000000030 13 6 0.000000243 -0.000000036 -0.000000241 14 6 0.000000751 -0.000001302 -0.000000888 15 6 0.000002308 -0.000001057 -0.000001038 16 6 0.000000418 -0.000001750 -0.000001130 17 6 -0.000000382 -0.000002461 -0.000001642 18 6 0.000000126 -0.000001481 -0.000000850 19 6 0.000000180 0.000001399 0.000000927 20 6 0.000000035 -0.000000642 -0.000000375 21 6 -0.000000699 -0.000001020 -0.000000678 22 6 -0.000000478 -0.000000424 -0.000000161 23 6 -0.000000073 0.000000787 0.000000485 24 6 0.000000749 0.000001112 0.000000567 25 6 0.000000776 0.000000400 0.000000168 26 6 0.000000484 0.000000211 0.000000035 27 6 0.000001260 0.000001245 0.000000525 28 6 0.000001268 0.000001560 0.000000954 29 6 0.000001179 0.000000863 0.000000247 30 6 0.000000508 -0.000000256 -0.000000232 31 6 -0.000000017 -0.000000523 -0.000000257 32 1 -0.000002956 0.000003109 0.000002486 33 1 -0.000002242 0.000000677 0.000000907 34 1 0.000000603 0.000000357 0.000000338 35 1 0.000000330 -0.000001958 -0.000001341 36 1 -0.000000651 -0.000003141 -0.000001827 37 1 -0.000001302 -0.000001845 -0.000000952 38 1 -0.000001218 -0.000000647 -0.000000210 39 1 0.000001374 0.000001930 0.000001011 40 1 0.000001319 0.000000703 0.000000218 41 1 0.000001433 0.000001847 0.000000900 42 1 0.000001348 0.000001121 0.000000489 43 1 0.000000127 -0.000000835 -0.000000561 44 1 -0.000001867 -0.000001031 -0.000000395 45 1 -0.000001716 -0.000000571 -0.000000051 46 1 0.000002708 -0.000000445 -0.000000762 47 1 0.000002714 -0.000001979 -0.000001728 48 1 0.000002599 -0.000000981 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000060 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 29 DE= 5.50D-11 DEPred=-1.13D-11 R=-4.86D+00 Trust test=-4.86D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00298 0.00336 0.00452 0.00673 Eigenvalues --- 0.00871 0.00967 0.01437 0.01544 0.01650 Eigenvalues --- 0.01806 0.01894 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02150 0.02169 0.02178 0.02184 Eigenvalues --- 0.02196 0.02204 0.02214 0.02217 0.02226 Eigenvalues --- 0.02232 0.02241 0.02244 0.02286 0.02397 Eigenvalues --- 0.02480 0.02515 0.02718 0.03268 0.04671 Eigenvalues --- 0.04755 0.04892 0.05206 0.05456 0.05548 Eigenvalues --- 0.05636 0.06002 0.06152 0.06728 0.07202 Eigenvalues --- 0.07243 0.08456 0.08495 0.09362 0.12600 Eigenvalues --- 0.14761 0.15675 0.15779 0.15920 0.15987 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16016 0.16090 0.16210 0.16780 0.18430 Eigenvalues --- 0.19149 0.20481 0.21116 0.22021 0.22121 Eigenvalues --- 0.22571 0.22939 0.23369 0.23612 0.23951 Eigenvalues --- 0.24183 0.24718 0.24971 0.24977 0.25028 Eigenvalues --- 0.25176 0.25471 0.25762 0.25843 0.26936 Eigenvalues --- 0.27658 0.28567 0.29597 0.30124 0.30453 Eigenvalues --- 0.31528 0.33390 0.34407 0.34471 0.34538 Eigenvalues --- 0.34596 0.34745 0.34864 0.34956 0.35291 Eigenvalues --- 0.35360 0.35390 0.35412 0.35436 0.35459 Eigenvalues --- 0.35662 0.35907 0.35946 0.36498 0.37049 Eigenvalues --- 0.40695 0.41286 0.41999 0.42290 0.42308 Eigenvalues --- 0.42898 0.43726 0.45371 0.46178 0.46381 Eigenvalues --- 0.46713 0.46949 0.47143 0.47295 0.47681 Eigenvalues --- 0.47839 0.48224 0.49453 0.50863 0.52383 Eigenvalues --- 0.52731 0.54100 0.54426 0.55974 0.59479 Eigenvalues --- 0.64014 0.67241 1.26091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.37738304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29579752D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.544510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706576 2 9 0 -2.013901 10.796820 2.824170 3 9 0 2.464225 9.475803 0.054686 4 8 0 1.049265 8.394190 4.507855 5 7 0 1.082881 11.160501 5.095208 6 7 0 2.109130 10.876173 5.923565 7 7 0 2.699876 12.491265 4.453078 8 7 0 -0.529462 7.361479 6.476717 9 7 0 3.814890 4.263590 11.912352 10 6 0 3.051018 11.701036 5.500383 11 6 0 1.453048 12.115842 4.224252 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387619 8.322159 4.372803 15 6 0 -1.376694 7.099890 3.447590 16 6 0 -1.519711 7.874378 5.800286 17 6 0 -2.201389 7.296838 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015956 4.735889 11.210894 20 6 0 0.111700 6.450421 8.664228 21 6 0 -0.089875 6.417075 10.052484 22 6 0 0.857224 5.852491 10.892014 23 6 0 2.034405 5.315557 10.349295 24 6 0 2.251685 5.350560 8.964497 25 6 0 1.295001 5.914456 8.134172 26 6 0 0.063132 9.644427 2.769080 27 6 0 1.203945 9.323248 2.033710 28 6 0 1.350988 9.800106 0.739063 29 6 0 0.394718 10.599315 0.128562 30 6 0 -0.748827 10.926075 0.851649 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024541 11.737386 5.970430 33 1 0 0.791158 12.502617 3.462582 34 1 0 0.849608 7.941600 5.352551 35 1 0 -2.242404 8.956945 4.125577 36 1 0 -2.739525 7.104588 8.979828 37 1 0 -0.985639 6.851692 10.484773 38 1 0 0.697453 5.832041 11.965098 39 1 0 3.163566 4.934057 8.548899 40 1 0 1.454363 5.936678 7.061478 41 1 0 1.972798 8.705785 2.481431 42 1 0 0.543997 10.955182 -0.885120 43 1 0 -1.529216 11.547651 0.425440 44 1 0 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6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293925 19 C 8.184067 11.505282 12.133926 7.885542 9.078219 20 C 3.979944 7.583907 9.423986 4.683236 5.988819 21 C 4.700435 8.667905 10.762677 5.995794 6.960607 22 C 6.075047 9.888370 11.539433 6.874198 7.863133 23 C 6.759568 10.151874 11.111767 6.676144 7.916704 24 C 6.290301 9.249897 9.820770 5.529119 7.077635 25 C 4.973003 7.936147 8.906647 4.399959 6.066406 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423559 3.626401 2.351194 2.647351 3.572524 28 C 7.602523 4.082106 1.346418 4.033786 4.571494 29 C 7.848566 3.620325 2.355970 4.946636 5.045400 30 C 6.926737 2.346904 3.614158 4.797021 4.627948 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873602 6.522681 4.708328 3.122847 33 H 6.728611 3.344499 4.855360 4.247162 2.133505 34 H 4.076663 4.769138 5.747011 0.978883 3.237587 35 H 2.859032 2.265174 6.244495 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426877 8.677915 11.294876 6.499514 7.203612 38 H 6.776610 10.749747 12.580000 7.892963 8.702669 39 H 7.115643 9.692816 9.657545 5.724755 7.417941 40 H 4.911213 7.321518 7.914566 3.567136 5.593975 41 H 6.561618 4.514828 2.592975 2.248644 3.694511 42 H 8.887387 4.508521 2.599822 5.991507 6.008068 43 H 7.368712 2.559799 4.514153 5.767060 5.364668 44 H 4.108302 2.313101 6.128544 3.364951 2.072361 45 H 3.472940 3.844879 6.735544 2.717475 2.046572 46 H 4.221832 4.646543 5.538147 2.604292 5.144471 47 H 3.518556 4.379207 6.626854 3.933374 5.938470 48 H 4.646110 3.475037 4.927584 3.338097 5.216046 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390496 0.000000 9 N 9.083030 11.161481 7.616852 0.000000 10 C 1.321603 1.358164 5.710062 9.849490 0.000000 11 C 2.203381 1.322076 5.622091 11.240242 2.086644 12 C 2.430593 3.595027 3.343742 9.959105 3.466849 13 C 3.268307 4.342523 2.936185 9.932447 4.233658 14 C 4.599468 5.839136 2.466940 10.019126 5.691198 15 C 5.704536 6.833473 3.156238 10.327117 6.707393 16 C 4.711100 6.398088 1.304307 8.879927 5.968652 17 C 5.997144 8.001865 2.305017 7.760174 7.317606 18 C 5.207993 7.321522 1.376173 6.856095 6.512308 19 C 8.153605 10.291445 6.471179 1.163359 9.006911 20 C 5.575683 7.805398 2.454857 5.389448 6.798416 21 C 6.462751 8.719624 3.724413 4.831542 7.648992 22 C 7.175663 9.430196 4.867730 3.509057 8.251539 23 C 7.107258 9.311230 5.075044 2.592278 8.082066 24 C 6.308723 8.458336 4.238823 3.509268 7.277881 25 C 5.492560 7.666716 2.858269 4.832168 6.595827 26 C 3.956524 4.229983 4.394268 11.252933 4.540607 27 C 4.285080 4.257639 5.156894 11.401962 4.591664 28 C 5.348996 4.780768 6.511810 12.710870 5.401278 29 C 6.049621 5.253063 7.185872 13.809297 6.093125 30 C 5.821919 5.226248 6.663021 13.695085 6.053933 31 C 4.845261 4.734380 5.331328 12.482713 5.328027 32 H 2.100639 2.150681 6.335916 9.550289 1.081672 33 H 3.230915 2.150446 6.104125 12.182903 3.146765 34 H 3.244098 4.993195 1.871396 8.084036 4.359061 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861126 8.893528 3.349020 7.722132 8.170940 37 H 6.824856 9.042630 4.066017 5.637493 8.040826 38 H 7.996013 10.236475 5.828107 3.490162 9.043059 39 H 6.581258 8.608260 4.881063 3.490927 7.422810 40 H 5.110986 7.163635 2.511487 5.648211 6.181759 41 H 4.071542 4.329653 4.902119 10.586249 4.387272 42 H 6.986707 5.958501 8.262183 14.807141 6.900442 43 H 6.627052 5.915868 7.425731 14.613902 6.837917 44 H 3.262782 3.967371 4.052491 10.891573 4.125058 45 H 2.527674 4.201174 2.745723 9.134518 3.762867 46 H 5.591405 6.853686 2.959012 9.579965 6.576262 47 H 6.617916 7.836976 3.472763 10.541400 7.685213 48 H 6.028815 6.809968 4.157434 11.270751 6.880025 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741675 2.544877 1.562855 0.000000 15 C 5.811231 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953170 2.505720 1.501887 2.481021 17 C 7.162900 4.732661 4.781256 3.914684 4.691805 18 C 6.620005 4.331805 4.226513 3.661932 4.345186 19 C 10.282002 8.883464 8.850534 8.888886 9.227826 20 C 7.321857 5.299507 5.225499 4.916065 5.463556 21 C 8.296074 6.323454 6.462046 6.129622 6.763636 22 C 9.167531 7.399491 7.522732 7.323844 7.871839 23 C 9.170496 7.597957 7.554992 7.514543 7.902719 24 C 8.299204 6.772825 6.532834 6.569519 6.830926 25 C 7.332778 5.582694 5.284214 5.209739 5.523337 26 C 3.187049 2.502834 1.520207 2.534758 3.001356 27 C 3.557964 3.558815 2.529397 3.631769 3.688098 28 C 4.185641 4.691620 3.804264 4.784179 4.697609 29 C 4.493839 5.048852 4.347037 5.135732 5.138075 30 C 4.199791 4.366737 3.844403 4.425716 4.666134 31 C 3.551190 3.092113 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157496 6.596034 7.552776 33 H 1.080664 2.847508 3.526879 4.801229 5.821448 34 H 4.365947 2.663782 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170135 1.093037 2.158187 36 H 8.081203 5.685938 5.840072 4.953262 5.697630 37 H 8.535373 6.468684 6.753616 6.299210 7.052410 38 H 9.998889 8.254127 8.482633 8.257794 8.857623 39 H 8.556078 7.242484 6.880338 7.045019 7.164366 40 H 6.799406 5.117500 4.578756 4.582178 4.735835 41 H 3.864719 3.802703 2.723000 3.875159 3.838157 42 H 5.317818 6.094002 5.431359 6.189484 6.109394 43 H 4.862891 5.049458 4.694525 5.099561 5.379519 44 H 2.727589 1.090503 2.193517 2.810896 4.225618 45 H 3.309839 1.091113 2.181691 2.753367 4.188324 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205620 4.263832 1.428920 2.797170 24 C 5.532207 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201821 6.704983 27 C 4.868740 7.214200 6.515733 10.418635 7.308208 28 C 6.129056 8.515473 7.875036 11.750646 8.692783 29 C 6.577140 8.977075 8.523887 12.808932 9.494789 30 C 5.864821 8.201985 7.933820 12.641438 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759476 7.928174 7.032811 8.803447 7.107663 33 H 5.676757 7.563825 7.156547 11.194112 8.009236 34 H 2.412189 4.131126 3.107943 7.020672 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746876 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631246 2.673440 3.409772 40 H 3.767015 4.026896 2.681408 4.593270 2.153017 41 H 4.889136 7.110088 6.236018 9.646335 6.839396 42 H 7.644927 10.048592 9.603845 13.824028 10.567393 43 H 6.510145 8.765871 8.639109 13.541961 9.826087 44 H 3.358994 5.079767 4.953012 9.799766 6.063340 45 H 2.559328 3.872741 3.486408 8.044740 4.415801 46 H 2.756281 4.797672 4.168665 8.517685 5.050025 47 H 2.702897 4.532628 4.420900 9.432835 5.596719 48 H 3.435155 5.726818 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949005 7.849219 6.649390 27 C 8.626735 9.520290 9.268236 8.057035 6.988833 28 C 10.013032 10.904581 10.627079 9.395078 8.353984 29 C 10.780083 11.772771 11.621964 10.443730 9.319238 30 C 10.267457 11.363520 11.376712 10.291148 9.073516 31 C 8.911919 10.034643 10.110672 9.076485 7.823902 32 H 7.867484 8.299752 8.023402 7.273170 6.785181 33 H 9.013149 9.971209 10.031266 9.140904 8.092062 34 H 5.029531 5.920311 5.767781 4.661058 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151326 36 H 2.940053 4.261550 5.278872 5.290466 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173963 8.951184 8.567422 7.305167 6.340694 42 H 11.858643 12.838865 12.658545 11.460495 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956587 44 H 7.008892 8.164275 8.484995 7.726835 6.498062 45 H 5.334524 6.432028 6.740160 6.042639 4.862032 46 H 6.414540 7.393459 7.255441 6.088991 4.861678 47 H 6.811018 7.960333 8.092215 7.109941 5.798123 48 H 7.817978 8.910326 8.888741 7.764261 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506530 5.411247 6.186125 6.971244 7.045934 33 H 3.029888 3.510051 3.877439 3.859457 3.416725 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102054 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446619 11.099602 10.462015 38 H 9.975139 10.539333 11.924618 12.764096 12.310551 39 H 8.075059 8.096468 9.378561 10.519683 10.509935 40 H 5.840172 6.067126 7.410108 8.421897 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977914 4.908333 4.960766 4.031276 45 H 3.453177 4.465032 5.683896 6.108659 5.413908 46 H 3.330016 3.685458 4.785994 5.491128 5.257614 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207651 3.966909 4.283438 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965653 4.162889 0.000000 34 H 4.428251 4.986979 4.937436 0.000000 35 H 2.822264 7.099925 4.713157 3.478064 0.000000 36 H 7.829447 8.733378 8.487899 5.171035 5.219397 37 H 9.082572 8.327737 9.187009 5.558393 6.815492 38 H 10.966876 9.048683 10.807319 6.942562 8.936772 39 H 9.374149 7.326327 9.422422 4.961487 8.060640 40 H 7.073698 6.437734 7.516878 2.702938 5.604250 41 H 3.371253 5.057012 4.095713 3.176298 4.531470 42 H 3.392062 7.728169 4.621489 6.934235 6.071578 43 H 2.137780 7.850294 3.939584 6.552772 4.572899 44 H 2.797611 5.163371 2.683802 3.641945 2.564584 45 H 4.096524 4.613901 3.792833 2.552913 3.055821 46 H 4.260039 7.310679 6.159207 2.615239 3.063802 47 H 4.433247 8.530173 6.745738 3.861944 2.517265 48 H 3.079506 7.764838 5.621635 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731752 9.991239 7.242791 5.377133 42 H 11.087190 12.184125 13.834675 11.494207 9.442593 43 H 9.715101 11.114751 13.068663 11.478345 9.188131 44 H 5.965647 7.011454 8.965206 8.253509 6.074782 45 H 4.771473 5.428482 7.244056 6.627515 4.575447 46 H 5.813915 6.860718 8.424549 6.308425 3.967541 47 H 5.432663 7.011774 8.900371 7.515201 5.116868 48 H 6.732063 8.111575 9.907312 8.017844 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957393 4.510146 0.000000 45 H 4.539567 7.164289 6.067821 1.773145 0.000000 46 H 3.523816 6.455024 6.092635 4.758719 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845064 48 H 3.563136 5.188304 4.586000 4.420075 4.745788 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574233438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030160428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2600. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1104 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2600. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3125 1512. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000002991 -0.000001840 2 9 -0.000000454 -0.000001599 -0.000000910 3 9 0.000002151 0.000002592 0.000001264 4 8 0.000000668 0.000000683 0.000000396 5 7 -0.000001939 0.000000336 0.000000599 6 7 -0.000002408 0.000001838 0.000001492 7 7 -0.000002524 0.000001903 0.000001571 8 7 0.000000366 -0.000000830 -0.000000741 9 7 0.000000165 0.000001987 0.000001267 10 6 -0.000002738 0.000002265 0.000001991 11 6 -0.000002648 0.000001478 0.000001593 12 6 -0.000001341 -0.000000426 -0.000000111 13 6 -0.000000006 -0.000000152 -0.000000143 14 6 0.000000768 -0.000001307 -0.000000983 15 6 0.000002292 -0.000001139 -0.000001132 16 6 0.000000536 -0.000001686 -0.000001044 17 6 -0.000000406 -0.000002564 -0.000001553 18 6 0.000000046 -0.000001345 -0.000000886 19 6 -0.000000116 0.000001559 0.000000703 20 6 0.000000024 -0.000000668 -0.000000470 21 6 -0.000000681 -0.000001068 -0.000000459 22 6 -0.000000546 -0.000000436 -0.000000169 23 6 0.000000199 0.000000661 0.000000498 24 6 0.000000796 0.000001120 0.000000742 25 6 0.000000827 0.000000411 0.000000135 26 6 0.000000455 0.000000126 0.000000018 27 6 0.000001175 0.000001239 0.000000613 28 6 0.000001411 0.000001589 0.000000760 29 6 0.000001136 0.000000845 0.000000316 30 6 0.000000443 -0.000000240 -0.000000206 31 6 0.000000128 -0.000000575 -0.000000362 32 1 -0.000002995 0.000003062 0.000002451 33 1 -0.000002318 0.000000733 0.000000802 34 1 0.000000565 0.000000446 0.000000191 35 1 0.000000352 -0.000001997 -0.000001326 36 1 -0.000000720 -0.000003142 -0.000001868 37 1 -0.000001315 -0.000001889 -0.000000954 38 1 -0.000001258 -0.000000662 -0.000000231 39 1 0.000001361 0.000001985 0.000000981 40 1 0.000001344 0.000000736 0.000000208 41 1 0.000001455 0.000001834 0.000000901 42 1 0.000001356 0.000001118 0.000000473 43 1 0.000000152 -0.000000838 -0.000000559 44 1 -0.000001849 -0.000000996 -0.000000340 45 1 -0.000001695 -0.000000633 -0.000000138 46 1 0.000002711 -0.000000440 -0.000000751 47 1 0.000002728 -0.000001945 -0.000001711 48 1 0.000002597 -0.000000980 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000059 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 30 DE= -4.68D-11 DEPred=-1.54D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00203 0.00280 0.00317 0.00428 0.00757 Eigenvalues --- 0.00859 0.00962 0.01397 0.01553 0.01652 Eigenvalues --- 0.01807 0.01893 0.02045 0.02064 0.02125 Eigenvalues --- 0.02136 0.02155 0.02170 0.02180 0.02184 Eigenvalues --- 0.02196 0.02204 0.02214 0.02217 0.02226 Eigenvalues --- 0.02232 0.02241 0.02245 0.02290 0.02440 Eigenvalues --- 0.02477 0.02525 0.02803 0.03294 0.04671 Eigenvalues --- 0.04772 0.04887 0.05223 0.05483 0.05552 Eigenvalues --- 0.05636 0.06015 0.06142 0.06751 0.07206 Eigenvalues --- 0.07322 0.08464 0.08502 0.09380 0.12657 Eigenvalues --- 0.15050 0.15670 0.15803 0.15918 0.15986 Eigenvalues --- 0.15998 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16016 0.16088 0.16221 0.16819 0.18483 Eigenvalues --- 0.19281 0.20435 0.21162 0.22025 0.22157 Eigenvalues --- 0.22600 0.22941 0.23372 0.23599 0.23960 Eigenvalues --- 0.24181 0.24715 0.24972 0.24982 0.25027 Eigenvalues --- 0.25200 0.25495 0.25775 0.25841 0.26896 Eigenvalues --- 0.27692 0.28564 0.29616 0.30131 0.30474 Eigenvalues --- 0.31646 0.33391 0.34410 0.34469 0.34553 Eigenvalues --- 0.34593 0.34742 0.34873 0.34967 0.35294 Eigenvalues --- 0.35360 0.35391 0.35426 0.35435 0.35458 Eigenvalues --- 0.35663 0.35907 0.35955 0.36500 0.37081 Eigenvalues --- 0.40487 0.41342 0.42132 0.42276 0.42357 Eigenvalues --- 0.42853 0.43782 0.45371 0.46288 0.46450 Eigenvalues --- 0.46740 0.46996 0.47163 0.47342 0.47713 Eigenvalues --- 0.47847 0.48330 0.49554 0.50980 0.52396 Eigenvalues --- 0.52691 0.54100 0.54456 0.55978 0.59477 Eigenvalues --- 0.64224 0.67320 1.26007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.45105123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02743380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 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-0.00000 0.00009 D121 3.13077 -0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.516237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995388 7.984551 6.706571 2 9 0 -2.013901 10.796838 2.824176 3 9 0 2.464191 9.475774 0.054659 4 8 0 1.049262 8.394198 4.507850 5 7 0 1.082895 11.160492 5.095217 6 7 0 2.109117 10.876168 5.923610 7 7 0 2.699930 12.491214 4.453099 8 7 0 -0.529461 7.361493 6.476718 9 7 0 3.814900 4.263619 11.912356 10 6 0 3.051030 11.701004 5.500432 11 6 0 1.453099 12.115810 4.224252 12 6 0 -0.144417 10.404222 5.144748 13 6 0 -0.083994 9.167707 4.205082 14 6 0 -1.387622 8.322169 4.372803 15 6 0 -1.376702 7.099900 3.447589 16 6 0 -1.519711 7.874386 5.800286 17 6 0 -2.201394 7.296825 8.062139 18 6 0 -0.888186 7.035690 7.764748 19 6 0 3.015965 4.735913 11.210897 20 6 0 0.111702 6.450427 8.664226 21 6 0 -0.089897 6.417034 10.052479 22 6 0 0.857204 5.852455 10.892009 23 6 0 2.034413 5.315575 10.349296 24 6 0 2.251716 5.350625 8.964503 25 6 0 1.295029 5.914514 8.134177 26 6 0 0.063124 9.644430 2.769074 27 6 0 1.203928 9.323239 2.033695 28 6 0 1.350964 9.800090 0.739044 29 6 0 0.394694 10.599304 0.128549 30 6 0 -0.748842 10.926076 0.851644 31 6 0 -0.893635 10.448157 2.145098 32 1 0 4.024542 11.737347 5.970503 33 1 0 0.791235 12.502579 3.462556 34 1 0 0.849605 7.941611 5.352548 35 1 0 -2.242407 8.956956 4.125579 36 1 0 -2.739534 7.104565 8.979816 37 1 0 -0.985683 6.851609 10.484765 38 1 0 0.697414 5.831969 11.965089 39 1 0 3.163618 4.934163 8.548909 40 1 0 1.454410 5.936770 7.061486 41 1 0 1.972779 8.705772 2.481412 42 1 0 0.543968 10.955165 -0.885137 43 1 0 -1.529229 11.547656 0.425439 44 1 0 -0.975073 11.057012 4.874430 45 1 0 -0.276067 10.079120 6.177949 46 1 0 -0.498539 6.482915 3.651309 47 1 0 -2.273886 6.495031 3.601595 48 1 0 -1.346521 7.412878 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893390 0.000000 3 F 8.733766 5.428512 0.000000 4 O 4.621837 4.241510 4.796117 0.000000 5 N 5.414375 3.857462 5.491217 2.828165 0.000000 6 N 5.918652 5.158688 6.044151 3.047597 1.349150 7 N 7.604261 5.267305 5.338045 4.417380 2.190420 8 N 2.553787 5.229361 7.394252 2.726772 4.352083 9 N 9.344814 12.619544 13.022901 8.918360 10.074924 10 C 7.199025 5.799430 5.912061 3.990897 2.080843 11 C 6.558830 3.964844 5.037618 3.754186 1.344717 12 C 4.052423 3.005690 5.794468 2.422954 1.442461 13 C 4.016655 2.878456 4.879975 1.405081 2.474907 14 C 2.854009 2.985709 5.900308 2.441686 3.831634 15 C 3.744825 3.802896 5.648824 2.946975 5.025207 16 C 1.735255 4.200259 7.172737 2.922365 4.250785 17 C 1.714922 6.302500 9.520254 4.940036 5.875126 18 C 2.541726 6.310525 8.754308 4.025746 5.293917 19 C 8.184067 11.505279 12.133934 7.885544 9.078189 20 C 3.979944 7.583908 9.423989 4.683239 5.988803 21 C 4.700434 8.667919 10.762697 5.995812 6.960623 22 C 6.075046 9.888381 11.539453 6.874214 7.863141 23 C 6.759569 10.151872 11.111773 6.676146 7.916678 24 C 6.290304 9.249883 9.820760 5.529104 7.077576 25 C 4.973006 7.936133 8.906633 4.399941 6.066347 26 C 5.254862 2.375945 3.627894 2.357730 2.957925 27 C 6.423559 3.626400 2.351194 2.647354 3.572543 28 C 7.602521 4.082107 1.346417 4.033789 4.571519 29 C 7.848564 3.620326 2.355970 4.946638 5.045427 30 C 6.926739 2.346905 3.614158 4.797023 4.627971 31 C 5.594082 1.355626 4.073139 3.684589 3.621780 32 H 7.994041 6.873625 6.522776 4.708322 3.122847 33 H 6.728650 3.344529 4.855316 4.247119 2.133505 34 H 4.076664 4.769135 5.747014 0.978883 3.237566 35 H 2.859033 2.265178 6.244488 3.361236 4.105289 36 H 2.451016 7.214661 10.599991 6.001384 6.793499 37 H 4.426875 8.677942 11.294909 6.499545 7.203660 38 H 6.776608 10.749765 12.580030 7.892986 8.702695 39 H 7.115647 9.692792 9.657520 5.724727 7.417855 40 H 4.911219 7.321492 7.914533 3.567093 5.593882 41 H 6.561617 4.514827 2.592975 2.248647 3.694526 42 H 8.887385 4.508521 2.599822 5.991509 6.008097 43 H 7.368715 2.559800 4.514153 5.767061 5.364691 44 H 4.108337 2.313092 6.128543 3.364951 2.072363 45 H 3.472948 3.844864 6.735556 2.717478 2.046571 46 H 4.221823 4.646547 5.538128 2.604295 5.144466 47 H 3.518538 4.379213 6.626836 3.933375 5.938468 48 H 4.646100 3.475044 4.927565 3.338101 5.216051 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429555 6.390464 0.000000 9 N 9.082983 11.161407 7.616853 0.000000 10 C 1.321603 1.358164 5.710026 9.849415 0.000000 11 C 2.203381 1.322076 5.622071 11.240194 2.086644 12 C 2.430591 3.595028 3.343741 9.959102 3.466848 13 C 3.268320 4.342516 2.936184 9.932448 4.233663 14 C 4.599467 5.839133 2.466941 10.019128 5.691196 15 C 5.704543 6.833465 3.156243 10.327125 6.707394 16 C 4.711082 6.398077 1.304307 8.879928 5.968634 17 C 5.997125 8.001864 2.305017 7.760174 7.317588 18 C 5.207964 7.321499 1.376174 6.856096 6.512274 19 C 8.153558 10.291375 6.471179 1.163359 9.006838 20 C 5.575646 7.805359 2.454857 5.389448 6.798368 21 C 6.462747 8.719624 3.724417 4.831540 7.648980 22 C 7.175651 9.430181 4.867733 3.509056 8.251515 23 C 7.107213 9.311168 5.075045 2.592278 8.081998 24 C 6.308645 8.458232 4.238822 3.509268 7.277775 25 C 5.492482 7.666620 2.858265 4.832168 6.595727 26 C 3.956559 4.229996 4.394267 11.252936 4.540638 27 C 4.285136 4.257652 5.156892 11.401968 4.591712 28 C 5.349061 4.780801 6.511808 12.710877 5.401343 29 C 6.049680 5.253110 7.185870 13.809302 6.093191 30 C 5.821963 5.226295 6.663020 13.695088 6.053987 31 C 4.845292 4.734412 5.331327 12.482714 5.328064 32 H 2.100638 2.150681 6.335873 9.550193 1.081672 33 H 3.230914 2.150446 6.104111 12.182862 3.146765 34 H 3.244087 4.993155 1.871395 8.084039 4.359033 35 H 5.084491 6.084812 3.317761 10.924847 6.118864 36 H 6.861108 8.893533 3.349021 7.722135 8.170924 37 H 6.824881 9.042670 4.066025 5.637491 8.040849 38 H 7.996020 10.236485 5.828112 3.490160 9.043057 39 H 6.581154 8.608117 4.881059 3.490928 7.422669 40 H 5.110877 7.163501 2.511480 5.648211 6.181624 41 H 4.071601 4.329650 4.902118 10.586257 4.387313 42 H 6.986770 5.958555 8.262180 14.807147 6.900516 43 H 6.627091 5.915922 7.425731 14.613904 6.837970 44 H 3.262776 3.967380 4.052500 10.891576 4.125059 45 H 2.527662 4.201174 2.745718 9.134522 3.762859 46 H 5.591412 6.853665 2.959019 9.579976 6.576256 47 H 6.617917 7.836970 3.472766 10.541407 7.685210 48 H 6.028833 6.809969 4.157438 11.270760 6.880038 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.324806 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811225 3.913748 2.553569 1.532997 0.000000 16 C 5.413979 2.953173 2.505721 1.501887 2.481021 17 C 7.162913 4.732678 4.781262 3.914684 4.691798 18 C 6.619997 4.331813 4.226517 3.661933 4.345185 19 C 10.281957 8.883462 8.850536 8.888888 9.227833 20 C 7.321836 5.299511 5.225502 4.916066 5.463558 21 C 8.296090 6.323485 6.462065 6.129628 6.763633 22 C 9.167534 7.399515 7.522748 7.323850 7.871838 23 C 9.170457 7.597957 7.554994 7.514546 7.902726 24 C 8.299127 6.772801 6.532821 6.569518 6.830939 25 C 7.332706 5.582667 5.284198 5.209736 5.523350 26 C 3.187051 2.502836 1.520207 2.534756 3.001353 27 C 3.557960 3.558822 2.529398 3.631763 3.688087 28 C 4.185649 4.691627 3.804265 4.784173 4.697596 29 C 4.493862 5.048856 4.347037 5.135727 5.138064 30 C 4.199821 4.366738 3.844403 4.425713 4.666130 31 C 3.551212 3.092112 2.557070 3.118737 3.625006 32 H 3.131285 4.454134 5.157502 6.596030 7.552778 33 H 1.080664 2.847511 3.526861 4.801229 5.821437 34 H 4.365913 2.663778 1.921352 2.471824 3.048572 35 H 4.862598 2.744968 2.170134 1.093037 2.158187 36 H 8.081222 5.685958 5.840080 4.953261 5.697620 37 H 8.535426 6.468738 6.753648 6.299220 7.052403 38 H 9.998915 8.254165 8.482657 8.257802 8.857619 39 H 8.555968 7.242441 6.880313 7.045015 7.164383 40 H 6.799297 5.117447 4.578721 4.582171 4.735855 41 H 3.864702 3.802711 2.723002 3.875153 3.838144 42 H 5.317844 6.094007 5.431360 6.189478 6.109383 43 H 4.862927 5.049458 4.694525 5.099559 5.379516 44 H 2.727601 1.090503 2.193519 2.810907 4.225627 45 H 3.309842 1.091112 2.181689 2.753359 4.188319 46 H 5.988878 4.210987 2.772475 2.166535 1.092402 47 H 6.772833 4.711447 3.507565 2.172246 1.092942 48 H 5.768956 4.233567 2.815894 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590449 2.535608 1.466755 4.226090 0.000000 21 C 4.716925 3.032144 2.500742 3.716784 1.403211 22 C 5.971898 4.410145 3.771762 2.451246 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942888 3.760032 2.451169 2.424746 25 C 4.148603 3.760445 2.481923 3.717113 1.403004 26 C 3.850542 6.217382 5.715530 10.201823 6.704986 27 C 4.868736 7.214202 6.515734 10.418640 7.308211 28 C 6.129052 8.515474 7.875038 11.750652 8.692786 29 C 6.577137 8.977076 8.523888 12.808936 9.494791 30 C 5.864820 8.201988 7.933822 12.641440 9.044800 31 C 4.514052 6.830264 6.574605 11.406288 7.713079 32 H 6.759452 7.928143 7.032766 8.803354 7.107601 33 H 5.676762 7.563853 7.156549 11.194075 8.009225 34 H 2.412188 4.131129 3.107945 7.020674 3.706123 35 H 2.121059 4.272496 4.332289 9.781074 5.694193 36 H 3.491419 1.081060 2.215541 6.611657 2.942285 37 H 4.824479 2.746868 2.727981 4.584389 2.163229 38 H 6.862355 5.077589 4.648219 2.673168 3.408995 39 H 6.175226 5.882386 4.631246 2.673440 3.409773 40 H 3.767012 4.026904 2.681410 4.593269 2.153018 41 H 4.889133 7.110089 6.236019 9.646342 6.839399 42 H 7.644923 10.048592 9.603846 13.824033 10.567396 43 H 6.510145 8.765875 8.639111 13.541962 9.826089 44 H 3.359010 5.079799 4.953032 9.799770 6.063354 45 H 2.559322 3.872754 3.486415 8.044744 4.415807 46 H 2.756281 4.797664 4.168665 8.517695 5.050029 47 H 2.702895 4.532613 4.420895 9.432841 5.596718 48 H 3.435155 5.726811 5.396808 10.189077 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967904 8.999539 8.949007 7.849207 6.649375 27 C 8.626755 9.520309 9.268241 8.057023 6.988818 28 C 10.013052 10.904600 10.627084 9.395066 8.353970 29 C 10.780101 11.772789 11.621968 10.443718 9.319224 30 C 10.267474 11.363535 11.376714 10.291136 9.073502 31 C 8.911936 10.034658 10.110674 9.076473 7.823889 32 H 7.867456 8.299711 8.023316 7.273044 6.785065 33 H 9.013175 9.971222 10.031236 9.140836 8.091999 34 H 5.029548 5.920326 5.767783 4.661046 3.470588 35 H 6.797988 8.064123 8.383644 7.524490 6.151322 36 H 2.940047 4.261547 5.278876 5.290474 4.290574 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395876 2.144933 1.084694 41 H 8.173983 8.951204 8.567428 7.305155 6.340679 42 H 11.858661 12.838883 12.658549 11.460483 10.359549 43 H 11.003402 12.152344 12.248319 11.207781 9.956574 44 H 7.008931 8.164307 8.485002 7.726818 6.498046 45 H 5.334558 6.432057 6.740164 6.042618 4.862007 46 H 6.414538 7.393460 7.255450 6.089008 4.861694 47 H 6.811005 7.960324 8.092219 7.109959 5.798142 48 H 7.817978 8.910328 8.888748 7.764273 6.488130 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387490 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391877 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506567 5.411307 6.186206 6.971324 7.045997 33 H 3.029865 3.510010 3.877404 3.859444 3.416733 34 H 3.192567 3.612371 4.998972 5.878813 5.632069 35 H 2.761920 4.048131 5.009172 5.062397 4.102051 36 H 7.271804 8.289874 9.586884 10.019058 9.199673 37 H 8.272348 9.073253 10.446651 11.099633 10.462045 38 H 9.975164 10.539360 11.924647 12.764122 12.310575 39 H 8.075034 8.096442 9.378536 10.519659 10.509912 40 H 5.840139 6.067091 7.410076 8.421867 8.264964 41 H 2.147234 1.082981 2.149426 3.407607 3.872095 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383467 2.165409 1.084904 44 H 2.739666 3.977913 4.908331 4.960761 4.031270 45 H 3.453177 4.465040 5.683904 6.108662 5.413905 46 H 3.330012 3.685445 4.785979 5.491117 5.257609 47 H 4.009167 4.748922 5.679537 6.002368 5.433429 48 H 2.665077 3.207639 3.966894 4.283426 3.885782 31 32 33 34 35 31 C 0.000000 32 H 6.362719 0.000000 33 H 2.965659 4.162889 0.000000 34 H 4.428249 4.986953 4.937398 0.000000 35 H 2.822264 7.099927 4.713176 3.478062 0.000000 36 H 7.829452 8.733348 8.487935 5.171039 5.219397 37 H 9.082603 8.327746 9.187073 5.558420 6.815503 38 H 10.966898 9.048665 10.807355 6.942583 8.936779 39 H 9.374125 7.326164 9.422319 4.961464 8.060634 40 H 7.073670 6.437586 7.516778 2.702896 5.604242 41 H 3.371253 5.057068 4.095661 3.176300 4.531465 42 H 3.392062 7.728260 4.621479 6.934236 6.071573 43 H 2.137781 7.850356 3.939608 6.552772 4.572897 44 H 2.797604 5.163369 2.683821 3.641946 2.564596 45 H 4.096518 4.613891 3.792841 2.552913 3.055809 46 H 4.260037 7.310676 6.159180 2.615244 3.063802 47 H 4.433247 8.530169 6.745734 3.861946 2.517265 48 H 3.079505 7.764855 5.621623 3.716993 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324834 0.000000 38 H 4.726941 2.462487 0.000000 39 H 6.304247 4.963953 4.307959 0.000000 40 H 4.757405 4.302304 4.962796 2.477708 0.000000 41 H 8.185293 8.731785 9.991268 7.242765 5.377096 42 H 11.087191 12.184156 13.834702 11.494183 9.442564 43 H 9.715105 11.114780 13.068686 11.478322 9.188105 44 H 5.965682 7.011518 8.965252 8.253474 6.074742 45 H 4.771489 5.428540 7.244098 6.627478 4.575397 46 H 5.813905 6.860711 8.424546 6.308448 3.967568 47 H 5.432644 7.011750 8.900354 7.515229 5.116903 48 H 6.732053 8.111572 9.907311 8.017859 5.634466 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957388 4.510138 0.000000 45 H 4.539579 7.164292 6.067815 1.773145 0.000000 46 H 3.523800 6.455012 6.092632 4.758726 4.400692 47 H 4.916945 6.925594 6.014275 4.911078 4.845056 48 H 3.563124 5.188290 4.585997 4.420081 4.745783 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326968 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8571731052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8027658681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000032 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000225 -0.000003081 -0.000001836 2 9 -0.000000395 -0.000001640 -0.000001105 3 9 0.000002334 0.000002586 0.000001144 4 8 0.000000671 0.000000828 -0.000000040 5 7 -0.000002492 0.000001661 0.000000918 6 7 -0.000001622 0.000000992 0.000001097 7 7 -0.000003136 0.000002529 0.000002092 8 7 0.000000139 -0.000000768 -0.000000683 9 7 -0.000000001 0.000002082 0.000001126 10 6 -0.000002711 0.000002115 0.000002123 11 6 -0.000002225 0.000000405 0.000000766 12 6 -0.000001597 -0.000000704 -0.000000020 13 6 0.000000277 0.000000128 -0.000000320 14 6 0.000000721 -0.000001373 -0.000000821 15 6 0.000002335 -0.000000916 -0.000000892 16 6 0.000000479 -0.000001862 -0.000001234 17 6 -0.000000512 -0.000002377 -0.000001756 18 6 0.000000162 -0.000001539 -0.000000683 19 6 0.000000486 0.000001220 0.000001171 20 6 0.000000055 -0.000000646 -0.000000283 21 6 -0.000000778 -0.000000960 -0.000000862 22 6 -0.000000422 -0.000000444 -0.000000174 23 6 -0.000000247 0.000000860 0.000000533 24 6 0.000000740 0.000001122 0.000000431 25 6 0.000000722 0.000000420 0.000000150 26 6 0.000000522 0.000000162 0.000000154 27 6 0.000001365 0.000001229 0.000000467 28 6 0.000001021 0.000001595 0.000001164 29 6 0.000001253 0.000000861 0.000000194 30 6 0.000000607 -0.000000280 -0.000000277 31 6 -0.000000164 -0.000000462 -0.000000201 32 1 -0.000002986 0.000003135 0.000002452 33 1 -0.000002271 0.000000704 0.000000911 34 1 0.000000644 0.000000232 0.000000507 35 1 0.000000307 -0.000001949 -0.000001332 36 1 -0.000000571 -0.000003145 -0.000001825 37 1 -0.000001281 -0.000001834 -0.000000954 38 1 -0.000001205 -0.000000642 -0.000000182 39 1 0.000001386 0.000001904 0.000001025 40 1 0.000001300 0.000000704 0.000000203 41 1 0.000001440 0.000001829 0.000000917 42 1 0.000001327 0.000001118 0.000000527 43 1 0.000000109 -0.000000837 -0.000000559 44 1 -0.000001863 -0.000001003 -0.000000447 45 1 -0.000001700 -0.000000496 0.000000027 46 1 0.000002707 -0.000000456 -0.000000769 47 1 0.000002692 -0.000002025 -0.000001748 48 1 0.000002601 -0.000000980 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000106 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 DE= 2.18D-11 DEPred=-2.52D-11 R=-8.67D-01 Trust test=-8.67D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00297 0.00335 0.00445 0.00665 Eigenvalues --- 0.00873 0.00968 0.01453 0.01543 0.01650 Eigenvalues --- 0.01806 0.01895 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02151 0.02169 0.02178 0.02183 Eigenvalues --- 0.02196 0.02204 0.02214 0.02217 0.02226 Eigenvalues --- 0.02232 0.02241 0.02245 0.02289 0.02421 Eigenvalues --- 0.02482 0.02525 0.02960 0.03303 0.04677 Eigenvalues --- 0.04776 0.04900 0.05218 0.05456 0.05543 Eigenvalues --- 0.05636 0.06005 0.06139 0.06709 0.07213 Eigenvalues --- 0.07256 0.08437 0.08506 0.09364 0.12584 Eigenvalues --- 0.14564 0.15696 0.15770 0.15914 0.15984 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16011 Eigenvalues --- 0.16015 0.16089 0.16201 0.16780 0.18461 Eigenvalues --- 0.19157 0.20462 0.21108 0.22017 0.22105 Eigenvalues --- 0.22586 0.22950 0.23373 0.23617 0.23951 Eigenvalues --- 0.24200 0.24718 0.24970 0.24980 0.25021 Eigenvalues --- 0.25180 0.25480 0.25787 0.25873 0.26959 Eigenvalues --- 0.27789 0.28512 0.29610 0.30139 0.30455 Eigenvalues --- 0.31578 0.33412 0.34397 0.34461 0.34535 Eigenvalues --- 0.34594 0.34752 0.34871 0.34955 0.35292 Eigenvalues --- 0.35360 0.35390 0.35414 0.35434 0.35458 Eigenvalues --- 0.35661 0.35909 0.35950 0.36516 0.37081 Eigenvalues --- 0.40608 0.41304 0.42014 0.42235 0.42311 Eigenvalues --- 0.42908 0.43707 0.45371 0.46164 0.46384 Eigenvalues --- 0.46701 0.46936 0.47143 0.47283 0.47689 Eigenvalues --- 0.47851 0.48183 0.49507 0.50863 0.52358 Eigenvalues --- 0.52614 0.54113 0.54467 0.55989 0.59450 Eigenvalues --- 0.63928 0.67270 1.25973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.83929140D-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= 2.30964942D-03 Quartic linear search produced a step of -0.67899. Iteration 1 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 -0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 -0.00000 0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 -0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 -0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 -0.00000 0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 -0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 -0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 -0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 -0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 -0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 -0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 -0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 0.00000 2.70027 R33 2.65168 -0.00000 -0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 -0.00000 0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 -0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 0.00000 2.64973 R40 2.62030 0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 -0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 -0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 -0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 -0.00000 0.00000 -0.00000 1.78644 A7 1.78449 0.00000 -0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 -0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 -0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 -0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90260 -0.00000 -0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 -0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 -0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 -0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A24 1.91041 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 -0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 -0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 -0.00000 0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 -0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 -0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 -0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 -0.00000 0.00000 0.00000 1.92830 A36 1.89763 -0.00000 -0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 -0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 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0.00000 2.09248 A58 2.09345 -0.00000 -0.00000 -0.00000 -0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 0.00000 2.09725 A60 2.08821 0.00000 -0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 -0.00000 0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 -0.00000 0.00000 2.10191 A63 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 -0.00000 0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 -0.00000 0.00000 2.09343 A66 2.10015 -0.00000 -0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 -0.00000 -0.00000 0.00000 0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 -0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 -0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 -0.00000 0.00000 -0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 -0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 -0.00000 -0.00000 0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 -0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 -0.00000 -0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 0.00000 0.00000 -0.00000 0.00000 0.00075 D2 3.14056 0.00000 0.00001 -0.00000 0.00001 3.14057 D3 0.00746 -0.00000 -0.00000 0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 -0.00000 0.00000 -3.10987 D5 1.28448 -0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 0.00000 0.00000 -0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 -0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 0.00000 0.00001 -0.00000 0.00000 0.00845 D9 3.06142 0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01000 -0.00000 -0.00001 0.00000 -0.00000 -0.01000 D11 3.13984 -0.00000 -0.00000 0.00000 -0.00000 3.13983 D12 -3.05390 -0.00000 -0.00000 0.00001 0.00000 -3.05389 D13 0.09594 0.00000 0.00000 0.00000 0.00001 0.09594 D14 -1.55411 0.00000 0.00002 0.00001 0.00003 -1.55408 D15 2.58965 0.00000 0.00002 0.00001 0.00003 2.58968 D16 0.54078 0.00000 0.00002 0.00001 0.00003 0.54081 D17 1.48014 -0.00000 0.00001 0.00000 0.00002 1.48016 D18 -0.65929 0.00000 0.00002 0.00000 0.00002 -0.65927 D19 -2.70816 0.00000 0.00002 0.00000 0.00002 -2.70814 D20 -0.00449 -0.00000 -0.00000 0.00000 -0.00000 -0.00449 D21 3.12922 -0.00000 -0.00000 0.00000 -0.00000 3.12921 D22 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D23 -3.13477 -0.00000 -0.00000 0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00001 -0.00000 0.00000 0.00664 D25 3.13959 -0.00000 -0.00000 -0.00000 -0.00000 3.13959 D26 -0.00881 -0.00000 -0.00000 0.00000 -0.00000 -0.00881 D27 3.13454 -0.00000 -0.00001 0.00000 -0.00001 3.13454 D28 0.01492 0.00000 -0.00000 -0.00000 -0.00000 0.01492 D29 -3.13812 0.00000 -0.00000 -0.00000 -0.00000 -3.13812 D30 0.94502 -0.00000 0.00001 0.00000 0.00002 0.94503 D31 3.06727 0.00000 0.00001 0.00000 0.00002 3.06729 D32 -1.10282 0.00000 0.00001 0.00000 0.00002 -1.10280 D33 3.06581 -0.00000 0.00001 0.00000 0.00001 3.06582 D34 -1.09512 -0.00000 0.00001 0.00000 0.00001 -1.09511 D35 1.01797 0.00000 0.00001 0.00000 0.00001 1.01798 D36 -1.11919 -0.00000 0.00001 0.00000 0.00001 -1.11917 D37 1.00307 0.00000 0.00001 0.00000 0.00001 1.00308 D38 3.11616 0.00000 0.00001 0.00000 0.00001 3.11618 D39 -1.04063 0.00000 0.00000 -0.00000 0.00000 -1.04063 D40 1.07871 0.00000 0.00000 -0.00000 0.00000 1.07871 D41 -3.13829 0.00000 0.00000 -0.00000 0.00000 -3.13829 D42 3.12850 0.00000 0.00000 -0.00000 -0.00000 3.12850 D43 -1.03534 0.00000 0.00000 -0.00000 -0.00000 -1.03534 D44 1.03084 -0.00000 0.00000 -0.00000 -0.00000 1.03084 D45 1.03248 -0.00000 0.00000 -0.00000 0.00000 1.03248 D46 -3.13136 0.00000 0.00000 -0.00000 0.00000 -3.13136 D47 -1.06518 -0.00000 0.00000 -0.00000 0.00000 -1.06518 D48 -0.03445 -0.00000 -0.00001 -0.00000 -0.00001 -0.03445 D49 -3.13701 -0.00000 -0.00000 -0.00000 -0.00001 -3.13702 D50 2.04057 0.00000 -0.00001 -0.00000 -0.00001 2.04056 D51 -1.06200 0.00000 -0.00000 -0.00000 -0.00000 -1.06200 D52 -2.14169 -0.00000 -0.00001 -0.00000 -0.00001 -2.14170 D53 1.03893 -0.00000 -0.00000 -0.00000 -0.00000 1.03892 D54 1.00600 0.00000 0.00000 -0.00000 0.00000 1.00601 D55 3.10247 0.00000 0.00000 -0.00000 0.00000 3.10247 D56 -1.08634 0.00000 0.00000 0.00000 0.00000 -1.08634 D57 -1.11341 -0.00000 0.00000 -0.00000 0.00000 -1.11341 D58 0.98305 -0.00000 0.00000 -0.00000 0.00000 0.98306 D59 3.07743 -0.00000 0.00000 0.00000 0.00000 3.07743 D60 3.09219 -0.00000 0.00000 0.00000 0.00000 3.09219 D61 -1.09453 -0.00000 0.00000 0.00000 0.00000 -1.09453 D62 0.99985 0.00000 0.00000 0.00000 0.00000 0.99985 D63 2.33842 -0.00000 -0.00001 0.00000 -0.00001 2.33841 D64 -0.80511 -0.00000 -0.00001 0.00000 -0.00000 -0.80511 D65 -1.81003 -0.00000 -0.00001 0.00000 -0.00001 -1.81004 D66 1.32962 0.00000 -0.00001 0.00000 -0.00000 1.32962 D67 0.27584 -0.00000 -0.00001 0.00000 -0.00001 0.27583 D68 -2.86769 0.00000 -0.00001 0.00000 -0.00000 -2.86769 D69 -0.01405 0.00000 0.00000 -0.00000 0.00000 -0.01405 D70 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D71 3.10078 0.00000 -0.00000 0.00000 -0.00000 3.10078 D72 -0.02840 -0.00000 -0.00000 0.00000 -0.00000 -0.02840 D73 2.85480 -0.00000 -0.00002 0.00000 -0.00002 2.85478 D74 -0.28465 -0.00000 -0.00002 0.00000 -0.00002 -0.28467 D75 -0.29980 -0.00000 -0.00002 0.00000 -0.00002 -0.29982 D76 2.84393 -0.00000 -0.00002 0.00000 -0.00002 2.84391 D77 3.13305 0.00000 -0.00000 0.00000 -0.00000 3.13305 D78 -0.02820 -0.00000 -0.00000 0.00000 -0.00000 -0.02820 D79 -0.01067 0.00000 -0.00000 0.00000 -0.00000 -0.01067 D80 3.11127 -0.00000 -0.00000 0.00000 -0.00000 3.11127 D81 -3.13644 0.00000 0.00000 -0.00000 0.00000 -3.13643 D82 -0.00375 -0.00000 0.00000 -0.00000 0.00000 -0.00375 D83 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D84 3.13993 -0.00000 0.00000 -0.00000 0.00000 3.13993 D85 0.00685 -0.00000 -0.00000 0.00000 -0.00000 0.00685 D86 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D87 -3.11530 0.00000 0.00000 -0.00000 0.00000 -3.11530 D88 0.01630 0.00000 0.00000 -0.00000 0.00000 0.01630 D89 3.13831 0.00000 -0.00000 -0.00000 -0.00000 3.13831 D90 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D91 0.00666 0.00000 0.00000 -0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 -0.00000 0.00000 -3.13118 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D95 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D98 -3.13272 0.00000 -0.00000 0.00000 -0.00000 -3.13272 D99 3.13758 -0.00000 -0.00000 0.00000 -0.00000 3.13758 D100 0.00495 0.00000 -0.00000 0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03247 D103 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 -0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 -0.00000 -0.00000 -0.00000 -0.02769 D106 3.10244 -0.00000 -0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 -0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D121 3.13077 0.00000 -0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 -0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.635721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706576 2 9 0 -2.013900 10.796825 2.824171 3 9 0 2.464218 9.475794 0.054682 4 8 0 1.049263 8.394191 4.507855 5 7 0 1.082884 11.160501 5.095209 6 7 0 2.109130 10.876172 5.923571 7 7 0 2.699890 12.491251 4.453076 8 7 0 -0.529463 7.361484 6.476719 9 7 0 3.814894 4.263599 11.912353 10 6 0 3.051024 11.701025 5.500386 11 6 0 1.453059 12.115837 4.224251 12 6 0 -0.144418 10.404216 5.144752 13 6 0 -0.083992 9.167701 4.205086 14 6 0 -1.387621 8.322163 4.372805 15 6 0 -1.376698 7.099895 3.447591 16 6 0 -1.519712 7.874381 5.800288 17 6 0 -2.201392 7.296833 8.062145 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015959 4.735895 11.210895 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089885 6.417057 10.052483 22 6 0 0.857215 5.852474 10.892013 23 6 0 2.034407 5.315562 10.349296 24 6 0 2.251696 5.350584 8.964500 25 6 0 1.295011 5.914478 8.134174 26 6 0 0.063130 9.644427 2.769079 27 6 0 1.203942 9.323244 2.033707 28 6 0 1.350983 9.800101 0.739060 29 6 0 0.394714 10.599311 0.128560 30 6 0 -0.748828 10.926074 0.851648 31 6 0 -0.893629 10.448151 2.145100 32 1 0 4.024546 11.737372 5.970435 33 1 0 0.791173 12.502613 3.462578 34 1 0 0.849607 7.941603 5.352552 35 1 0 -2.242405 8.956950 4.125580 36 1 0 -2.739529 7.104578 8.979825 37 1 0 -0.985656 6.851657 10.484772 38 1 0 0.697437 5.832009 11.965095 39 1 0 3.163585 4.934097 8.548902 40 1 0 1.454380 5.936713 7.061482 41 1 0 1.972793 8.705780 2.481428 42 1 0 0.543993 10.955176 -0.885124 43 1 0 -1.529217 11.547652 0.425440 44 1 0 -0.975083 11.056998 4.874438 45 1 0 -0.276058 10.079115 6.177954 46 1 0 -0.498536 6.482910 3.651313 47 1 0 -2.273882 6.495026 3.601594 48 1 0 -1.346514 7.412873 2.400685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621835 4.241511 4.796114 0.000000 5 N 5.414370 3.857454 5.491196 2.828177 0.000000 6 N 5.918666 5.158678 6.044089 3.047589 1.349151 7 N 7.604256 5.267280 5.338014 4.417406 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352098 9 N 9.344814 12.619546 13.022890 8.918357 10.074949 10 C 7.199034 5.799411 5.911996 3.990904 2.080843 11 C 6.558815 3.964823 5.037616 3.754215 1.344717 12 C 4.052413 3.005695 5.794460 2.422956 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474908 14 C 2.854010 2.985707 5.900315 2.441686 3.831635 15 C 3.744831 3.802890 5.648838 2.946973 5.025208 16 C 1.735255 4.200259 7.172741 2.922365 4.250791 17 C 1.714922 6.302497 9.520255 4.940033 5.875127 18 C 2.541726 6.310524 8.754308 4.025745 5.293927 19 C 8.184067 11.505281 12.133925 7.885542 9.078213 20 C 3.979944 7.583909 9.423986 4.683237 5.988818 21 C 4.700435 8.667913 10.762683 5.995801 6.960619 22 C 6.075047 9.888376 11.539439 6.874204 7.863142 23 C 6.759568 10.151874 11.111766 6.676144 7.916700 24 C 6.290302 9.249892 9.820763 5.529112 7.077618 25 C 4.973004 7.936142 8.906639 4.399951 6.066389 26 C 5.254861 2.375945 3.627894 2.357729 2.957914 27 C 6.423560 3.626400 2.351194 2.647351 3.572528 28 C 7.602524 4.082106 1.346418 4.033786 4.571499 29 C 7.848567 3.620325 2.355970 4.946637 5.045405 30 C 6.926740 2.346904 3.614158 4.797021 4.627952 31 C 5.594081 1.355625 4.073139 3.684588 3.621766 32 H 7.994058 6.873605 6.522691 4.708323 3.122848 33 H 6.728623 3.344505 4.855356 4.247157 2.133505 34 H 4.076664 4.769138 5.747011 0.978883 3.237583 35 H 2.859032 2.265176 6.244495 3.361237 4.105286 36 H 2.451017 7.214659 10.599992 6.001380 6.793497 37 H 4.426877 8.677928 11.294888 6.499527 7.203637 38 H 6.776609 10.749756 12.580009 7.892971 8.702685 39 H 7.115644 9.692806 9.657531 5.724743 7.417912 40 H 4.911215 7.321507 7.914551 3.567118 5.593943 41 H 6.561618 4.514828 2.592975 2.248644 3.694515 42 H 8.887388 4.508521 2.599822 5.991507 6.008073 43 H 7.368715 2.559799 4.514153 5.767060 5.364672 44 H 4.108314 2.313099 6.128543 3.364951 2.072361 45 H 3.472946 3.844876 6.735546 2.717477 2.046572 46 H 4.221828 4.646543 5.538142 2.604293 5.144471 47 H 3.518549 4.379207 6.626851 3.933374 5.938470 48 H 4.646106 3.475037 4.927581 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429579 6.390490 0.000000 9 N 9.083020 11.161465 7.616852 0.000000 10 C 1.321603 1.358164 5.710055 9.849473 0.000000 11 C 2.203381 1.322076 5.622088 11.240232 2.086644 12 C 2.430593 3.595027 3.343742 9.959104 3.466849 13 C 3.268309 4.342520 2.936185 9.932446 4.233657 14 C 4.599468 5.839134 2.466940 10.019126 5.691196 15 C 5.704537 6.833469 3.156240 10.327119 6.707391 16 C 4.711097 6.398086 1.304306 8.879927 5.968649 17 C 5.997146 8.001870 2.305017 7.760174 7.317608 18 C 5.207991 7.321520 1.376174 6.856095 6.512304 19 C 8.153595 10.291431 6.471179 1.163359 9.006896 20 C 5.575678 7.805392 2.454857 5.389448 6.798408 21 C 6.462761 8.719635 3.724414 4.831541 7.649001 22 C 7.175670 9.430202 4.867731 3.509057 8.251544 23 C 7.107250 9.311218 5.075045 2.592278 8.082053 24 C 6.308700 8.458307 4.238822 3.509268 7.277851 25 C 5.492537 7.666689 2.858267 4.832167 6.595798 26 C 3.956530 4.229983 4.394267 11.252933 4.540610 27 C 4.285089 4.257637 5.156893 11.401961 4.591668 28 C 5.349007 4.780769 6.511809 12.710869 5.401285 29 C 6.049631 5.253067 7.185872 13.809296 6.093133 30 C 5.821926 5.226254 6.663021 13.695084 6.053941 31 C 4.845266 4.734384 5.331328 12.482712 5.328032 32 H 2.100639 2.150681 6.335907 9.550268 1.081672 33 H 3.230915 2.150446 6.104124 12.182895 3.146765 34 H 3.244095 4.993186 1.871396 8.084035 4.359053 35 H 5.084491 6.084803 3.317761 10.924846 6.118859 36 H 6.861129 8.893536 3.349020 7.722134 8.170944 37 H 6.824879 9.042656 4.066021 5.637492 8.040849 38 H 7.996028 10.236491 5.828109 3.490161 9.043074 39 H 6.581223 8.608216 4.881061 3.490927 7.422765 40 H 5.110948 7.163592 2.511484 5.648211 6.181714 41 H 4.071552 4.329648 4.902119 10.586248 4.387275 42 H 6.986718 5.958506 8.262182 14.807140 6.900452 43 H 6.627059 5.915876 7.425732 14.613902 6.837925 44 H 3.262782 3.967374 4.052493 10.891574 4.125059 45 H 2.527673 4.201175 2.745723 9.134519 3.762866 46 H 5.591407 6.853679 2.959015 9.579968 6.576258 47 H 6.617916 7.836973 3.472765 10.541403 7.685211 48 H 6.028818 6.809965 4.157435 11.270753 6.880025 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324815 1.554218 0.000000 14 C 4.741676 2.544877 1.562854 0.000000 15 C 5.811231 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953172 2.505721 1.501887 2.481021 17 C 7.162907 4.732669 4.781259 3.914684 4.691802 18 C 6.620007 4.331809 4.226515 3.661933 4.345185 19 C 10.281993 8.883464 8.850534 8.888887 9.227828 20 C 7.321856 5.299509 5.225500 4.916065 5.463557 21 C 8.296087 6.323467 6.462053 6.129624 6.763635 22 C 9.167540 7.399502 7.522738 7.323846 7.871838 23 C 9.170490 7.597958 7.554992 7.514544 7.902722 24 C 8.299182 6.772816 6.532828 6.569518 6.830931 25 C 7.332758 5.582684 5.284207 5.209737 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557965 3.558816 2.529397 3.631768 3.688096 28 C 4.185643 4.691621 3.804264 4.784178 4.697606 29 C 4.493843 5.048852 4.347037 5.135732 5.138073 30 C 4.199797 4.366737 3.844403 4.425715 4.666133 31 C 3.551195 3.092112 2.557070 3.118738 3.625005 32 H 3.131285 4.454136 5.157494 6.596031 7.552773 33 H 1.080664 2.847509 3.526878 4.801231 5.821448 34 H 4.365941 2.663781 1.921354 2.471825 3.048571 35 H 4.862588 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685947 5.840076 4.953262 5.697626 37 H 8.535399 6.468707 6.753629 6.299214 7.052407 38 H 9.998906 8.254143 8.482642 8.257797 8.857621 39 H 8.556045 7.242467 6.880327 7.045017 7.164372 40 H 6.799371 5.117479 4.578741 4.582175 4.735842 41 H 3.864717 3.802705 2.723001 3.875159 3.838155 42 H 5.317823 6.094002 5.431359 6.189483 6.109392 43 H 4.862897 5.049458 4.694525 5.099561 5.379517 44 H 2.727591 1.090503 2.193517 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753365 4.188323 46 H 5.988893 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760031 2.451169 2.424745 25 C 4.148603 3.760442 2.481923 3.717113 1.403004 26 C 3.850543 6.217379 5.715528 10.201820 6.704984 27 C 4.868739 7.214201 6.515733 10.418634 7.308208 28 C 6.129055 8.515474 7.875037 11.750645 8.692783 29 C 6.577140 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201988 7.933822 12.641437 9.044799 31 C 4.514053 6.830261 6.574604 11.406287 7.713077 32 H 6.759471 7.928174 7.032805 8.803427 7.107653 33 H 5.676760 7.563835 7.156550 11.194105 8.009236 34 H 2.412189 4.131127 3.107944 7.020671 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175226 5.882383 4.631246 2.673440 3.409772 40 H 3.767013 4.026899 2.681409 4.593269 2.153018 41 H 4.889136 7.110088 6.236018 9.646335 6.839396 42 H 7.644926 10.048593 9.603846 13.824027 10.567394 43 H 6.510146 8.765874 8.639111 13.541960 9.826088 44 H 3.358998 5.079779 4.953019 9.799767 6.063345 45 H 2.559328 3.872749 3.486413 8.044742 4.415805 46 H 2.756281 4.797669 4.168665 8.517688 5.050026 47 H 2.702896 4.532622 4.420899 9.432837 5.596719 48 H 3.435155 5.726815 5.396808 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967892 8.999529 8.949005 7.849213 6.649383 27 C 8.626742 9.520296 9.268236 8.057028 6.988825 28 C 10.013039 10.904587 10.627078 9.395071 8.353976 29 C 10.780090 11.772777 11.621964 10.443723 9.319231 30 C 10.267464 11.363526 11.376712 10.291142 9.073510 31 C 8.911927 10.034649 10.110672 9.076479 7.823896 32 H 7.867491 8.299755 8.023385 7.273134 6.785147 33 H 9.013163 9.971219 10.031262 9.140886 8.092045 34 H 5.029537 5.920316 5.767781 4.661052 3.470597 35 H 6.797984 8.064120 8.383643 7.524491 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951190 8.567422 7.305159 6.340686 42 H 11.858650 12.838871 12.658545 11.460488 10.359556 43 H 11.003393 12.152335 12.248317 11.207788 9.956581 44 H 7.008907 8.164287 8.484998 7.726828 6.498055 45 H 5.334539 6.432041 6.740162 6.042631 4.862023 46 H 6.414539 7.393459 7.255444 6.088998 4.861684 47 H 6.811013 7.960329 8.092217 7.109948 5.798131 48 H 7.817978 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506534 5.411252 6.186133 6.971253 7.045942 33 H 3.029887 3.510048 3.877437 3.859458 3.416729 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048136 5.009178 5.062403 4.102055 36 H 7.271801 8.289872 9.586884 10.019059 9.199673 37 H 8.272329 9.073234 10.446631 11.099615 10.462028 38 H 9.975148 10.539342 11.924628 12.764105 12.310561 39 H 8.075047 8.096455 9.378548 10.519671 10.509924 40 H 5.840157 6.067110 7.410093 8.421884 8.264980 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960764 4.031274 45 H 3.453177 4.465033 5.683897 6.108659 5.413907 46 H 3.330014 3.685455 4.785990 5.491124 5.257612 47 H 4.009169 4.748931 5.679549 6.002377 5.433432 48 H 2.665079 3.207650 3.966907 4.283436 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362682 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986971 4.937431 0.000000 35 H 2.822265 7.099924 4.713162 3.478064 0.000000 36 H 7.829450 8.733380 8.487912 5.171036 5.219397 37 H 9.082586 8.327759 9.187036 5.558404 6.815497 38 H 10.966885 9.048697 10.807337 6.942570 8.936774 39 H 9.374138 7.326274 9.422392 4.961476 8.060637 40 H 7.073686 6.437684 7.516848 2.702920 5.604246 41 H 3.371253 5.057016 4.095708 3.176298 4.531470 42 H 3.392062 7.728180 4.621490 6.934235 6.071579 43 H 2.137780 7.850303 3.939590 6.552772 4.572900 44 H 2.797609 5.163372 2.683805 3.641946 2.564585 45 H 4.096522 4.613900 3.792834 2.552914 3.055817 46 H 4.260037 7.310675 6.159204 2.615242 3.063802 47 H 4.433247 8.530170 6.745739 3.861945 2.517265 48 H 3.079504 7.764837 5.621635 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963953 4.307958 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731764 9.991248 7.242778 5.377116 42 H 11.087192 12.184138 13.834685 11.494194 9.442580 43 H 9.715105 11.114764 13.068673 11.478334 9.188119 44 H 5.965659 7.011480 8.965225 8.253495 6.074765 45 H 4.771482 5.428508 7.244074 6.627500 4.575427 46 H 5.813911 6.860716 8.424548 6.308434 3.967551 47 H 5.432656 7.011765 8.900364 7.515212 5.116881 48 H 6.732059 8.111575 9.907311 8.017849 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957391 4.510143 0.000000 45 H 4.539569 7.164289 6.067819 1.773145 0.000000 46 H 3.523812 6.455020 6.092633 4.758719 4.400694 47 H 4.916956 6.925604 6.014276 4.911069 4.845063 48 H 3.563135 5.188301 4.585997 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573402703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029329855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-39992.chk" B after Tr= 0.000013 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000023 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2299 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2345 1314. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000273 -0.000003016 -0.000001928 2 9 -0.000000509 -0.000001617 -0.000000930 3 9 0.000002102 0.000002612 0.000001291 4 8 0.000000605 0.000000765 0.000000389 5 7 -0.000001986 0.000000709 0.000000974 6 7 -0.000002353 0.000001439 0.000001086 7 7 -0.000002782 0.000002339 0.000001919 8 7 0.000000370 -0.000000883 -0.000000591 9 7 0.000000111 0.000002015 0.000001228 10 6 -0.000002726 0.000002223 0.000002040 11 6 -0.000002446 0.000000879 0.000001019 12 6 -0.000001396 -0.000000266 0.000000073 13 6 0.000000161 -0.000000137 -0.000000160 14 6 0.000000743 -0.000001293 -0.000000952 15 6 0.000002305 -0.000001170 -0.000001146 16 6 0.000000444 -0.000001640 -0.000001041 17 6 -0.000000341 -0.000002543 -0.000001498 18 6 0.000000098 -0.000001378 -0.000001026 19 6 0.000000231 0.000001357 0.000000994 20 6 0.000000032 -0.000000670 -0.000000414 21 6 -0.000000716 -0.000001044 -0.000000566 22 6 -0.000000736 -0.000000334 -0.000000085 23 6 0.000000069 0.000000733 0.000000406 24 6 0.000000804 0.000001125 0.000000484 25 6 0.000000752 0.000000447 0.000000120 26 6 0.000000485 0.000000200 0.000000014 27 6 0.000001115 0.000001249 0.000000628 28 6 0.000001529 0.000001538 0.000000719 29 6 0.000001079 0.000000857 0.000000334 30 6 0.000000415 -0.000000236 -0.000000203 31 6 0.000000222 -0.000000567 -0.000000363 32 1 -0.000002988 0.000003082 0.000002476 33 1 -0.000002304 0.000000686 0.000000801 34 1 0.000000570 0.000000453 0.000000183 35 1 0.000000355 -0.000001991 -0.000001329 36 1 -0.000000706 -0.000003137 -0.000001855 37 1 -0.000001296 -0.000001875 -0.000000966 38 1 -0.000001226 -0.000000669 -0.000000184 39 1 0.000001401 0.000001949 0.000001000 40 1 0.000001333 0.000000720 0.000000242 41 1 0.000001460 0.000001834 0.000000906 42 1 0.000001368 0.000001119 0.000000461 43 1 0.000000155 -0.000000836 -0.000000563 44 1 -0.000001824 -0.000001032 -0.000000328 45 1 -0.000001727 -0.000000638 -0.000000127 46 1 0.000002703 -0.000000437 -0.000000757 47 1 0.000002725 -0.000001943 -0.000001708 48 1 0.000002594 -0.000000977 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000031 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= 1.14D-11 DEPred=-3.64D-11 R=-3.13D-01 Trust test=-3.13D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00197 0.00275 0.00316 0.00431 0.00766 Eigenvalues --- 0.00860 0.00958 0.01414 0.01555 0.01651 Eigenvalues --- 0.01807 0.01894 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02154 0.02170 0.02179 0.02185 Eigenvalues --- 0.02196 0.02205 0.02214 0.02217 0.02226 Eigenvalues --- 0.02232 0.02241 0.02244 0.02289 0.02423 Eigenvalues --- 0.02478 0.02519 0.02825 0.03318 0.04673 Eigenvalues --- 0.04777 0.04873 0.05229 0.05478 0.05554 Eigenvalues --- 0.05636 0.06019 0.06131 0.06749 0.07215 Eigenvalues --- 0.07322 0.08459 0.08502 0.09370 0.12684 Eigenvalues --- 0.15096 0.15692 0.15823 0.15931 0.15989 Eigenvalues --- 0.15998 0.16000 0.16002 0.16009 0.16012 Eigenvalues --- 0.16016 0.16100 0.16223 0.16856 0.18507 Eigenvalues --- 0.19248 0.20486 0.21211 0.22022 0.22139 Eigenvalues --- 0.22582 0.22947 0.23384 0.23623 0.23972 Eigenvalues --- 0.24194 0.24721 0.24976 0.24984 0.25026 Eigenvalues --- 0.25181 0.25477 0.25808 0.25893 0.26920 Eigenvalues --- 0.27745 0.28588 0.29617 0.30154 0.30478 Eigenvalues --- 0.31715 0.33422 0.34408 0.34461 0.34563 Eigenvalues --- 0.34597 0.34745 0.34881 0.34963 0.35294 Eigenvalues --- 0.35361 0.35390 0.35415 0.35437 0.35457 Eigenvalues --- 0.35660 0.35908 0.35955 0.36510 0.37124 Eigenvalues --- 0.40763 0.41325 0.42051 0.42302 0.42439 Eigenvalues --- 0.42943 0.43780 0.45371 0.46275 0.46418 Eigenvalues --- 0.46733 0.47012 0.47142 0.47349 0.47708 Eigenvalues --- 0.47872 0.48328 0.49633 0.51190 0.52385 Eigenvalues --- 0.52670 0.54154 0.54520 0.56015 0.59561 Eigenvalues --- 0.64333 0.67366 1.26011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.64559807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75608 0.24392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 -0.00000 0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 0.00000 2.56176 R4 2.54436 -0.00000 -0.00000 0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 -0.00000 0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 -0.00000 -0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 -0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 -0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 -0.00000 -0.00000 0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 -0.00000 0.00000 -0.00000 2.06190 R21 2.95337 0.00000 -0.00000 0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 0.00000 0.00000 -0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 0.00000 2.83815 R25 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 -0.00000 0.00000 0.00000 2.06536 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 0.00000 2.77176 R32 2.70027 0.00000 -0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 -0.00000 0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 -0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 -0.00000 0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 -0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 -0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 -0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R50 2.62011 -0.00000 -0.00000 0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 -0.00000 0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 -0.00000 0.00000 0.00000 1.85039 A3 1.91559 0.00000 0.00000 -0.00000 0.00000 1.91559 A4 2.11252 -0.00000 -0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 0.00000 1.78449 A8 1.96123 0.00000 -0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 -0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 -0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 -0.00000 0.00000 2.15105 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 -0.00000 0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 0.00000 2.21178 A15 1.94258 -0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 -0.00000 0.00000 1.90259 A17 1.86648 0.00000 -0.00000 0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 -0.00000 0.00000 1.93477 A19 1.91787 0.00000 -0.00000 0.00000 0.00000 1.91787 A20 1.89777 -0.00000 -0.00000 0.00000 0.00000 1.89777 A21 1.91671 -0.00000 -0.00000 0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 0.00000 0.00000 -0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 0.00000 1.90221 A26 1.93024 -0.00000 -0.00000 0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 -0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 -0.00000 0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 -0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 -0.00000 0.00000 -0.00000 1.90933 A32 1.89584 0.00000 -0.00000 0.00000 -0.00000 1.89584 A33 1.92143 0.00000 -0.00000 0.00000 0.00000 1.92143 A34 1.92876 -0.00000 -0.00000 0.00000 -0.00000 1.92876 A35 1.92830 -0.00000 -0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.822845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984553 6.706574 2 9 0 -2.013902 10.796828 2.824172 3 9 0 2.464212 9.475791 0.054678 4 8 0 1.049262 8.394192 4.507853 5 7 0 1.082887 11.160497 5.095211 6 7 0 2.109127 10.876167 5.923581 7 7 0 2.699901 12.491240 4.453085 8 7 0 -0.529463 7.361486 6.476718 9 7 0 3.814897 4.263608 11.912354 10 6 0 3.051026 11.701017 5.500400 11 6 0 1.453071 12.115826 4.224251 12 6 0 -0.144418 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205085 14 6 0 -1.387623 8.322164 4.372804 15 6 0 -1.376701 7.099897 3.447590 16 6 0 -1.519713 7.874381 5.800287 17 6 0 -2.201393 7.296829 8.062142 18 6 0 -0.888187 7.035688 7.764750 19 6 0 3.015963 4.735903 11.210895 20 6 0 0.111700 6.450424 8.664228 21 6 0 -0.089887 6.417053 10.052482 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251701 5.350595 8.964500 25 6 0 1.295015 5.914486 8.134174 26 6 0 0.063128 9.644428 2.769078 27 6 0 1.203938 9.323244 2.033705 28 6 0 1.350979 9.800100 0.739057 29 6 0 0.394710 10.599311 0.128558 30 6 0 -0.748832 10.926075 0.851647 31 6 0 -0.893631 10.448153 2.145100 32 1 0 4.024545 11.737363 5.970456 33 1 0 0.791192 12.502601 3.462572 34 1 0 0.849606 7.941604 5.352551 35 1 0 -2.242407 8.956952 4.125580 36 1 0 -2.739531 7.104572 8.979822 37 1 0 -0.985662 6.851648 10.484769 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163594 4.934114 8.548903 40 1 0 1.454386 5.936726 7.061482 41 1 0 1.972790 8.705779 2.481425 42 1 0 0.543987 10.955175 -0.885126 43 1 0 -1.529220 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276062 10.079116 6.177953 46 1 0 -0.498539 6.482911 3.651310 47 1 0 -2.273885 6.495028 3.601593 48 1 0 -1.346518 7.412875 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893388 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621836 4.241511 4.796114 0.000000 5 N 5.414373 3.857458 5.491200 2.828173 0.000000 6 N 5.918663 5.158682 6.044102 3.047589 1.349151 7 N 7.604259 5.267289 5.338022 4.417399 2.190420 8 N 2.553787 5.229362 7.394253 2.726771 4.352093 9 N 9.344814 12.619545 13.022890 8.918357 10.074938 10 C 7.199032 5.799418 5.912011 3.990902 2.080843 11 C 6.558821 3.964831 5.037612 3.754205 1.344717 12 C 4.052418 3.005695 5.794461 2.422956 1.442461 13 C 4.016653 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831634 15 C 3.744828 3.802890 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172740 2.922365 4.250790 17 C 1.714922 6.302498 9.520254 4.940034 5.875126 18 C 2.541727 6.310525 8.754307 4.025745 5.293923 19 C 8.184068 11.505280 12.133926 7.885541 9.078203 20 C 3.979944 7.583908 9.423986 4.683237 5.988812 21 C 4.700435 8.667913 10.762685 5.995802 6.960616 22 C 6.075046 9.888376 11.539440 6.874205 7.863138 23 C 6.759568 10.151873 11.111766 6.676144 7.916690 24 C 6.290302 9.249889 9.820761 5.529109 7.077604 25 C 4.973004 7.936140 8.906637 4.399948 6.066376 26 C 5.254862 2.375945 3.627894 2.357729 2.957916 27 C 6.423560 3.626400 2.351194 2.647351 3.572530 28 C 7.602524 4.082106 1.346418 4.033786 4.571502 29 C 7.848568 3.620325 2.355970 4.946636 5.045410 30 C 6.926741 2.346904 3.614158 4.797021 4.627957 31 C 5.594082 1.355625 4.073139 3.684588 3.621770 32 H 7.994054 6.873613 6.522713 4.708324 3.122848 33 H 6.728632 3.344513 4.855340 4.247145 2.133505 34 H 4.076665 4.769138 5.747011 0.978883 3.237578 35 H 2.859033 2.265176 6.244494 3.361237 4.105287 36 H 2.451017 7.214660 10.599992 6.001381 6.793497 37 H 4.426876 8.677931 11.294891 6.499530 7.203638 38 H 6.776609 10.749757 12.580012 7.892974 8.702683 39 H 7.115645 9.692803 9.657527 5.724738 7.417895 40 H 4.911216 7.321503 7.914546 3.567112 5.593926 41 H 6.561618 4.514828 2.592975 2.248644 3.694515 42 H 8.887388 4.508521 2.599822 5.991507 6.008078 43 H 7.368716 2.559799 4.514153 5.767060 5.364678 44 H 4.108323 2.313098 6.128541 3.364951 2.072361 45 H 3.472948 3.844873 6.735548 2.717478 2.046572 46 H 4.221826 4.646542 5.538139 2.604293 5.144469 47 H 3.518545 4.379207 6.626848 3.933374 5.938469 48 H 4.646103 3.475036 4.927578 3.338099 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429570 6.390482 0.000000 9 N 9.083005 11.161444 7.616853 0.000000 10 C 1.321603 1.358164 5.710045 9.849451 0.000000 11 C 2.203381 1.322076 5.622081 11.240217 2.086644 12 C 2.430592 3.595027 3.343741 9.959101 3.466848 13 C 3.268311 4.342519 2.936184 9.932446 4.233659 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704537 6.833469 3.156242 10.327122 6.707392 16 C 4.711092 6.398084 1.304306 8.879927 5.968645 17 C 5.997140 8.001868 2.305017 7.760174 7.317602 18 C 5.207981 7.321513 1.376173 6.856096 6.512294 19 C 8.153580 10.291411 6.471179 1.163359 9.006874 20 C 5.575666 7.805380 2.454857 5.389448 6.798394 21 C 6.462752 8.719627 3.724415 4.831541 7.648990 22 C 7.175659 9.430191 4.867731 3.509057 8.251530 23 C 7.107235 9.311200 5.075045 2.592278 8.082033 24 C 6.308681 8.458284 4.238822 3.509268 7.277827 25 C 5.492519 7.666669 2.858267 4.832168 6.595777 26 C 3.956536 4.229987 4.394267 11.252932 4.540618 27 C 4.285099 4.257641 5.156892 11.401961 4.591679 28 C 5.349019 4.780778 6.511809 12.710869 5.401300 29 C 6.049642 5.253079 7.185871 13.809296 6.093149 30 C 5.821935 5.226266 6.663020 13.695084 6.053954 31 C 4.845273 4.734393 5.331327 12.482711 5.328041 32 H 2.100639 2.150681 6.335896 9.550241 1.081672 33 H 3.230915 2.150446 6.104119 12.182882 3.146765 34 H 3.244091 4.993177 1.871395 8.084035 4.359047 35 H 5.084490 6.084806 3.317761 10.924846 6.118860 36 H 6.861123 8.893534 3.349020 7.722134 8.170937 37 H 6.824874 9.042654 4.066021 5.637492 8.040843 38 H 7.996020 10.236483 5.828109 3.490161 9.043062 39 H 6.581201 8.608188 4.881061 3.490927 7.422737 40 H 5.110927 7.163567 2.511483 5.648211 6.181689 41 H 4.071561 4.329648 4.902118 10.586248 4.387283 42 H 6.986730 5.958520 8.262181 14.807140 6.900469 43 H 6.627067 5.915890 7.425731 14.613901 6.837938 44 H 3.262781 3.967374 4.052495 10.891573 4.125059 45 H 2.527671 4.201174 2.745721 9.134519 3.762865 46 H 5.591406 6.853676 2.959017 9.579973 6.576258 47 H 6.617915 7.836973 3.472766 10.541407 7.685211 48 H 6.028820 6.809967 4.157436 11.270757 6.880028 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953173 2.505721 1.501887 2.481020 17 C 7.162909 4.732671 4.781259 3.914684 4.691801 18 C 6.620002 4.331810 4.226515 3.661933 4.345186 19 C 10.281979 8.883462 8.850533 8.888887 9.227831 20 C 7.321848 5.299509 5.225500 4.916065 5.463558 21 C 8.296084 6.323469 6.462055 6.129625 6.763635 22 C 9.167534 7.399503 7.522739 7.323847 7.871839 23 C 9.170477 7.597955 7.554991 7.514544 7.902724 24 C 8.299164 6.772811 6.532825 6.569519 6.830934 25 C 7.332741 5.582679 5.284205 5.209737 5.523345 26 C 3.187049 2.502834 1.520207 2.534758 3.001354 27 C 3.557959 3.558817 2.529397 3.631767 3.688094 28 C 4.185641 4.691622 3.804264 4.784177 4.697604 29 C 4.493846 5.048853 4.347037 5.135731 5.138071 30 C 4.199802 4.366737 3.844403 4.425715 4.666131 31 C 3.551199 3.092112 2.557070 3.118738 3.625005 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847509 3.526872 4.801230 5.821443 34 H 4.365932 2.663781 1.921354 2.471825 3.048572 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081215 5.685950 5.840077 4.953261 5.697624 37 H 8.535402 6.468712 6.753632 6.299215 7.052406 38 H 9.998903 8.254146 8.482644 8.257798 8.857622 39 H 8.556021 7.242460 6.880323 7.045017 7.164377 40 H 6.799350 5.117471 4.578736 4.582174 4.735847 41 H 3.864709 3.802705 2.723001 3.875158 3.838153 42 H 5.317826 6.094003 5.431359 6.189482 6.109389 43 H 4.862905 5.049458 4.694525 5.099560 5.379516 44 H 2.727593 1.090503 2.193517 2.810900 4.225620 45 H 3.309840 1.091112 2.181691 2.753363 4.188322 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768955 4.233565 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217380 5.715528 10.201819 6.704984 27 C 4.868738 7.214201 6.515733 10.418634 7.308208 28 C 6.129054 8.515474 7.875036 11.750645 8.692782 29 C 6.577140 8.977077 8.523888 12.808931 9.494789 30 C 5.864821 8.201988 7.933822 12.641437 9.044799 31 C 4.514053 6.830262 6.574604 11.406286 7.713077 32 H 6.759466 7.928165 7.032793 8.803401 7.107635 33 H 5.676760 7.563840 7.156549 11.194093 8.009231 34 H 2.412189 4.131128 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153017 41 H 4.889135 7.110088 6.236017 9.646335 6.839395 42 H 7.644926 10.048593 9.603846 13.824027 10.567393 43 H 6.510146 8.765875 8.639111 13.541960 9.826087 44 H 3.359003 5.079786 4.953023 9.799767 6.063347 45 H 2.559327 3.872750 3.486414 8.044741 4.415805 46 H 2.756281 4.797667 4.168665 8.517692 5.050028 47 H 2.702896 4.532620 4.420899 9.432841 5.596720 48 H 3.435155 5.726814 5.396809 10.189075 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967893 8.999530 8.949004 7.849211 6.649381 27 C 8.626743 9.520297 9.268236 8.057026 6.988823 28 C 10.013040 10.904588 10.627078 9.395068 8.353974 29 C 10.780092 11.772778 11.621963 10.443721 9.319229 30 C 10.267465 11.363527 11.376711 10.291140 9.073507 31 C 8.911928 10.034650 10.110672 9.076477 7.823894 32 H 7.867476 8.299736 8.023361 7.273107 6.785123 33 H 9.013163 9.971215 10.031251 9.140870 8.092031 34 H 5.029538 5.920317 5.767780 4.661049 3.470594 35 H 6.797984 8.064120 8.383643 7.524491 6.151323 36 H 2.940050 4.261548 5.278873 5.290469 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951191 8.567422 7.305157 6.340683 42 H 11.858651 12.838872 12.658545 11.460486 10.359554 43 H 11.003394 12.152336 12.248317 11.207785 9.956579 44 H 7.008912 8.164291 8.484998 7.726825 6.498053 45 H 5.334542 6.432043 6.740161 6.042627 4.862019 46 H 6.414540 7.393461 7.255448 6.089002 4.861688 47 H 6.811013 7.960330 8.092220 7.109953 5.798135 48 H 7.817979 8.910327 8.888746 7.764269 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506543 5.411266 6.186152 6.971273 7.045958 33 H 3.029879 3.510033 3.877423 3.859451 3.416729 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048136 5.009177 5.062402 4.102055 36 H 7.271802 8.289873 9.586884 10.019059 9.199674 37 H 8.272332 9.073236 10.446634 11.099618 10.462031 38 H 9.975150 10.539345 11.924630 12.764108 12.310562 39 H 8.075043 8.096451 9.378544 10.519667 10.509920 40 H 5.840153 6.067105 7.410088 8.421879 8.264976 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960761 4.031272 45 H 3.453177 4.465035 5.683899 6.108659 5.413907 46 H 3.330014 3.685453 4.785987 5.491122 5.257610 47 H 4.009168 4.748929 5.679546 6.002375 5.433431 48 H 2.665078 3.207648 3.966904 4.283433 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362693 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986966 4.937421 0.000000 35 H 2.822265 7.099925 4.713166 3.478064 0.000000 36 H 7.829451 8.733370 8.487919 5.171037 5.219397 37 H 9.082588 8.327749 9.187042 5.558406 6.815497 38 H 10.966887 9.048680 10.807337 6.942571 8.936775 39 H 9.374135 7.326242 9.422370 4.961472 8.060636 40 H 7.073682 6.437658 7.516828 2.702914 5.604245 41 H 3.371253 5.057029 4.095691 3.176298 4.531470 42 H 3.392062 7.728202 4.621484 6.934235 6.071578 43 H 2.137780 7.850319 3.939595 6.552772 4.572900 44 H 2.797606 5.163371 2.683809 3.641946 2.564588 45 H 4.096521 4.613898 3.792836 2.552915 3.055814 46 H 4.260036 7.310676 6.159196 2.615243 3.063802 47 H 4.433246 8.530170 6.745736 3.861947 2.517265 48 H 3.079503 7.764843 5.621629 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726944 2.462488 0.000000 39 H 6.304241 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991251 7.242773 5.377111 42 H 11.087192 12.184140 13.834687 11.494191 9.442576 43 H 9.715106 11.114767 13.068675 11.478330 9.188116 44 H 5.965667 7.011488 8.965230 8.253490 6.074760 45 H 4.771484 5.428513 7.244077 6.627495 4.575421 46 H 5.813910 6.860715 8.424549 6.308439 3.967557 47 H 5.432653 7.011763 8.900364 7.515219 5.116888 48 H 6.732058 8.111574 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957388 4.510141 0.000000 45 H 4.539571 7.164289 6.067818 1.773145 0.000000 46 H 3.523810 6.455018 6.092631 4.758721 4.400694 47 H 4.916955 6.925602 6.014274 4.911072 4.845061 48 H 3.563134 5.188298 4.585996 4.420076 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574564771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030491922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000170 -0.000003007 -0.000001836 2 9 -0.000000496 -0.000001592 -0.000000924 3 9 0.000002122 0.000002616 0.000001292 4 8 0.000000650 0.000000739 0.000000329 5 7 -0.000001979 0.000000455 0.000000647 6 7 -0.000002278 0.000001562 0.000001524 7 7 -0.000002722 0.000001910 0.000001782 8 7 0.000000459 -0.000000891 -0.000000647 9 7 0.000000119 0.000002009 0.000001231 10 6 -0.000002731 0.000002416 0.000001815 11 6 -0.000002449 0.000001505 0.000001384 12 6 -0.000001443 -0.000000434 -0.000000062 13 6 0.000000118 -0.000000226 -0.000000099 14 6 0.000000789 -0.000001314 -0.000000965 15 6 0.000002270 -0.000001152 -0.000001131 16 6 0.000000328 -0.000001635 -0.000001140 17 6 -0.000000397 -0.000002541 -0.000001576 18 6 -0.000000014 -0.000001380 -0.000000819 19 6 0.000000162 0.000001401 0.000000932 20 6 0.000000031 -0.000000658 -0.000000412 21 6 -0.000000696 -0.000001043 -0.000000553 22 6 -0.000000678 -0.000000343 -0.000000112 23 6 0.000000053 0.000000731 0.000000432 24 6 0.000000804 0.000001102 0.000000534 25 6 0.000000785 0.000000423 0.000000133 26 6 0.000000476 0.000000154 0.000000005 27 6 0.000001222 0.000001242 0.000000548 28 6 0.000001422 0.000001579 0.000000755 29 6 0.000001134 0.000000843 0.000000343 30 6 0.000000474 -0.000000244 -0.000000240 31 6 0.000000096 -0.000000556 -0.000000407 32 1 -0.000003035 0.000003037 0.000002451 33 1 -0.000002318 0.000000704 0.000000844 34 1 0.000000522 0.000000465 0.000000210 35 1 0.000000361 -0.000001980 -0.000001328 36 1 -0.000000682 -0.000003131 -0.000001886 37 1 -0.000001275 -0.000001862 -0.000000956 38 1 -0.000001217 -0.000000648 -0.000000197 39 1 0.000001383 0.000001930 0.000000999 40 1 0.000001334 0.000000696 0.000000218 41 1 0.000001450 0.000001839 0.000000918 42 1 0.000001359 0.000001120 0.000000483 43 1 0.000000146 -0.000000839 -0.000000554 44 1 -0.000001844 -0.000001019 -0.000000333 45 1 -0.000001700 -0.000000618 -0.000000085 46 1 0.000002723 -0.000000442 -0.000000749 47 1 0.000002734 -0.000001944 -0.000001714 48 1 0.000002597 -0.000000978 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000036 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= -3.77D-11 DEPred=-3.82D-12 R= 9.87D+00 Trust test= 9.87D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00294 0.00330 0.00455 0.00685 Eigenvalues --- 0.00873 0.00963 0.01447 0.01543 0.01652 Eigenvalues --- 0.01807 0.01895 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02179 0.02187 Eigenvalues --- 0.02196 0.02204 0.02215 0.02219 0.02229 Eigenvalues --- 0.02232 0.02240 0.02246 0.02289 0.02430 Eigenvalues --- 0.02485 0.02544 0.02855 0.03321 0.04676 Eigenvalues --- 0.04773 0.04892 0.05227 0.05453 0.05547 Eigenvalues --- 0.05636 0.06014 0.06157 0.06728 0.07219 Eigenvalues --- 0.07279 0.08462 0.08493 0.09367 0.12624 Eigenvalues --- 0.14778 0.15700 0.15775 0.15919 0.15984 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16015 0.16095 0.16203 0.16788 0.18457 Eigenvalues --- 0.19159 0.20532 0.21206 0.22019 0.22169 Eigenvalues --- 0.22620 0.22947 0.23366 0.23604 0.23962 Eigenvalues --- 0.24206 0.24716 0.24973 0.24989 0.25013 Eigenvalues --- 0.25188 0.25493 0.25814 0.25876 0.26899 Eigenvalues --- 0.27731 0.28520 0.29611 0.30155 0.30459 Eigenvalues --- 0.31619 0.33436 0.34394 0.34458 0.34542 Eigenvalues --- 0.34594 0.34751 0.34875 0.34958 0.35291 Eigenvalues --- 0.35360 0.35389 0.35415 0.35435 0.35456 Eigenvalues --- 0.35660 0.35908 0.35954 0.36519 0.37104 Eigenvalues --- 0.40697 0.41337 0.42014 0.42303 0.42447 Eigenvalues --- 0.42886 0.43779 0.45372 0.46096 0.46396 Eigenvalues --- 0.46706 0.46916 0.47174 0.47308 0.47705 Eigenvalues --- 0.47862 0.48267 0.49516 0.51017 0.52418 Eigenvalues --- 0.52485 0.54137 0.54474 0.56007 0.59392 Eigenvalues --- 0.63989 0.67304 1.25950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.00596941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31388598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 -0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 -0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 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A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 -0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 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2.09345 A59 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 -0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 -0.00000 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1.32961 D67 0.27583 -0.00000 0.00000 -0.00001 -0.00001 0.27582 D68 -2.86769 0.00000 0.00000 -0.00001 -0.00001 -2.86770 D69 -0.01405 0.00000 0.00000 -0.00000 -0.00000 -0.01405 D70 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D71 3.10078 0.00000 0.00000 -0.00000 -0.00000 3.10078 D72 -0.02840 -0.00000 0.00000 -0.00000 -0.00000 -0.02840 D73 2.85479 -0.00000 0.00000 -0.00001 -0.00001 2.85477 D74 -0.28467 -0.00000 0.00000 -0.00001 -0.00001 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00001 -0.00001 -0.29983 D76 2.84391 -0.00000 0.00000 -0.00001 -0.00001 2.84390 D77 3.13305 0.00000 0.00000 -0.00000 -0.00000 3.13305 D78 -0.02820 -0.00000 0.00000 -0.00000 -0.00000 -0.02820 D79 -0.01067 0.00000 0.00000 -0.00000 -0.00000 -0.01067 D80 3.11127 -0.00000 0.00000 -0.00000 -0.00000 3.11126 D81 -3.13643 0.00000 0.00000 0.00000 0.00000 -3.13643 D82 -0.00375 -0.00000 0.00000 0.00000 0.00000 -0.00375 D83 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D84 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01630 0.00000 0.00000 0.00000 0.00000 0.01630 D89 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D90 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D91 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D95 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13272 0.00000 0.00000 -0.00000 -0.00000 -3.13272 D99 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D100 0.00495 0.00000 0.00000 -0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03247 D103 0.00101 0.00000 0.00000 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-0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.637881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706576 2 9 0 -2.013902 10.796821 2.824169 3 9 0 2.464223 9.475801 0.054684 4 8 0 1.049264 8.394190 4.507854 5 7 0 1.082881 11.160501 5.095210 6 7 0 2.109128 10.876171 5.923570 7 7 0 2.699882 12.491258 4.453080 8 7 0 -0.529462 7.361480 6.476717 9 7 0 3.814891 4.263593 11.912352 10 6 0 3.051019 11.701029 5.500387 11 6 0 1.453051 12.115842 4.224256 12 6 0 -0.144420 10.404213 5.144752 13 6 0 -0.083991 9.167699 4.205085 14 6 0 -1.387620 8.322159 4.372803 15 6 0 -1.376695 7.099891 3.447590 16 6 0 -1.519711 7.874378 5.800286 17 6 0 -2.201389 7.296838 8.062145 18 6 0 -0.888186 7.035689 7.764751 19 6 0 3.015957 4.735891 11.210894 20 6 0 0.111701 6.450422 8.664228 21 6 0 -0.089877 6.417072 10.052484 22 6 0 0.857222 5.852488 10.892014 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251688 5.350566 8.964498 25 6 0 1.295004 5.914462 8.134172 26 6 0 0.063131 9.644426 2.769079 27 6 0 1.203944 9.323247 2.033708 28 6 0 1.350986 9.800105 0.739061 29 6 0 0.394716 10.599315 0.128561 30 6 0 -0.748828 10.926074 0.851648 31 6 0 -0.893629 10.448150 2.145099 32 1 0 4.024543 11.737376 5.970434 33 1 0 0.791163 12.502620 3.462586 34 1 0 0.849608 7.941601 5.352551 35 1 0 -2.242405 8.956945 4.125576 36 1 0 -2.739525 7.104588 8.979827 37 1 0 -0.985642 6.851685 10.484773 38 1 0 0.697450 5.832035 11.965098 39 1 0 3.163571 4.934067 8.548899 40 1 0 1.454367 5.936686 7.061479 41 1 0 1.972796 8.705784 2.481429 42 1 0 0.543995 10.955181 -0.885122 43 1 0 -1.529217 11.547651 0.425439 44 1 0 -0.975086 11.056994 4.874438 45 1 0 -0.276060 10.079112 6.177954 46 1 0 -0.498532 6.482907 3.651313 47 1 0 -2.273878 6.495021 3.601591 48 1 0 -1.346509 7.412868 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414363 3.857454 5.491194 2.828178 0.000000 6 N 5.918660 5.158678 6.044084 3.047588 1.349151 7 N 7.604248 5.267279 5.338015 4.417409 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352099 9 N 9.344814 12.619547 13.022892 8.918359 10.074951 10 C 7.199027 5.799410 5.911992 3.990906 2.080843 11 C 6.558807 3.964823 5.037620 3.754219 1.344717 12 C 4.052406 3.005696 5.794459 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985707 5.900316 2.441686 3.831635 15 C 3.744835 3.802891 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250790 17 C 1.714922 6.302494 9.520255 4.940032 5.875119 18 C 2.541726 6.310523 8.754308 4.025744 5.293923 19 C 8.184067 11.505282 12.133927 7.885543 9.078215 20 C 3.979944 7.583908 9.423987 4.683237 5.988816 21 C 4.700435 8.667907 10.762679 5.995795 6.960607 22 C 6.075047 9.888372 11.539435 6.874200 7.863133 23 C 6.759568 10.151874 11.111767 6.676145 7.916701 24 C 6.290301 9.249896 9.820769 5.529118 7.077629 25 C 4.973003 7.936146 8.906646 4.399957 6.066400 26 C 5.254859 2.375945 3.627894 2.357729 2.957914 27 C 6.423559 3.626401 2.351194 2.647351 3.572527 28 C 7.602523 4.082106 1.346418 4.033786 4.571497 29 C 7.848566 3.620325 2.355970 4.946637 5.045404 30 C 6.926737 2.346904 3.614158 4.797021 4.627951 31 C 5.594078 1.355625 4.073139 3.684588 3.621766 32 H 7.994052 6.873604 6.522685 4.708324 3.122847 33 H 6.728614 3.344505 4.855364 4.247163 2.133505 34 H 4.076663 4.769138 5.747012 0.978883 3.237585 35 H 2.859032 2.265175 6.244495 3.361237 4.105286 36 H 2.451018 7.214655 10.599992 6.001379 6.793487 37 H 4.426877 8.677918 11.294880 6.499517 7.203615 38 H 6.776610 10.749749 12.580003 7.892965 8.702670 39 H 7.115644 9.692814 9.657543 5.724753 7.417932 40 H 4.911214 7.321516 7.914563 3.567132 5.593966 41 H 6.561618 4.514828 2.592975 2.248644 3.694514 42 H 8.887387 4.508521 2.599822 5.991507 6.008071 43 H 7.368712 2.559799 4.514153 5.767060 5.364671 44 H 4.108305 2.313100 6.128543 3.364951 2.072361 45 H 3.472938 3.844876 6.735545 2.717477 2.046572 46 H 4.221832 4.646544 5.538147 2.604292 5.144472 47 H 3.518556 4.379208 6.626855 3.933374 5.938470 48 H 4.646109 3.475038 4.927584 3.338097 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429581 6.390492 0.000000 9 N 9.083024 11.161472 7.616853 0.000000 10 C 1.321603 1.358164 5.710057 9.849480 0.000000 11 C 2.203381 1.322076 5.622090 11.240237 2.086644 12 C 2.430593 3.595027 3.343742 9.959105 3.466849 13 C 3.268308 4.342522 2.936185 9.932447 4.233658 14 C 4.599468 5.839135 2.466940 10.019126 5.691197 15 C 5.704536 6.833472 3.156239 10.327117 6.707392 16 C 4.711097 6.398086 1.304307 8.879927 5.968649 17 C 5.997140 8.001863 2.305017 7.760174 7.317602 18 C 5.207988 7.321518 1.376173 6.856095 6.512302 19 C 8.153599 10.291437 6.471179 1.163359 9.006901 20 C 5.575677 7.805392 2.454857 5.389448 6.798409 21 C 6.462749 8.719622 3.724413 4.831541 7.648988 22 C 7.175660 9.430192 4.867730 3.509057 8.251534 23 C 7.107252 9.311222 5.075045 2.592278 8.082057 24 C 6.308714 8.458324 4.238823 3.509268 7.277869 25 C 5.492551 7.666705 2.858268 4.832168 6.595815 26 C 3.956528 4.229984 4.394268 11.252934 4.540609 27 C 4.285086 4.257639 5.156894 11.401963 4.591666 28 C 5.349003 4.780770 6.511810 12.710871 5.401282 29 C 6.049627 5.253067 7.185872 13.809298 6.093130 30 C 5.821924 5.226253 6.663021 13.695086 6.053938 31 C 4.845265 4.734384 5.331328 12.482713 5.328030 32 H 2.100639 2.150680 6.335909 9.550276 1.081672 33 H 3.230915 2.150446 6.104126 12.182899 3.146765 34 H 3.244096 4.993190 1.871396 8.084037 4.359056 35 H 5.084491 6.084803 3.317761 10.924846 6.118859 36 H 6.861122 8.893526 3.349020 7.722133 8.170935 37 H 6.824856 9.042632 4.066018 5.637492 8.040826 38 H 7.996011 10.236473 5.828108 3.490162 9.043056 39 H 6.581247 8.608245 4.881063 3.490927 7.422794 40 H 5.110975 7.163621 2.511486 5.648211 6.181744 41 H 4.071548 4.329651 4.902120 10.586250 4.387273 42 H 6.986714 5.958505 8.262183 14.807142 6.900448 43 H 6.627057 5.915874 7.425732 14.613903 6.837922 44 H 3.262782 3.967372 4.052493 10.891575 4.125059 45 H 2.527674 4.201175 2.745723 9.134520 3.762867 46 H 5.591406 6.853683 2.959013 9.579966 6.576259 47 H 6.617916 7.836975 3.472763 10.541400 7.685212 48 H 6.028817 6.809968 4.157434 11.270751 6.880025 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741678 2.544877 1.562855 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505721 1.501887 2.481021 17 C 7.162899 4.732662 4.781256 3.914684 4.691805 18 C 6.620004 4.331805 4.226513 3.661933 4.345186 19 C 10.281997 8.883465 8.850535 8.888887 9.227827 20 C 7.321855 5.299507 5.225500 4.916065 5.463556 21 C 8.296074 6.323457 6.462048 6.129623 6.763636 22 C 9.167530 7.399494 7.522733 7.323845 7.871839 23 C 9.170492 7.597957 7.554992 7.514544 7.902720 24 C 8.299197 6.772823 6.532833 6.569519 6.830927 25 C 7.332772 5.582691 5.284213 5.209739 5.523339 26 C 3.187054 2.502834 1.520207 2.534758 3.001356 27 C 3.557969 3.558816 2.529397 3.631769 3.688098 28 C 4.185646 4.691620 3.804264 4.784179 4.697609 29 C 4.493845 5.048852 4.347037 5.135733 5.138075 30 C 4.199798 4.366737 3.844403 4.425716 4.666135 31 C 3.551196 3.092113 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526882 4.801233 5.821453 34 H 4.365945 2.663781 1.921354 2.471825 3.048569 35 H 4.862588 2.744967 2.170135 1.093037 2.158187 36 H 8.081202 5.685939 5.840073 4.953262 5.697629 37 H 8.535376 6.468689 6.753619 6.299211 7.052409 38 H 9.998889 8.254131 8.482635 8.257795 8.857622 39 H 8.556069 7.242481 6.880336 7.045019 7.164368 40 H 6.799397 5.117496 4.578753 4.582177 4.735837 41 H 3.864722 3.802704 2.723000 3.875159 3.838157 42 H 5.317825 6.094002 5.431360 6.189484 6.109395 43 H 4.862897 5.049458 4.694525 5.099561 5.379519 44 H 2.727589 1.090503 2.193517 2.810897 4.225618 45 H 3.309838 1.091113 2.181691 2.753365 4.188323 46 H 5.988898 4.210986 2.772475 2.166535 1.092402 47 H 6.772839 4.711446 3.507566 2.172247 1.092942 48 H 5.768962 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205620 4.263832 1.428919 2.797170 24 C 5.532207 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201821 6.704984 27 C 4.868740 7.214200 6.515733 10.418636 7.308209 28 C 6.129056 8.515473 7.875037 11.750646 8.692783 29 C 6.577140 8.977075 8.523888 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830259 6.574603 11.406288 7.713077 32 H 6.759471 7.928169 7.032804 8.803434 7.107654 33 H 5.676759 7.563827 7.156547 11.194108 8.009235 34 H 2.412189 4.131126 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175228 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646336 6.839396 42 H 7.644927 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765871 8.639109 13.541961 9.826087 44 H 3.358996 5.079770 4.953014 9.799767 6.063342 45 H 2.559326 3.872740 3.486408 8.044742 4.415802 46 H 2.756281 4.797672 4.168665 8.517686 5.050026 47 H 2.702897 4.532627 4.420900 9.432836 5.596719 48 H 3.435155 5.726817 5.396809 10.189070 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949005 7.849218 6.649389 27 C 8.626737 9.520292 9.268237 8.057034 6.988832 28 C 10.013034 10.904583 10.627079 9.395077 8.353983 29 C 10.780085 11.772773 11.621965 10.443729 9.319237 30 C 10.267459 11.363521 11.376712 10.291148 9.073515 31 C 8.911921 10.034645 10.110673 9.076484 7.823901 32 H 7.867478 8.299745 8.023391 7.273154 6.785166 33 H 9.013150 9.971209 10.031264 9.140899 8.092058 34 H 5.029532 5.920313 5.767781 4.661057 3.470604 35 H 6.797982 8.064119 8.383643 7.524493 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567423 7.305166 6.340693 42 H 11.858645 12.838867 12.658546 11.460494 10.359562 43 H 11.003387 12.152331 12.248318 11.207792 9.956586 44 H 7.008896 8.164279 8.484997 7.726834 6.498062 45 H 5.334527 6.432032 6.740161 6.042638 4.862030 46 H 6.414540 7.393460 7.255442 6.088993 4.861680 47 H 6.811017 7.960332 8.092215 7.109943 5.798125 48 H 7.817979 8.910326 8.888742 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506532 5.411248 6.186128 6.971248 7.045939 33 H 3.029893 3.510056 3.877444 3.859464 3.416733 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102054 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272319 9.073224 10.446622 11.099606 10.462018 38 H 9.975142 10.539335 11.924621 12.764098 12.310553 39 H 8.075057 8.096466 9.378559 10.519681 10.509934 40 H 5.840169 6.067123 7.410105 8.421895 8.264990 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960764 4.031275 45 H 3.453177 4.465033 5.683897 6.108659 5.413908 46 H 3.330016 3.685458 4.785993 5.491128 5.257614 47 H 4.009170 4.748933 5.679551 6.002380 5.433434 48 H 2.665080 3.207652 3.966910 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362680 0.000000 33 H 2.965660 4.162889 0.000000 34 H 4.428251 4.986973 4.937436 0.000000 35 H 2.822265 7.099924 4.713162 3.478064 0.000000 36 H 7.829447 8.733372 8.487901 5.171035 5.219397 37 H 9.082576 8.327736 9.187013 5.558396 6.815493 38 H 10.966878 9.048679 10.807321 6.942564 8.936772 39 H 9.374147 7.326307 9.422415 4.961485 8.060639 40 H 7.073696 6.437716 7.516871 2.702934 5.604249 41 H 3.371253 5.057012 4.095716 3.176298 4.531470 42 H 3.392062 7.728175 4.621496 6.934235 6.071579 43 H 2.137780 7.850300 3.939592 6.552772 4.572899 44 H 2.797609 5.163372 2.683802 3.641945 2.564585 45 H 4.096523 4.613901 3.792832 2.552914 3.055818 46 H 4.260039 7.310675 6.159210 2.615240 3.063802 47 H 4.433248 8.530170 6.745742 3.861944 2.517265 48 H 3.079506 7.764837 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757393 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731756 9.991242 7.242789 5.377130 42 H 11.087191 12.184128 13.834678 11.494205 9.442591 43 H 9.715102 11.114754 13.068666 11.478343 9.188129 44 H 5.965650 7.011461 8.965212 8.253507 6.074779 45 H 4.771472 5.428488 7.244060 6.627513 4.575443 46 H 5.813915 6.860718 8.424549 6.308428 3.967544 47 H 5.432662 7.011772 8.900369 7.515204 5.116871 48 H 6.732063 8.111576 9.907312 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539568 7.164289 6.067820 1.773145 0.000000 46 H 3.523815 6.455024 6.092635 4.758719 4.400693 47 H 4.916959 6.925607 6.014277 4.911069 4.845063 48 H 3.563137 5.188304 4.586000 4.420076 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573407728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029334918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000008 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2379 2205. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 856. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000285 -0.000003029 -0.000001891 2 9 -0.000000488 -0.000001634 -0.000000929 3 9 0.000002141 0.000002594 0.000001265 4 8 0.000000638 0.000000723 0.000000423 5 7 -0.000002112 0.000000994 0.000001003 6 7 -0.000002268 0.000001310 0.000001033 7 7 -0.000002862 0.000002464 0.000002001 8 7 0.000000392 -0.000000890 -0.000000658 9 7 0.000000144 0.000001996 0.000001258 10 6 -0.000002683 0.000002193 0.000002049 11 6 -0.000002420 0.000000609 0.000000867 12 6 -0.000001391 -0.000000258 0.000000075 13 6 0.000000084 -0.000000089 -0.000000193 14 6 0.000000756 -0.000001289 -0.000000989 15 6 0.000002317 -0.000001140 -0.000001141 16 6 0.000000480 -0.000001627 -0.000001031 17 6 -0.000000325 -0.000002540 -0.000001539 18 6 0.000000078 -0.000001374 -0.000000909 19 6 0.000000068 0.000001456 0.000000847 20 6 0.000000020 -0.000000675 -0.000000475 21 6 -0.000000673 -0.000001043 -0.000000551 22 6 -0.000000667 -0.000000380 -0.000000122 23 6 0.000000129 0.000000700 0.000000444 24 6 0.000000808 0.000001125 0.000000608 25 6 0.000000725 0.000000438 0.000000148 26 6 0.000000531 0.000000171 0.000000018 27 6 0.000001113 0.000001253 0.000000645 28 6 0.000001447 0.000001566 0.000000775 29 6 0.000001138 0.000000834 0.000000306 30 6 0.000000410 -0.000000233 -0.000000199 31 6 0.000000196 -0.000000558 -0.000000309 32 1 -0.000002978 0.000003088 0.000002490 33 1 -0.000002280 0.000000687 0.000000828 34 1 0.000000593 0.000000433 0.000000183 35 1 0.000000334 -0.000001993 -0.000001331 36 1 -0.000000724 -0.000003138 -0.000001864 37 1 -0.000001308 -0.000001883 -0.000000953 38 1 -0.000001235 -0.000000666 -0.000000208 39 1 0.000001383 0.000001964 0.000000993 40 1 0.000001347 0.000000732 0.000000220 41 1 0.000001452 0.000001839 0.000000893 42 1 0.000001359 0.000001122 0.000000461 43 1 0.000000147 -0.000000832 -0.000000566 44 1 -0.000001839 -0.000001024 -0.000000330 45 1 -0.000001715 -0.000000648 -0.000000125 46 1 0.000002705 -0.000000434 -0.000000751 47 1 0.000002723 -0.000001939 -0.000001702 48 1 0.000002598 -0.000000974 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000045 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 34 DE= -3.64D-12 DEPred=-6.64D-12 R= 5.48D-01 Trust test= 5.48D-01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00213 0.00283 0.00320 0.00434 0.00748 Eigenvalues --- 0.00862 0.00958 0.01415 0.01565 0.01653 Eigenvalues --- 0.01807 0.01894 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02154 0.02170 0.02179 0.02189 Eigenvalues --- 0.02196 0.02205 0.02216 0.02220 0.02227 Eigenvalues --- 0.02233 0.02241 0.02245 0.02288 0.02423 Eigenvalues --- 0.02480 0.02523 0.02951 0.03339 0.04675 Eigenvalues --- 0.04770 0.04884 0.05231 0.05472 0.05553 Eigenvalues --- 0.05635 0.06016 0.06138 0.06747 0.07225 Eigenvalues --- 0.07321 0.08458 0.08495 0.09359 0.12686 Eigenvalues --- 0.15086 0.15693 0.15785 0.15924 0.15984 Eigenvalues --- 0.15998 0.16000 0.16002 0.16007 0.16011 Eigenvalues --- 0.16016 0.16095 0.16200 0.16852 0.18493 Eigenvalues --- 0.19212 0.20475 0.21207 0.22019 0.22090 Eigenvalues --- 0.22570 0.22943 0.23386 0.23623 0.23971 Eigenvalues --- 0.24187 0.24723 0.24974 0.24981 0.25013 Eigenvalues --- 0.25186 0.25472 0.25809 0.25883 0.26922 Eigenvalues --- 0.27765 0.28628 0.29608 0.30155 0.30489 Eigenvalues --- 0.31702 0.33433 0.34397 0.34459 0.34558 Eigenvalues --- 0.34598 0.34753 0.34884 0.34959 0.35293 Eigenvalues --- 0.35360 0.35391 0.35418 0.35435 0.35456 Eigenvalues --- 0.35660 0.35909 0.35953 0.36521 0.37160 Eigenvalues --- 0.40618 0.41332 0.42033 0.42302 0.42490 Eigenvalues --- 0.42958 0.43796 0.45372 0.46224 0.46455 Eigenvalues --- 0.46737 0.47037 0.47168 0.47360 0.47709 Eigenvalues --- 0.47877 0.48349 0.49617 0.51194 0.52365 Eigenvalues --- 0.52532 0.54144 0.54492 0.56025 0.59513 Eigenvalues --- 0.64161 0.67381 1.25917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.29077480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12909572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02769 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 -0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.165089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995388 7.984551 6.706572 2 9 0 -2.013901 10.796832 2.824175 3 9 0 2.464203 9.475783 0.054670 4 8 0 1.049262 8.394194 4.507852 5 7 0 1.082892 11.160494 5.095213 6 7 0 2.109125 10.876166 5.923590 7 7 0 2.699913 12.491231 4.453090 8 7 0 -0.529462 7.361489 6.476718 9 7 0 3.814898 4.263614 11.912355 10 6 0 3.051028 11.701012 5.500412 11 6 0 1.453084 12.115818 4.224249 12 6 0 -0.144417 10.404219 5.144750 13 6 0 -0.083993 9.167704 4.205084 14 6 0 -1.387622 8.322167 4.372804 15 6 0 -1.376702 7.099898 3.447590 16 6 0 -1.519712 7.874384 5.800287 17 6 0 -2.201394 7.296826 8.062141 18 6 0 -0.888187 7.035688 7.764749 19 6 0 3.015963 4.735908 11.210896 20 6 0 0.111700 6.450425 8.664227 21 6 0 -0.089893 6.417043 10.052480 22 6 0 0.857208 5.852464 10.892010 23 6 0 2.034411 5.315571 10.349296 24 6 0 2.251708 5.350609 8.964502 25 6 0 1.295022 5.914500 8.134176 26 6 0 0.063127 9.644429 2.769077 27 6 0 1.203934 9.323241 2.033701 28 6 0 1.350972 9.800096 0.739052 29 6 0 0.394703 10.599308 0.128555 30 6 0 -0.748836 10.926076 0.851647 31 6 0 -0.893632 10.448155 2.145100 32 1 0 4.024545 11.737357 5.970474 33 1 0 0.791210 12.502590 3.462564 34 1 0 0.849606 7.941607 5.352549 35 1 0 -2.242407 8.956954 4.125580 36 1 0 -2.739533 7.104567 8.979819 37 1 0 -0.985673 6.851628 10.484767 38 1 0 0.697423 5.831986 11.965092 39 1 0 3.163605 4.934138 8.548906 40 1 0 1.454398 5.936747 7.061485 41 1 0 1.972785 8.705776 2.481419 42 1 0 0.543978 10.955171 -0.885130 43 1 0 -1.529224 11.547655 0.425441 44 1 0 -0.975076 11.057006 4.874435 45 1 0 -0.276062 10.079118 6.177952 46 1 0 -0.498539 6.482913 3.651310 47 1 0 -2.273886 6.495030 3.601594 48 1 0 -1.346519 7.412877 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893389 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621836 4.241510 4.796116 0.000000 5 N 5.414375 3.857459 5.491206 2.828169 0.000000 6 N 5.918661 5.158683 6.044120 3.047591 1.349150 7 N 7.604262 5.267294 5.338032 4.417393 2.190420 8 N 2.553787 5.229361 7.394253 2.726772 4.352089 9 N 9.344814 12.619543 13.022895 8.918358 10.074932 10 C 7.199032 5.799422 5.912031 3.990901 2.080843 11 C 6.558826 3.964835 5.037612 3.754196 1.344717 12 C 4.052421 3.005693 5.794464 2.422955 1.442460 13 C 4.016655 2.878457 4.879975 1.405081 2.474906 14 C 2.854009 2.985707 5.900311 2.441686 3.831634 15 C 3.744826 3.802892 5.648830 2.946974 5.025206 16 C 1.735255 4.200258 7.172738 2.922365 4.250788 17 C 1.714922 6.302498 9.520254 4.940035 5.875128 18 C 2.541727 6.310524 8.754308 4.025746 5.293921 19 C 8.184068 11.505279 12.133930 7.885542 9.078197 20 C 3.979944 7.583907 9.423988 4.683238 5.988809 21 C 4.700434 8.667915 10.762691 5.995807 6.960621 22 C 6.075046 9.888378 11.539447 6.874210 7.863141 23 C 6.759568 10.151872 11.111769 6.676145 7.916685 24 C 6.290303 9.249885 9.820760 5.529106 7.077591 25 C 4.973005 7.936136 8.906635 4.399944 6.066362 26 C 5.254862 2.375945 3.627894 2.357730 2.957919 27 C 6.423560 3.626400 2.351194 2.647352 3.572534 28 C 7.602523 4.082106 1.346417 4.033788 4.571508 29 C 7.848566 3.620325 2.355971 4.946637 5.045416 30 C 6.926739 2.346905 3.614158 4.797022 4.627962 31 C 5.594082 1.355625 4.073139 3.684588 3.621773 32 H 7.994051 6.873617 6.522739 4.708324 3.122847 33 H 6.728640 3.344518 4.855328 4.247133 2.133505 34 H 4.076665 4.769136 5.747012 0.978883 3.237573 35 H 2.859033 2.265176 6.244491 3.361237 4.105288 36 H 2.451017 7.214660 10.599992 6.001383 6.793500 37 H 4.426875 8.677935 11.294900 6.499537 7.203651 38 H 6.776608 10.749760 12.580021 7.892980 8.702691 39 H 7.115646 9.692797 9.657524 5.724732 7.417876 40 H 4.911217 7.321497 7.914540 3.567102 5.593905 41 H 6.561618 4.514827 2.592975 2.248646 3.694519 42 H 8.887386 4.508521 2.599822 5.991508 6.008085 43 H 7.368715 2.559799 4.514153 5.767061 5.364682 44 H 4.108329 2.313096 6.128543 3.364951 2.072362 45 H 3.472951 3.844869 6.735551 2.717478 2.046571 46 H 4.221824 4.646544 5.538134 2.604294 5.144467 47 H 3.518540 4.379209 6.626842 3.933374 5.938468 48 H 4.646101 3.475039 4.927572 3.338099 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429565 6.390476 0.000000 9 N 9.082996 11.161430 7.616853 0.000000 10 C 1.321603 1.358164 5.710039 9.849437 0.000000 11 C 2.203381 1.322076 5.622077 11.240207 2.086644 12 C 2.430592 3.595027 3.343741 9.959101 3.466848 13 C 3.268313 4.342519 2.936184 9.932446 4.233661 14 C 4.599467 5.839134 2.466941 10.019127 5.691196 15 C 5.704539 6.833468 3.156242 10.327124 6.707393 16 C 4.711089 6.398082 1.304307 8.879927 5.968641 17 C 5.997137 8.001868 2.305017 7.760174 7.317599 18 C 5.207976 7.321509 1.376173 6.856096 6.512288 19 C 8.153572 10.291397 6.471179 1.163359 9.006861 20 C 5.575659 7.805373 2.454857 5.389449 6.798385 21 C 6.462754 8.719629 3.724416 4.831541 7.648989 22 C 7.175659 9.430190 4.867732 3.509057 8.251527 23 C 7.107226 9.311188 5.075045 2.592278 8.082020 24 C 6.308665 8.458262 4.238822 3.509268 7.277805 25 C 5.492503 7.666649 2.858266 4.832168 6.595756 26 C 3.956544 4.229991 4.394267 11.252933 4.540625 27 C 4.285112 4.257646 5.156892 11.401964 4.591692 28 C 5.349034 4.780788 6.511809 12.710873 5.401317 29 C 6.049656 5.253092 7.185870 13.809299 6.093165 30 C 5.821945 5.226277 6.663020 13.695085 6.053967 31 C 4.845279 4.734400 5.331327 12.482712 5.328050 32 H 2.100639 2.150681 6.335889 9.550223 1.081672 33 H 3.230914 2.150446 6.104115 12.182873 3.146765 34 H 3.244089 4.993169 1.871395 8.084036 4.359042 35 H 5.084490 6.084809 3.317761 10.924846 6.118862 36 H 6.861120 8.893536 3.349020 7.722134 8.170935 37 H 6.824882 9.042665 4.066023 5.637491 8.040851 38 H 7.996024 10.236487 5.828110 3.490161 9.043064 39 H 6.581178 8.608157 4.881060 3.490927 7.422707 40 H 5.110903 7.163538 2.511482 5.648211 6.181660 41 H 4.071575 4.329650 4.902118 10.586252 4.387296 42 H 6.986745 5.958534 8.262181 14.807143 6.900487 43 H 6.627076 5.915902 7.425730 14.613901 6.837950 44 H 3.262779 3.967376 4.052497 10.891573 4.125059 45 H 2.527667 4.201174 2.745720 9.134518 3.762862 46 H 5.591408 6.853672 2.959017 9.579974 6.576257 47 H 6.617915 7.836972 3.472766 10.541407 7.685211 48 H 6.028824 6.809968 4.157437 11.270758 6.880032 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324808 1.554218 0.000000 14 C 4.741674 2.544878 1.562854 0.000000 15 C 5.811225 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953173 2.505721 1.501887 2.481021 17 C 7.162912 4.732675 4.781261 3.914684 4.691799 18 C 6.620001 4.331811 4.226516 3.661933 4.345185 19 C 10.281970 8.883461 8.850534 8.888888 9.227832 20 C 7.321844 5.299509 5.225501 4.916065 5.463558 21 C 8.296089 6.323476 6.462059 6.129626 6.763634 22 C 9.167536 7.399508 7.522743 7.323848 7.871839 23 C 9.170469 7.597955 7.554992 7.514545 7.902725 24 C 8.299147 6.772805 6.532822 6.569518 6.830936 25 C 7.332725 5.582672 5.284201 5.209737 5.523347 26 C 3.187047 2.502835 1.520207 2.534757 3.001353 27 C 3.557957 3.558819 2.529398 3.631765 3.688091 28 C 4.185642 4.691624 3.804264 4.784175 4.697600 29 C 4.493850 5.048854 4.347037 5.135729 5.138067 30 C 4.199808 4.366738 3.844402 4.425714 4.666130 31 C 3.551202 3.092112 2.557070 3.118737 3.625005 32 H 3.131285 4.454135 5.157500 6.596031 7.552777 33 H 1.080664 2.847510 3.526866 4.801228 5.821438 34 H 4.365923 2.663779 1.921353 2.471825 3.048572 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081220 5.685955 5.840079 4.953261 5.697622 37 H 8.535415 6.468724 6.753640 6.299217 7.052404 38 H 9.998911 8.254154 8.482650 8.257799 8.857620 39 H 8.555996 7.242449 6.880317 7.045015 7.164380 40 H 6.799325 5.117458 4.578728 4.582173 4.735851 41 H 3.864704 3.802708 2.723001 3.875156 3.838149 42 H 5.317831 6.094005 5.431359 6.189480 6.109386 43 H 4.862912 5.049458 4.694525 5.099559 5.379516 44 H 2.727597 1.090503 2.193518 2.810903 4.225623 45 H 3.309841 1.091112 2.181690 2.753362 4.188321 46 H 5.988882 4.210986 2.772475 2.166535 1.092402 47 H 6.772832 4.711446 3.507565 2.172246 1.092942 48 H 5.768953 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410146 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942887 3.760032 2.451169 2.424746 25 C 4.148603 3.760444 2.481923 3.717113 1.403004 26 C 3.850542 6.217381 5.715529 10.201820 6.704985 27 C 4.868738 7.214201 6.515734 10.418637 7.308210 28 C 6.129053 8.515474 7.875037 11.750648 8.692784 29 C 6.577138 8.977076 8.523888 12.808933 9.494790 30 C 5.864820 8.201988 7.933821 12.641438 9.044799 31 C 4.514052 6.830263 6.574604 11.406286 7.713077 32 H 6.759461 7.928159 7.032784 8.803384 7.107624 33 H 5.676760 7.563846 7.156549 11.194085 8.009229 34 H 2.412189 4.131129 3.107945 7.020672 3.706122 35 H 2.121059 4.272496 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824477 2.746871 2.727981 4.584390 2.163228 38 H 6.862354 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882385 4.631246 2.673440 3.409773 40 H 3.767012 4.026902 2.681409 4.593269 2.153018 41 H 4.889134 7.110089 6.236019 9.646338 6.839397 42 H 7.644924 10.048592 9.603846 13.824030 10.567394 43 H 6.510145 8.765874 8.639110 13.541960 9.826087 44 H 3.359005 5.079791 4.953026 9.799766 6.063349 45 H 2.559326 3.872754 3.486415 8.044740 4.415805 46 H 2.756281 4.797665 4.168665 8.517693 5.050028 47 H 2.702895 4.532616 4.420897 9.432841 5.596719 48 H 3.435155 5.726812 5.396808 10.189076 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967898 8.999534 8.949005 7.849208 6.649378 27 C 8.626749 9.520303 9.268238 8.057024 6.988820 28 C 10.013046 10.904594 10.627081 9.395067 8.353972 29 C 10.780096 11.772783 11.621965 10.443719 9.319226 30 C 10.267469 11.363530 11.376712 10.291138 9.073504 31 C 8.911931 10.034653 10.110672 9.076474 7.823891 32 H 7.867472 8.299730 8.023345 7.273081 6.785100 33 H 9.013169 9.971219 10.031245 9.140854 8.092016 34 H 5.029543 5.920321 5.767781 4.661047 3.470591 35 H 6.797986 8.064121 8.383643 7.524490 6.151322 36 H 2.940049 4.261547 5.278874 5.290472 4.290572 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173977 8.951198 8.567425 7.305156 6.340681 42 H 11.858656 12.838877 12.658547 11.460484 10.359552 43 H 11.003397 12.152339 12.248317 11.207783 9.956576 44 H 7.008920 8.164297 8.484998 7.726820 6.498048 45 H 5.334549 6.432049 6.740161 6.042621 4.862012 46 H 6.414539 7.393460 7.255449 6.089005 4.861691 47 H 6.811009 7.960327 8.092220 7.109956 5.798139 48 H 7.817979 8.910327 8.888747 7.764271 6.488128 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506553 5.411283 6.186174 6.971293 7.045973 33 H 3.029870 3.510021 3.877412 3.859445 3.416727 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761921 4.048134 5.009175 5.062399 4.102052 36 H 7.271803 8.289873 9.586884 10.019058 9.199673 37 H 8.272339 9.073245 10.446642 11.099625 10.462037 38 H 9.975157 10.539352 11.924638 12.764114 12.310568 39 H 8.075038 8.096446 9.378540 10.519663 10.509916 40 H 5.840146 6.067098 7.410082 8.421873 8.264970 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977913 4.908331 4.960762 4.031271 45 H 3.453177 4.465036 5.683901 6.108660 5.413906 46 H 3.330013 3.685449 4.785984 5.491120 5.257610 47 H 4.009168 4.748926 5.679542 6.002372 5.433429 48 H 2.665078 3.207644 3.966899 4.283429 3.885783 31 32 33 34 35 31 C 0.000000 32 H 6.362703 0.000000 33 H 2.965654 4.162889 0.000000 34 H 4.428250 4.986962 4.937411 0.000000 35 H 2.822264 7.099927 4.713168 3.478064 0.000000 36 H 7.829452 8.733364 8.487927 5.171038 5.219397 37 H 9.082595 8.327753 9.187058 5.558413 6.815500 38 H 10.966892 9.048679 10.807347 6.942577 8.936776 39 H 9.374129 7.326208 9.422346 4.961467 8.060635 40 H 7.073675 6.437627 7.516804 2.702905 5.604244 41 H 3.371253 5.057045 4.095676 3.176299 4.531468 42 H 3.392062 7.728225 4.621479 6.934236 6.071575 43 H 2.137781 7.850333 3.939598 6.552772 4.572898 44 H 2.797606 5.163370 2.683814 3.641946 2.564591 45 H 4.096520 4.613895 3.792838 2.552914 3.055813 46 H 4.260037 7.310677 6.159187 2.615243 3.063802 47 H 4.433246 8.530171 6.745733 3.861946 2.517265 48 H 3.079504 7.764848 5.621624 3.716993 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726943 2.462487 0.000000 39 H 6.304244 4.963953 4.307959 0.000000 40 H 4.757401 4.302303 4.962797 2.477709 0.000000 41 H 8.185292 8.731776 9.991259 7.242769 5.377104 42 H 11.087191 12.184148 13.834694 11.494187 9.442570 43 H 9.715105 11.114772 13.068679 11.478325 9.188110 44 H 5.965674 7.011501 8.965239 8.253480 6.074749 45 H 4.771488 5.428526 7.244086 6.627484 4.575407 46 H 5.813907 6.860713 8.424548 6.308443 3.967562 47 H 5.432648 7.011756 8.900360 7.515224 5.116895 48 H 6.732055 8.111573 9.907312 8.017856 5.634462 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510140 0.000000 45 H 4.539574 7.164291 6.067817 1.773145 0.000000 46 H 3.523806 6.455015 6.092631 4.758723 4.400693 47 H 4.916950 6.925598 6.014274 4.911074 4.845060 48 H 3.563129 5.188294 4.585996 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574195553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030122794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2428 95. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000174 -0.000003004 -0.000001837 2 9 -0.000000451 -0.000001580 -0.000001009 3 9 0.000002206 0.000002609 0.000001237 4 8 0.000000651 0.000000773 0.000000153 5 7 -0.000001998 0.000000682 0.000000465 6 7 -0.000002049 0.000001584 0.000001647 7 7 -0.000002828 0.000001863 0.000001566 8 7 0.000000294 -0.000000765 -0.000000667 9 7 0.000000088 0.000002030 0.000001201 10 6 -0.000002773 0.000002259 0.000002011 11 6 -0.000002509 0.000001572 0.000001510 12 6 -0.000001487 -0.000000667 -0.000000125 13 6 0.000000139 -0.000000124 -0.000000167 14 6 0.000000764 -0.000001335 -0.000000879 15 6 0.000002285 -0.000001072 -0.000001022 16 6 0.000000386 -0.000001801 -0.000001220 17 6 -0.000000445 -0.000002485 -0.000001663 18 6 0.000000038 -0.000001479 -0.000000750 19 6 0.000000203 0.000001375 0.000000955 20 6 0.000000048 -0.000000630 -0.000000355 21 6 -0.000000722 -0.000001032 -0.000000648 22 6 -0.000000495 -0.000000408 -0.000000157 23 6 -0.000000067 0.000000783 0.000000495 24 6 0.000000764 0.000001099 0.000000551 25 6 0.000000815 0.000000404 0.000000147 26 6 0.000000487 0.000000129 0.000000079 27 6 0.000001314 0.000001230 0.000000497 28 6 0.000001244 0.000001588 0.000000907 29 6 0.000001181 0.000000857 0.000000291 30 6 0.000000544 -0.000000255 -0.000000270 31 6 -0.000000055 -0.000000519 -0.000000359 32 1 -0.000002998 0.000003071 0.000002444 33 1 -0.000002287 0.000000711 0.000000891 34 1 0.000000562 0.000000388 0.000000329 35 1 0.000000355 -0.000001977 -0.000001319 36 1 -0.000000631 -0.000003135 -0.000001851 37 1 -0.000001287 -0.000001847 -0.000000956 38 1 -0.000001217 -0.000000645 -0.000000208 39 1 0.000001373 0.000001926 0.000001008 40 1 0.000001315 0.000000692 0.000000212 41 1 0.000001449 0.000001830 0.000000925 42 1 0.000001343 0.000001116 0.000000512 43 1 0.000000135 -0.000000842 -0.000000552 44 1 -0.000001846 -0.000001004 -0.000000388 45 1 -0.000001692 -0.000000550 -0.000000041 46 1 0.000002713 -0.000000450 -0.000000763 47 1 0.000002716 -0.000001985 -0.000001737 48 1 0.000002597 -0.000000980 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000066 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 DE= -1.82D-12 DEPred=-1.17D-11 R= 1.56D-01 Trust test= 1.56D-01 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00295 0.00328 0.00456 0.00677 Eigenvalues --- 0.00871 0.00963 0.01450 0.01550 0.01652 Eigenvalues --- 0.01807 0.01896 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02171 0.02180 0.02191 Eigenvalues --- 0.02196 0.02205 0.02216 0.02222 0.02232 Eigenvalues --- 0.02234 0.02240 0.02250 0.02289 0.02433 Eigenvalues --- 0.02484 0.02549 0.02967 0.03361 0.04681 Eigenvalues --- 0.04778 0.04896 0.05230 0.05456 0.05548 Eigenvalues --- 0.05635 0.06010 0.06147 0.06723 0.07226 Eigenvalues --- 0.07271 0.08457 0.08497 0.09372 0.12646 Eigenvalues --- 0.14792 0.15701 0.15779 0.15915 0.15983 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16016 0.16097 0.16191 0.16810 0.18464 Eigenvalues --- 0.19156 0.20536 0.21197 0.22017 0.22181 Eigenvalues --- 0.22632 0.22946 0.23363 0.23617 0.23963 Eigenvalues --- 0.24209 0.24717 0.24971 0.24989 0.25004 Eigenvalues --- 0.25181 0.25485 0.25815 0.25914 0.26928 Eigenvalues --- 0.27804 0.28558 0.29611 0.30161 0.30465 Eigenvalues --- 0.31657 0.33454 0.34392 0.34453 0.34543 Eigenvalues --- 0.34595 0.34762 0.34881 0.34962 0.35292 Eigenvalues --- 0.35360 0.35390 0.35417 0.35434 0.35455 Eigenvalues --- 0.35660 0.35909 0.35952 0.36533 0.37132 Eigenvalues --- 0.40647 0.41364 0.42047 0.42303 0.42481 Eigenvalues --- 0.42914 0.43738 0.45372 0.46156 0.46422 Eigenvalues --- 0.46708 0.46949 0.47167 0.47321 0.47706 Eigenvalues --- 0.47887 0.48260 0.49560 0.51015 0.52364 Eigenvalues --- 0.52442 0.54152 0.54546 0.56021 0.59434 Eigenvalues --- 0.63939 0.67323 1.25879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.62662800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29996307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 -0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 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2.11948 -0.00000 0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00001 0.00001 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10986 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00846 -0.00000 0.00000 -0.00001 -0.00001 0.00845 D9 3.06142 -0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00001 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-0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.701384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984561 6.706576 2 9 0 -2.013902 10.796821 2.824169 3 9 0 2.464224 9.475802 0.054686 4 8 0 1.049264 8.394190 4.507854 5 7 0 1.082880 11.160501 5.095210 6 7 0 2.109128 10.876172 5.923570 7 7 0 2.699881 12.491259 4.453081 8 7 0 -0.529462 7.361480 6.476717 9 7 0 3.814892 4.263594 11.912352 10 6 0 3.051018 11.701030 5.500387 11 6 0 1.453050 12.115842 4.224256 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083992 9.167699 4.205085 14 6 0 -1.387620 8.322159 4.372803 15 6 0 -1.376695 7.099891 3.447589 16 6 0 -1.519711 7.874378 5.800286 17 6 0 -2.201389 7.296837 8.062145 18 6 0 -0.888186 7.035688 7.764750 19 6 0 3.015958 4.735892 11.210894 20 6 0 0.111701 6.450422 8.664228 21 6 0 -0.089875 6.417075 10.052484 22 6 0 0.857224 5.852491 10.892014 23 6 0 2.034407 5.315559 10.349295 24 6 0 2.251686 5.350563 8.964497 25 6 0 1.295002 5.914458 8.134172 26 6 0 0.063131 9.644427 2.769079 27 6 0 1.203944 9.323247 2.033709 28 6 0 1.350987 9.800106 0.739062 29 6 0 0.394718 10.599315 0.128561 30 6 0 -0.748827 10.926075 0.851648 31 6 0 -0.893628 10.448150 2.145099 32 1 0 4.024542 11.737378 5.970434 33 1 0 0.791161 12.502620 3.462587 34 1 0 0.849607 7.941601 5.352551 35 1 0 -2.242405 8.956945 4.125576 36 1 0 -2.739525 7.104586 8.979827 37 1 0 -0.985639 6.851691 10.484773 38 1 0 0.697454 5.832041 11.965098 39 1 0 3.163568 4.934061 8.548898 40 1 0 1.454364 5.936680 7.061478 41 1 0 1.972797 8.705784 2.481430 42 1 0 0.543997 10.955181 -0.885121 43 1 0 -1.529216 11.547651 0.425439 44 1 0 -0.975086 11.056993 4.874439 45 1 0 -0.276060 10.079111 6.177955 46 1 0 -0.498532 6.482907 3.651312 47 1 0 -2.273878 6.495021 3.601591 48 1 0 -1.346509 7.412869 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796113 0.000000 5 N 5.414363 3.857454 5.491193 2.828178 0.000000 6 N 5.918661 5.158678 6.044083 3.047589 1.349151 7 N 7.604249 5.267278 5.338014 4.417410 2.190420 8 N 2.553787 5.229363 7.394254 2.726772 4.352099 9 N 9.344814 12.619547 13.022890 8.918358 10.074951 10 C 7.199028 5.799410 5.911991 3.990907 2.080843 11 C 6.558807 3.964822 5.037619 3.754220 1.344717 12 C 4.052406 3.005697 5.794459 2.422956 1.442461 13 C 4.016649 2.878459 4.879974 1.405081 2.474908 14 C 2.854010 2.985708 5.900316 2.441686 3.831635 15 C 3.744835 3.802891 5.648841 2.946973 5.025208 16 C 1.735255 4.200259 7.172742 2.922365 4.250791 17 C 1.714922 6.302495 9.520254 4.940032 5.875119 18 C 2.541726 6.310523 8.754308 4.025744 5.293923 19 C 8.184067 11.505282 12.133925 7.885542 9.078215 20 C 3.979944 7.583908 9.423986 4.683236 5.988816 21 C 4.700435 8.667906 10.762676 5.995794 6.960604 22 C 6.075047 9.888371 11.539433 6.874199 7.863130 23 C 6.759568 10.151875 11.111766 6.676144 7.916701 24 C 6.290301 9.249898 9.820769 5.529119 7.077631 25 C 4.973003 7.936148 8.906646 4.399959 6.066403 26 C 5.254859 2.375945 3.627894 2.357729 2.957914 27 C 6.423560 3.626401 2.351194 2.647351 3.572526 28 C 7.602523 4.082106 1.346418 4.033786 4.571496 29 C 7.848567 3.620325 2.355970 4.946636 5.045403 30 C 6.926738 2.346904 3.614158 4.797021 4.627951 31 C 5.594079 1.355625 4.073139 3.684588 3.621765 32 H 7.994053 6.873604 6.522684 4.708325 3.122847 33 H 6.728614 3.344504 4.855364 4.247163 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237585 35 H 2.859032 2.265176 6.244495 3.361237 4.105286 36 H 2.451018 7.214656 10.599991 6.001378 6.793488 37 H 4.426877 8.677917 11.294876 6.499515 7.203610 38 H 6.776610 10.749748 12.579999 7.892963 8.702666 39 H 7.115644 9.692816 9.657543 5.724755 7.417936 40 H 4.911214 7.321518 7.914565 3.567136 5.593971 41 H 6.561618 4.514828 2.592975 2.248643 3.694513 42 H 8.887388 4.508520 2.599822 5.991507 6.008071 43 H 7.368714 2.559799 4.514153 5.767060 5.364671 44 H 4.108305 2.313101 6.128543 3.364951 2.072361 45 H 3.472939 3.844878 6.735545 2.717477 2.046572 46 H 4.221832 4.646544 5.538146 2.604292 5.144472 47 H 3.518555 4.379208 6.626855 3.933374 5.938470 48 H 4.646109 3.475038 4.927584 3.338097 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429581 6.390492 0.000000 9 N 9.083024 11.161472 7.616852 0.000000 10 C 1.321603 1.358164 5.710058 9.849480 0.000000 11 C 2.203381 1.322076 5.622090 11.240237 2.086644 12 C 2.430593 3.595027 3.343742 9.959104 3.466849 13 C 3.268309 4.342522 2.936185 9.932447 4.233658 14 C 4.599468 5.839136 2.466940 10.019126 5.691197 15 C 5.704537 6.833472 3.156239 10.327117 6.707392 16 C 4.711097 6.398087 1.304307 8.879927 5.968650 17 C 5.997141 8.001863 2.305017 7.760173 7.317603 18 C 5.207989 7.321518 1.376173 6.856095 6.512303 19 C 8.153599 10.291437 6.471179 1.163359 9.006901 20 C 5.575678 7.805392 2.454857 5.389448 6.798409 21 C 6.462746 8.719620 3.724413 4.831541 7.648985 22 C 7.175657 9.430190 4.867730 3.509057 8.251532 23 C 7.107252 9.311222 5.075044 2.592278 8.082057 24 C 6.308717 8.458327 4.238824 3.509268 7.277872 25 C 5.492555 7.666709 2.858269 4.832167 6.595819 26 C 3.956528 4.229984 4.394268 11.252933 4.540609 27 C 4.285085 4.257639 5.156893 11.401961 4.591666 28 C 5.349002 4.780769 6.511810 12.710869 5.401281 29 C 6.049626 5.253065 7.185872 13.809297 6.093129 30 C 5.821923 5.226252 6.663022 13.695085 6.053937 31 C 4.845265 4.734383 5.331328 12.482713 5.328030 32 H 2.100639 2.150681 6.335910 9.550277 1.081672 33 H 3.230915 2.150446 6.104125 12.182899 3.146765 34 H 3.244096 4.993190 1.871396 8.084036 4.359057 35 H 5.084491 6.084803 3.317761 10.924846 6.118859 36 H 6.861122 8.893527 3.349020 7.722132 8.170936 37 H 6.824851 9.042626 4.066017 5.637493 8.040820 38 H 7.996007 10.236469 5.828107 3.490162 9.043052 39 H 6.581252 8.608251 4.881063 3.490926 7.422800 40 H 5.110981 7.163627 2.511487 5.648211 6.181751 41 H 4.071547 4.329651 4.902119 10.586248 4.387273 42 H 6.986713 5.958504 8.262183 14.807141 6.900447 43 H 6.627056 5.915873 7.425732 14.613902 6.837921 44 H 3.262782 3.967372 4.052492 10.891574 4.125059 45 H 2.527674 4.201175 2.745722 9.134519 3.762867 46 H 5.591406 6.853683 2.959013 9.579966 6.576260 47 H 6.617916 7.836976 3.472764 10.541401 7.685212 48 H 6.028817 6.809968 4.157434 11.270751 6.880025 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544878 1.562855 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162899 4.732662 4.781256 3.914684 4.691805 18 C 6.620004 4.331805 4.226513 3.661933 4.345186 19 C 10.281997 8.883464 8.850534 8.888887 9.227827 20 C 7.321854 5.299506 5.225499 4.916065 5.463556 21 C 8.296072 6.323454 6.462046 6.129622 6.763636 22 C 9.167527 7.399491 7.522732 7.323844 7.871839 23 C 9.170492 7.597957 7.554992 7.514544 7.902720 24 C 8.299199 6.772825 6.532834 6.569520 6.830927 25 C 7.332774 5.582693 5.284214 5.209739 5.523339 26 C 3.187053 2.502834 1.520207 2.534759 3.001356 27 C 3.557968 3.558815 2.529397 3.631769 3.688098 28 C 4.185646 4.691620 3.804263 4.784179 4.697609 29 C 4.493844 5.048852 4.347037 5.135733 5.138075 30 C 4.199797 4.366737 3.844403 4.425716 4.666135 31 C 3.551196 3.092113 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157495 6.596032 7.552774 33 H 1.080664 2.847509 3.526881 4.801232 5.821452 34 H 4.365946 2.663781 1.921354 2.471825 3.048569 35 H 4.862588 2.744967 2.170135 1.093037 2.158187 36 H 8.081202 5.685939 5.840073 4.953262 5.697630 37 H 8.535371 6.468684 6.753617 6.299210 7.052410 38 H 9.998885 8.254127 8.482633 8.257794 8.857623 39 H 8.556073 7.242483 6.880338 7.045020 7.164368 40 H 6.799402 5.117499 4.578755 4.582178 4.735836 41 H 3.864722 3.802704 2.723000 3.875159 3.838157 42 H 5.317824 6.094002 5.431360 6.189484 6.109395 43 H 4.862896 5.049458 4.694526 5.099562 5.379519 44 H 2.727589 1.090503 2.193517 2.810897 4.225618 45 H 3.309838 1.091113 2.181691 2.753366 4.188323 46 H 5.988898 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768961 4.233566 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610126 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263832 1.428919 2.797170 24 C 5.532207 4.942884 3.760031 2.451169 2.424745 25 C 4.148605 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201820 6.704983 27 C 4.868739 7.214200 6.515732 10.418635 7.308208 28 C 6.129056 8.515473 7.875036 11.750645 8.692782 29 C 6.577141 8.977075 8.523887 12.808932 9.494789 30 C 5.864822 8.201986 7.933821 12.641438 9.044799 31 C 4.514053 6.830260 6.574603 11.406287 7.713077 32 H 6.759472 7.928170 7.032805 8.803435 7.107654 33 H 5.676759 7.563826 7.156547 11.194108 8.009234 34 H 2.412189 4.131126 3.107943 7.020672 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824473 2.746876 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631246 2.673440 3.409772 40 H 3.767015 4.026896 2.681408 4.593269 2.153017 41 H 4.889136 7.110087 6.236017 9.646335 6.839395 42 H 7.644927 10.048592 9.603846 13.824028 10.567393 43 H 6.510146 8.765872 8.639110 13.541961 9.826087 44 H 3.358996 5.079770 4.953014 9.799766 6.063341 45 H 2.559327 3.872740 3.486408 8.044741 4.415801 46 H 2.756281 4.797672 4.168665 8.517686 5.050026 47 H 2.702897 4.532627 4.420901 9.432836 5.596720 48 H 3.435155 5.726818 5.396809 10.189070 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949005 7.849219 6.649390 27 C 8.626735 9.520290 9.268236 8.057035 6.988832 28 C 10.013032 10.904581 10.627078 9.395077 8.353983 29 C 10.780083 11.772771 11.621964 10.443730 9.319237 30 C 10.267457 11.363520 11.376712 10.291148 9.073516 31 C 8.911920 10.034644 10.110673 9.076485 7.823903 32 H 7.867476 8.299743 8.023391 7.273158 6.785170 33 H 9.013147 9.971206 10.031263 9.140901 8.092060 34 H 5.029531 5.920311 5.767781 4.661058 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151326 36 H 2.940053 4.261550 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951184 8.567422 7.305166 6.340693 42 H 11.858643 12.838865 12.658545 11.460494 10.359563 43 H 11.003386 12.152330 12.248318 11.207793 9.956587 44 H 7.008894 8.164276 8.484996 7.726835 6.498063 45 H 5.334524 6.432029 6.740160 6.042639 4.862032 46 H 6.414541 7.393460 7.255443 6.088993 4.861679 47 H 6.811018 7.960334 8.092216 7.109942 5.798125 48 H 7.817979 8.910326 8.888742 7.764262 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506532 5.411248 6.186127 6.971247 7.045938 33 H 3.029892 3.510056 3.877444 3.859464 3.416732 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272317 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539333 11.924618 12.764096 12.310551 39 H 8.075058 8.096467 9.378560 10.519682 10.509935 40 H 5.840171 6.067125 7.410107 8.421897 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908332 4.960764 4.031275 45 H 3.453177 4.465032 5.683896 6.108659 5.413908 46 H 3.330016 3.685458 4.785993 5.491128 5.257614 47 H 4.009170 4.748933 5.679552 6.002380 5.433434 48 H 2.665080 3.207652 3.966910 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362680 0.000000 33 H 2.965659 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099925 4.713161 3.478064 0.000000 36 H 7.829448 8.733373 8.487901 5.171035 5.219397 37 H 9.082573 8.327731 9.187008 5.558393 6.815492 38 H 10.966876 9.048674 10.807317 6.942562 8.936772 39 H 9.374149 7.326314 9.422418 4.961487 8.060640 40 H 7.073698 6.437723 7.516876 2.702937 5.604250 41 H 3.371253 5.057012 4.095716 3.176297 4.531470 42 H 3.392062 7.728173 4.621495 6.934235 6.071580 43 H 2.137780 7.850299 3.939591 6.552772 4.572900 44 H 2.797610 5.163372 2.683802 3.641945 2.564585 45 H 4.096523 4.613901 3.792832 2.552914 3.055819 46 H 4.260039 7.310676 6.159210 2.615240 3.063802 47 H 4.433248 8.530171 6.745742 3.861944 2.517265 48 H 3.079506 7.764837 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731752 9.991239 7.242790 5.377132 42 H 11.087191 12.184125 13.834675 11.494206 9.442593 43 H 9.715103 11.114752 13.068664 11.478344 9.188131 44 H 5.965650 7.011457 8.965208 8.253509 6.074782 45 H 4.771473 5.428483 7.244057 6.627515 4.575447 46 H 5.813915 6.860719 8.424550 6.308427 3.967543 47 H 5.432663 7.011774 8.900371 7.515203 5.116869 48 H 6.732063 8.111576 9.907312 8.017845 5.634450 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510145 0.000000 45 H 4.539568 7.164289 6.067820 1.773145 0.000000 46 H 3.523815 6.455024 6.092635 4.758719 4.400694 47 H 4.916958 6.925607 6.014278 4.911069 4.845063 48 H 3.563137 5.188304 4.586000 4.420076 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573461393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029388574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000021 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000308 -0.000003030 -0.000001855 2 9 -0.000000453 -0.000001650 -0.000000895 3 9 0.000002148 0.000002588 0.000001263 4 8 0.000000675 0.000000692 0.000000460 5 7 -0.000002246 0.000000861 0.000001042 6 7 -0.000002231 0.000001341 0.000001083 7 7 -0.000002786 0.000002373 0.000002067 8 7 0.000000390 -0.000000925 -0.000000673 9 7 0.000000079 0.000002030 0.000001201 10 6 -0.000002717 0.000002306 0.000001924 11 6 -0.000002283 0.000000702 0.000000902 12 6 -0.000001405 -0.000000276 0.000000037 13 6 0.000000074 -0.000000108 -0.000000172 14 6 0.000000777 -0.000001261 -0.000001011 15 6 0.000002302 -0.000001140 -0.000001153 16 6 0.000000528 -0.000001622 -0.000000982 17 6 -0.000000326 -0.000002554 -0.000001547 18 6 0.000000075 -0.000001335 -0.000000912 19 6 0.000000357 0.000001294 0.000001104 20 6 0.000000015 -0.000000678 -0.000000482 21 6 -0.000000699 -0.000001035 -0.000000587 22 6 -0.000000855 -0.000000300 -0.000000066 23 6 0.000000056 0.000000740 0.000000355 24 6 0.000000823 0.000001147 0.000000420 25 6 0.000000688 0.000000471 0.000000134 26 6 0.000000462 0.000000191 0.000000003 27 6 0.000001149 0.000001241 0.000000626 28 6 0.000001446 0.000001580 0.000000752 29 6 0.000001125 0.000000840 0.000000307 30 6 0.000000421 -0.000000242 -0.000000184 31 6 0.000000167 -0.000000550 -0.000000335 32 1 -0.000003010 0.000003076 0.000002480 33 1 -0.000002320 0.000000700 0.000000792 34 1 0.000000586 0.000000432 0.000000195 35 1 0.000000331 -0.000001975 -0.000001342 36 1 -0.000000729 -0.000003135 -0.000001881 37 1 -0.000001290 -0.000001906 -0.000000948 38 1 -0.000001226 -0.000000685 -0.000000170 39 1 0.000001420 0.000001957 0.000001001 40 1 0.000001360 0.000000734 0.000000238 41 1 0.000001451 0.000001840 0.000000894 42 1 0.000001361 0.000001120 0.000000460 43 1 0.000000151 -0.000000836 -0.000000560 44 1 -0.000001867 -0.000001014 -0.000000337 45 1 -0.000001711 -0.000000655 -0.000000129 46 1 0.000002714 -0.000000436 -0.000000746 47 1 0.000002728 -0.000001934 -0.000001700 48 1 0.000002599 -0.000000976 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000059 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 36 DE= 3.18D-12 DEPred=-1.70D-11 R=-1.87D-01 Trust test=-1.87D-01 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00199 0.00277 0.00317 0.00425 0.00786 Eigenvalues --- 0.00862 0.00958 0.01415 0.01580 0.01653 Eigenvalues --- 0.01808 0.01895 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02224 0.02230 Eigenvalues --- 0.02233 0.02242 0.02248 0.02289 0.02430 Eigenvalues --- 0.02481 0.02528 0.03032 0.03381 0.04679 Eigenvalues --- 0.04774 0.04888 0.05237 0.05483 0.05553 Eigenvalues --- 0.05635 0.06026 0.06136 0.06750 0.07238 Eigenvalues --- 0.07354 0.08464 0.08500 0.09357 0.12699 Eigenvalues --- 0.15122 0.15698 0.15763 0.15928 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16016 0.16103 0.16192 0.16878 0.18511 Eigenvalues --- 0.19281 0.20441 0.21252 0.22019 0.22084 Eigenvalues --- 0.22569 0.22943 0.23403 0.23611 0.23980 Eigenvalues --- 0.24195 0.24725 0.24973 0.24985 0.25008 Eigenvalues --- 0.25193 0.25487 0.25814 0.25909 0.26947 Eigenvalues --- 0.27746 0.28742 0.29608 0.30155 0.30511 Eigenvalues --- 0.31734 0.33454 0.34401 0.34461 0.34573 Eigenvalues --- 0.34603 0.34758 0.34891 0.34959 0.35292 Eigenvalues --- 0.35361 0.35389 0.35412 0.35435 0.35455 Eigenvalues --- 0.35660 0.35909 0.35958 0.36528 0.37178 Eigenvalues --- 0.40975 0.41329 0.41988 0.42308 0.42541 Eigenvalues --- 0.43037 0.43822 0.45372 0.46140 0.46452 Eigenvalues --- 0.46748 0.46973 0.47181 0.47333 0.47719 Eigenvalues --- 0.47894 0.48371 0.49593 0.51297 0.52388 Eigenvalues --- 0.52537 0.54176 0.54540 0.56054 0.59478 Eigenvalues --- 0.64179 0.67398 1.25951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.67233974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99480945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.500822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995390 7.984547 6.706570 2 9 0 -2.013901 10.796840 2.824178 3 9 0 2.464188 9.475771 0.054657 4 8 0 1.049261 8.394197 4.507849 5 7 0 1.082898 11.160490 5.095216 6 7 0 2.109120 10.876165 5.923608 7 7 0 2.699933 12.491212 4.453099 8 7 0 -0.529461 7.361494 6.476718 9 7 0 3.814902 4.263624 11.912358 10 6 0 3.051033 11.701002 5.500432 11 6 0 1.453105 12.115804 4.224248 12 6 0 -0.144415 10.404222 5.144749 13 6 0 -0.083994 9.167707 4.205082 14 6 0 -1.387623 8.322170 4.372804 15 6 0 -1.376705 7.099902 3.447589 16 6 0 -1.519712 7.874387 5.800287 17 6 0 -2.201395 7.296821 8.062138 18 6 0 -0.888187 7.035689 7.764748 19 6 0 3.015966 4.735916 11.210898 20 6 0 0.111701 6.450427 8.664226 21 6 0 -0.089902 6.417028 10.052478 22 6 0 0.857200 5.852450 10.892009 23 6 0 2.034413 5.315578 10.349297 24 6 0 2.251720 5.350634 8.964505 25 6 0 1.295033 5.914522 8.134178 26 6 0 0.063124 9.644431 2.769074 27 6 0 1.203926 9.323238 2.033694 28 6 0 1.350961 9.800089 0.739043 29 6 0 0.394692 10.599304 0.128549 30 6 0 -0.748843 10.926077 0.851645 31 6 0 -0.893635 10.448159 2.145100 32 1 0 4.024544 11.737346 5.970505 33 1 0 0.791242 12.502573 3.462551 34 1 0 0.849605 7.941611 5.352548 35 1 0 -2.242407 8.956958 4.125581 36 1 0 -2.739536 7.104559 8.979814 37 1 0 -0.985690 6.851596 10.484763 38 1 0 0.697407 5.831958 11.965089 39 1 0 3.163626 4.934179 8.548911 40 1 0 1.454416 5.936783 7.061488 41 1 0 1.972778 8.705770 2.481411 42 1 0 0.543965 10.955164 -0.885137 43 1 0 -1.529230 11.547658 0.425441 44 1 0 -0.975071 11.057013 4.874432 45 1 0 -0.276064 10.079120 6.177949 46 1 0 -0.498542 6.482916 3.651308 47 1 0 -2.273889 6.495035 3.601595 48 1 0 -1.346524 7.412880 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893391 0.000000 3 F 8.733766 5.428512 0.000000 4 O 4.621838 4.241510 4.796117 0.000000 5 N 5.414380 3.857462 5.491217 2.828163 0.000000 6 N 5.918657 5.158687 6.044151 3.047596 1.349150 7 N 7.604266 5.267306 5.338047 4.417381 2.190420 8 N 2.553787 5.229360 7.394252 2.726771 4.352082 9 N 9.344815 12.619543 13.022902 8.918360 10.074921 10 C 7.199030 5.799430 5.912064 3.990898 2.080843 11 C 6.558835 3.964844 5.037613 3.754182 1.344717 12 C 4.052428 3.005690 5.794468 2.422954 1.442460 13 C 4.016657 2.878456 4.879975 1.405081 2.474906 14 C 2.854009 2.985708 5.900308 2.441686 3.831633 15 C 3.744822 3.802895 5.648822 2.946975 5.025206 16 C 1.735255 4.200259 7.172736 2.922365 4.250785 17 C 1.714922 6.302500 9.520254 4.940037 5.875130 18 C 2.541727 6.310524 8.754308 4.025747 5.293918 19 C 8.184068 11.505278 12.133935 7.885544 9.078186 20 C 3.979944 7.583907 9.423989 4.683239 5.988802 21 C 4.700434 8.667920 10.762699 5.995815 6.960628 22 C 6.075045 9.888382 11.539456 6.874216 7.863144 23 C 6.759569 10.151871 11.111774 6.676146 7.916675 24 C 6.290304 9.249880 9.820757 5.529101 7.077568 25 C 4.973006 7.936130 8.906631 4.399937 6.066339 26 C 5.254864 2.375945 3.627894 2.357730 2.957923 27 C 6.423559 3.626400 2.351194 2.647354 3.572542 28 C 7.602521 4.082107 1.346417 4.033789 4.571519 29 C 7.848565 3.620326 2.355971 4.946638 5.045427 30 C 6.926740 2.346905 3.614158 4.797023 4.627971 31 C 5.594083 1.355626 4.073139 3.684589 3.621779 32 H 7.994045 6.873626 6.522782 4.708324 3.122847 33 H 6.728654 3.344528 4.855308 4.247114 2.133505 34 H 4.076666 4.769135 5.747014 0.978883 3.237565 35 H 2.859033 2.265177 6.244487 3.361237 4.105289 36 H 2.451016 7.214662 10.599991 6.001385 6.793503 37 H 4.426874 8.677945 11.294913 6.499549 7.203669 38 H 6.776607 10.749767 12.580034 7.892990 8.702701 39 H 7.115647 9.692788 9.657516 5.724722 7.417842 40 H 4.911219 7.321487 7.914528 3.567086 5.593869 41 H 6.561617 4.514827 2.592975 2.248647 3.694525 42 H 8.887385 4.508521 2.599822 5.991509 6.008097 43 H 7.368716 2.559800 4.514153 5.767061 5.364691 44 H 4.108341 2.313093 6.128544 3.364951 2.072363 45 H 3.472954 3.844864 6.735556 2.717478 2.046571 46 H 4.221820 4.646546 5.538127 2.604295 5.144465 47 H 3.518533 4.379212 6.626834 3.933375 5.938467 48 H 4.646098 3.475043 4.927563 3.338101 5.216050 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429554 6.390464 0.000000 9 N 9.082980 11.161403 7.616854 0.000000 10 C 1.321603 1.358164 5.710026 9.849410 0.000000 11 C 2.203381 1.322076 5.622068 11.240190 2.086644 12 C 2.430591 3.595028 3.343740 9.959100 3.466848 13 C 3.268319 4.342517 2.936184 9.932448 4.233663 14 C 4.599467 5.839133 2.466941 10.019129 5.691196 15 C 5.704542 6.833466 3.156244 10.327128 6.707395 16 C 4.711083 6.398077 1.304307 8.879929 5.968635 17 C 5.997129 8.001868 2.305017 7.760175 7.317592 18 C 5.207965 7.321500 1.376174 6.856097 6.512275 19 C 8.153555 10.291372 6.471180 1.163359 9.006835 20 C 5.575646 7.805358 2.454857 5.389449 6.798367 21 C 6.462752 8.719629 3.724417 4.831541 7.648985 22 C 7.175654 9.430185 4.867733 3.509057 8.251519 23 C 7.107210 9.311165 5.075046 2.592278 8.081995 24 C 6.308635 8.458223 4.238821 3.509269 7.277765 25 C 5.492473 7.666612 2.858265 4.832168 6.595718 26 C 3.956559 4.229997 4.394267 11.252936 4.540639 27 C 4.285136 4.257654 5.156892 11.401969 4.591714 28 C 5.349061 4.780803 6.511808 12.710878 5.401345 29 C 6.049680 5.253112 7.185870 13.809303 6.093194 30 C 5.821963 5.226296 6.663020 13.695088 6.053989 31 C 4.845292 4.734413 5.331327 12.482714 5.328065 32 H 2.100638 2.150681 6.335873 9.550188 1.081672 33 H 3.230914 2.150446 6.104109 12.182858 3.146765 34 H 3.244086 4.993154 1.871395 8.084039 4.359033 35 H 5.084491 6.084813 3.317761 10.924847 6.118864 36 H 6.861113 8.893538 3.349020 7.722136 8.170929 37 H 6.824891 9.042680 4.066026 5.637491 8.040860 38 H 7.996027 10.236492 5.828113 3.490161 9.043065 39 H 6.581139 8.608103 4.881058 3.490929 7.422654 40 H 5.110861 7.163487 2.511479 5.648211 6.181610 41 H 4.071600 4.329652 4.902118 10.586258 4.387316 42 H 6.986770 5.958557 8.262180 14.807148 6.900518 43 H 6.627091 5.915923 7.425730 14.613903 6.837972 44 H 3.262776 3.967380 4.052499 10.891574 4.125058 45 H 2.527661 4.201173 2.745717 9.134519 3.762858 46 H 5.591411 6.853666 2.959020 9.579979 6.576257 47 H 6.617916 7.836971 3.472768 10.541411 7.685211 48 H 6.028832 6.809969 4.157439 11.270763 6.880039 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.324803 1.554218 0.000000 14 C 4.741673 2.544878 1.562854 0.000000 15 C 5.811222 3.913748 2.553569 1.532997 0.000000 16 C 5.413978 2.953174 2.505721 1.501887 2.481021 17 C 7.162917 4.732681 4.781264 3.914684 4.691796 18 C 6.619997 4.331814 4.226517 3.661933 4.345185 19 C 10.281954 8.883460 8.850536 8.888890 9.227836 20 C 7.321835 5.299510 5.225502 4.916066 5.463559 21 C 8.296095 6.323488 6.462067 6.129629 6.763633 22 C 9.167537 7.399517 7.522749 7.323850 7.871839 23 C 9.170454 7.597955 7.554993 7.514546 7.902728 24 C 8.299117 6.772795 6.532818 6.569518 6.830941 25 C 7.332697 5.582661 5.284195 5.209736 5.523352 26 C 3.187047 2.502836 1.520207 2.534756 3.001352 27 C 3.557955 3.558822 2.529398 3.631762 3.688086 28 C 4.185645 4.691627 3.804265 4.784172 4.697594 29 C 4.493858 5.048857 4.347037 5.135726 5.138063 30 C 4.199818 4.366739 3.844403 4.425712 4.666128 31 C 3.551209 3.092112 2.557070 3.118737 3.625005 32 H 3.131285 4.454134 5.157504 6.596031 7.552780 33 H 1.080664 2.847511 3.526857 4.801226 5.821432 34 H 4.365909 2.663777 1.921352 2.471824 3.048573 35 H 4.862597 2.744968 2.170134 1.093037 2.158187 36 H 8.081227 5.685961 5.840081 4.953261 5.697618 37 H 8.535436 6.468744 6.753652 6.299221 7.052402 38 H 9.998921 8.254169 8.482659 8.257803 8.857619 39 H 8.555953 7.242432 6.880308 7.045014 7.164387 40 H 6.799282 5.117437 4.578715 4.582171 4.735859 41 H 3.864696 3.802712 2.723002 3.875153 3.838143 42 H 5.317841 6.094007 5.431360 6.189477 6.109381 43 H 4.862925 5.049458 4.694525 5.099559 5.379515 44 H 2.727602 1.090503 2.193519 2.810907 4.225627 45 H 3.309842 1.091112 2.181689 2.753359 4.188319 46 H 5.988874 4.210987 2.772475 2.166535 1.092402 47 H 6.772830 4.711447 3.507565 2.172246 1.092942 48 H 5.768952 4.233567 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610128 5.692743 0.000000 20 C 3.590449 2.535608 1.466755 4.226091 0.000000 21 C 4.716925 3.032144 2.500742 3.716785 1.403211 22 C 5.971898 4.410145 3.771762 2.451247 2.424120 23 C 6.314492 5.205621 4.263833 1.428919 2.797171 24 C 5.532206 4.942888 3.760032 2.451170 2.424746 25 C 4.148603 3.760445 2.481923 3.717114 1.403004 26 C 3.850542 6.217382 5.715530 10.201823 6.704986 27 C 4.868736 7.214202 6.515734 10.418641 7.308211 28 C 6.129052 8.515474 7.875038 11.750652 8.692786 29 C 6.577136 8.977076 8.523888 12.808937 9.494791 30 C 5.864819 8.201989 7.933822 12.641440 9.044800 31 C 4.514052 6.830264 6.574605 11.406288 7.713078 32 H 6.759453 7.928147 7.032767 8.803350 7.107601 33 H 5.676761 7.563857 7.156549 11.194071 8.009224 34 H 2.412188 4.131130 3.107946 7.020675 3.706123 35 H 2.121059 4.272496 4.332289 9.781074 5.694193 36 H 3.491418 1.081060 2.215541 6.611657 2.942285 37 H 4.824479 2.746867 2.727981 4.584390 2.163229 38 H 6.862355 5.077589 4.648219 2.673168 3.408995 39 H 6.175225 5.882387 4.631246 2.673441 3.409773 40 H 3.767012 4.026905 2.681410 4.593269 2.153018 41 H 4.889133 7.110089 6.236020 9.646343 6.839400 42 H 7.644922 10.048592 9.603846 13.824033 10.567395 43 H 6.510144 8.765875 8.639111 13.541962 9.826088 44 H 3.359010 5.079802 4.953032 9.799768 6.063353 45 H 2.559324 3.872758 3.486416 8.044741 4.415806 46 H 2.756281 4.797663 4.168665 8.517698 5.050030 47 H 2.702895 4.532610 4.420895 9.432845 5.596719 48 H 3.435155 5.726809 5.396808 10.189080 6.502670 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967905 8.999541 8.949007 7.849204 6.649373 27 C 8.626757 9.520311 9.268241 8.057021 6.988815 28 C 10.013054 10.904602 10.627084 9.395064 8.353967 29 C 10.780103 11.772791 11.621968 10.443716 9.319221 30 C 10.267476 11.363537 11.376713 10.291134 9.073500 31 C 8.911938 10.034659 10.110673 9.076470 7.823886 32 H 7.867462 8.299715 8.023313 7.273034 6.785057 33 H 9.013179 9.971224 10.031233 9.140827 8.091991 34 H 5.029550 5.920328 5.767783 4.661043 3.470585 35 H 6.797988 8.064123 8.383644 7.524489 6.151321 36 H 2.940046 4.261546 5.278876 5.290475 4.290575 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413639 2.159161 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144932 1.084694 41 H 8.173986 8.951207 8.567429 7.305152 6.340676 42 H 11.858663 12.838885 12.658549 11.460481 10.359547 43 H 11.003403 12.152345 12.248318 11.207779 9.956571 44 H 7.008933 8.164308 8.485000 7.726813 6.498040 45 H 5.334561 6.432059 6.740162 6.042612 4.862001 46 H 6.414538 7.393461 7.255453 6.089012 4.861698 47 H 6.811004 7.960324 8.092222 7.109964 5.798146 48 H 7.817979 8.910328 8.888750 7.764276 6.488132 26 27 28 29 30 26 C 0.000000 27 C 1.394768 0.000000 28 C 2.409103 1.387490 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391877 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506569 5.411310 6.186210 6.971328 7.045999 33 H 3.029858 3.510001 3.877396 3.859437 3.416728 34 H 3.192567 3.612371 4.998972 5.878813 5.632069 35 H 2.761920 4.048131 5.009172 5.062396 4.102051 36 H 7.271805 8.289874 9.586885 10.019058 9.199674 37 H 8.272351 9.073257 10.446655 11.099637 10.462049 38 H 9.975167 10.539364 11.924651 12.764125 12.310578 39 H 8.075029 8.096438 9.378532 10.519654 10.509907 40 H 5.840134 6.067086 7.410070 8.421862 8.264960 41 H 2.147234 1.082981 2.149426 3.407607 3.872095 42 H 3.911840 3.408564 2.150210 1.084656 2.165320 43 H 3.413280 3.873586 3.383467 2.165409 1.084904 44 H 2.739666 3.977914 4.908332 4.960761 4.031270 45 H 3.453177 4.465040 5.683904 6.108662 5.413906 46 H 3.330012 3.685444 4.785978 5.491115 5.257608 47 H 4.009166 4.748920 5.679536 6.002366 5.433427 48 H 2.665077 3.207638 3.966893 4.283424 3.885781 31 32 33 34 35 31 C 0.000000 32 H 6.362721 0.000000 33 H 2.965654 4.162889 0.000000 34 H 4.428249 4.986954 4.937394 0.000000 35 H 2.822263 7.099928 4.713174 3.478063 0.000000 36 H 7.829453 8.733352 8.487941 5.171040 5.219397 37 H 9.082606 8.327757 9.187083 5.558424 6.815504 38 H 10.966901 9.048673 10.807361 6.942586 8.936779 39 H 9.374121 7.326148 9.422306 4.961459 8.060633 40 H 7.073665 6.437572 7.516764 2.702889 5.604241 41 H 3.371253 5.057072 4.095653 3.176300 4.531465 42 H 3.392062 7.728264 4.621473 6.934236 6.071572 43 H 2.137781 7.850358 3.939605 6.552772 4.572897 44 H 2.797605 5.163368 2.683823 3.641945 2.564596 45 H 4.096518 4.613889 3.792842 2.552912 3.055809 46 H 4.260037 7.310678 6.159175 2.615245 3.063802 47 H 4.433246 8.530171 6.745730 3.861947 2.517264 48 H 3.079504 7.764857 5.621616 3.716994 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324831 0.000000 38 H 4.726939 2.462487 0.000000 39 H 6.304248 4.963953 4.307959 0.000000 40 H 4.757406 4.302304 4.962797 2.477708 0.000000 41 H 8.185293 8.731789 9.991272 7.242760 5.377090 42 H 11.087191 12.184160 13.834706 11.494179 9.442559 43 H 9.715106 11.114783 13.068689 11.478317 9.188101 44 H 5.965685 7.011524 8.965255 8.253466 6.074733 45 H 4.771494 5.428547 7.244102 6.627469 4.575386 46 H 5.813903 6.860710 8.424547 6.308453 3.967573 47 H 5.432641 7.011747 8.900354 7.515236 5.116910 48 H 6.732051 8.111572 9.907312 8.017863 5.634469 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465950 5.957389 4.510138 0.000000 45 H 4.539579 7.164293 6.067816 1.773145 0.000000 46 H 3.523799 6.455010 6.092631 4.758726 4.400692 47 H 4.916944 6.925592 6.014273 4.911079 4.845057 48 H 3.563122 5.188288 4.585995 4.420081 4.745783 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326968 0.0737467 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572367025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028294519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000035 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3297 2993. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2789 2670. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000152 -0.000003041 -0.000001817 2 9 -0.000000393 -0.000001597 -0.000001085 3 9 0.000002326 0.000002593 0.000001157 4 8 0.000000698 0.000000813 -0.000000090 5 7 -0.000002174 0.000001114 0.000000398 6 7 -0.000001743 0.000001455 0.000001626 7 7 -0.000002942 0.000001927 0.000001581 8 7 0.000000131 -0.000000673 -0.000000739 9 7 0.000000027 0.000002064 0.000001141 10 6 -0.000002743 0.000002147 0.000002150 11 6 -0.000002577 0.000001348 0.000001449 12 6 -0.000001544 -0.000000864 -0.000000194 13 6 0.000000180 0.000000034 -0.000000252 14 6 0.000000750 -0.000001386 -0.000000799 15 6 0.000002296 -0.000000940 -0.000000886 16 6 0.000000427 -0.000001926 -0.000001302 17 6 -0.000000552 -0.000002395 -0.000001775 18 6 0.000000114 -0.000001572 -0.000000613 19 6 0.000000240 0.000001367 0.000000974 20 6 0.000000069 -0.000000633 -0.000000278 21 6 -0.000000732 -0.000001005 -0.000000794 22 6 -0.000000245 -0.000000515 -0.000000227 23 6 -0.000000234 0.000000851 0.000000549 24 6 0.000000726 0.000001097 0.000000622 25 6 0.000000808 0.000000388 0.000000184 26 6 0.000000503 0.000000107 0.000000155 27 6 0.000001422 0.000001221 0.000000430 28 6 0.000000975 0.000001623 0.000001143 29 6 0.000001278 0.000000854 0.000000218 30 6 0.000000645 -0.000000283 -0.000000310 31 6 -0.000000222 -0.000000477 -0.000000251 32 1 -0.000002969 0.000003104 0.000002441 33 1 -0.000002266 0.000000727 0.000000936 34 1 0.000000615 0.000000256 0.000000507 35 1 0.000000329 -0.000001959 -0.000001322 36 1 -0.000000573 -0.000003146 -0.000001814 37 1 -0.000001295 -0.000001821 -0.000000944 38 1 -0.000001207 -0.000000632 -0.000000222 39 1 0.000001355 0.000001912 0.000001026 40 1 0.000001302 0.000000688 0.000000183 41 1 0.000001435 0.000001831 0.000000930 42 1 0.000001321 0.000001116 0.000000544 43 1 0.000000107 -0.000000839 -0.000000552 44 1 -0.000001849 -0.000000978 -0.000000459 45 1 -0.000001685 -0.000000483 0.000000017 46 1 0.000002712 -0.000000456 -0.000000771 47 1 0.000002702 -0.000002030 -0.000001758 48 1 0.000002600 -0.000000984 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000111 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= 1.86D-11 DEPred=-2.50D-11 R=-7.46D-01 Trust test=-7.46D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00295 0.00331 0.00454 0.00668 Eigenvalues --- 0.00874 0.00967 0.01464 0.01563 0.01653 Eigenvalues --- 0.01808 0.01898 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02171 0.02179 0.02192 Eigenvalues --- 0.02196 0.02205 0.02216 0.02224 0.02233 Eigenvalues --- 0.02238 0.02241 0.02259 0.02289 0.02432 Eigenvalues --- 0.02486 0.02559 0.03027 0.03389 0.04685 Eigenvalues --- 0.04782 0.04905 0.05234 0.05459 0.05542 Eigenvalues --- 0.05635 0.06016 0.06146 0.06707 0.07234 Eigenvalues --- 0.07266 0.08441 0.08509 0.09368 0.12632 Eigenvalues --- 0.14606 0.15713 0.15743 0.15912 0.15983 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16017 0.16102 0.16173 0.16813 0.18483 Eigenvalues --- 0.19164 0.20529 0.21183 0.22015 0.22161 Eigenvalues --- 0.22615 0.22945 0.23371 0.23630 0.23963 Eigenvalues --- 0.24217 0.24717 0.24969 0.24990 0.24998 Eigenvalues --- 0.25180 0.25482 0.25816 0.25940 0.27017 Eigenvalues --- 0.27861 0.28698 0.29611 0.30164 0.30475 Eigenvalues --- 0.31682 0.33481 0.34389 0.34454 0.34546 Eigenvalues --- 0.34596 0.34771 0.34883 0.34961 0.35291 Eigenvalues --- 0.35360 0.35389 0.35416 0.35433 0.35454 Eigenvalues --- 0.35658 0.35909 0.35953 0.36549 0.37152 Eigenvalues --- 0.40743 0.41366 0.41986 0.42308 0.42615 Eigenvalues --- 0.42942 0.43707 0.45373 0.46115 0.46401 Eigenvalues --- 0.46716 0.46940 0.47170 0.47291 0.47691 Eigenvalues --- 0.47904 0.48228 0.49561 0.51020 0.52277 Eigenvalues --- 0.52515 0.54161 0.54586 0.56038 0.59443 Eigenvalues --- 0.63873 0.67341 1.25896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.73168441D-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= 2.31034832D-03 Quartic linear search produced a step of -0.63523. Iteration 1 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 -0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 -0.00000 0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 -0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 -0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 -0.00000 0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 -0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 -0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 -0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 -0.00000 0.00000 2.95337 R22 2.87277 -0.00000 -0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 -0.00000 -0.00000 -0.00000 2.83816 R25 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 -0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 -0.00000 0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 -0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 -0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 -0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 0.00000 2.05116 R37 2.65141 -0.00000 -0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 -0.00000 0.00000 0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 -0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 -0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 -0.00000 0.00000 -0.00000 1.78644 A7 1.78449 0.00000 -0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 -0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 -0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90260 -0.00000 -0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 -0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 -0.00000 0.00000 0.00000 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0.00000 2.09248 A58 2.09345 -0.00000 -0.00000 -0.00000 -0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 0.00000 2.09725 A60 2.08821 0.00000 -0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 -0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 -0.00000 0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 -0.00000 0.00000 2.09343 A66 2.10015 -0.00000 -0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 -0.00000 -0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 -0.00000 -0.00000 0.00000 0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 -0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 -0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 A76 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0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03246 D103 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 -0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 -0.00000 -0.00000 -0.00000 -0.02769 D106 3.10244 -0.00000 -0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 -0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 -0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 -0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.787503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984554 6.706574 2 9 0 -2.013901 10.796827 2.824172 3 9 0 2.464213 9.475791 0.054678 4 8 0 1.049262 8.394191 4.507853 5 7 0 1.082887 11.160497 5.095211 6 7 0 2.109128 10.876167 5.923579 7 7 0 2.699899 12.491242 4.453082 8 7 0 -0.529463 7.361486 6.476719 9 7 0 3.814897 4.263606 11.912354 10 6 0 3.051026 11.701018 5.500397 11 6 0 1.453069 12.115829 4.224251 12 6 0 -0.144418 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205085 14 6 0 -1.387622 8.322164 4.372804 15 6 0 -1.376701 7.099896 3.447590 16 6 0 -1.519712 7.874381 5.800287 17 6 0 -2.201393 7.296829 8.062143 18 6 0 -0.888187 7.035688 7.764750 19 6 0 3.015962 4.735902 11.210896 20 6 0 0.111700 6.450424 8.664228 21 6 0 -0.089888 6.417052 10.052482 22 6 0 0.857213 5.852471 10.892012 23 6 0 2.034409 5.315566 10.349296 24 6 0 2.251701 5.350595 8.964501 25 6 0 1.295015 5.914487 8.134175 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203939 9.323243 2.033705 28 6 0 1.350979 9.800100 0.739057 29 6 0 0.394710 10.599311 0.128558 30 6 0 -0.748831 10.926075 0.851647 31 6 0 -0.893630 10.448153 2.145100 32 1 0 4.024546 11.737364 5.970450 33 1 0 0.791188 12.502604 3.462574 34 1 0 0.849606 7.941604 5.352551 35 1 0 -2.242406 8.956952 4.125580 36 1 0 -2.739531 7.104574 8.979822 37 1 0 -0.985663 6.851646 10.484770 38 1 0 0.697432 5.832002 11.965094 39 1 0 3.163594 4.934114 8.548904 40 1 0 1.454387 5.936726 7.061483 41 1 0 1.972790 8.705779 2.481425 42 1 0 0.543988 10.955175 -0.885126 43 1 0 -1.529219 11.547653 0.425440 44 1 0 -0.975080 11.057001 4.874436 45 1 0 -0.276060 10.079116 6.177953 46 1 0 -0.498539 6.482911 3.651311 47 1 0 -2.273885 6.495028 3.601593 48 1 0 -1.346518 7.412875 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893388 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621836 4.241511 4.796114 0.000000 5 N 5.414373 3.857457 5.491199 2.828174 0.000000 6 N 5.918664 5.158681 6.044100 3.047590 1.349151 7 N 7.604259 5.267286 5.338020 4.417400 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352094 9 N 9.344815 12.619545 13.022892 8.918358 10.074940 10 C 7.199033 5.799416 5.912008 3.990903 2.080843 11 C 6.558820 3.964829 5.037614 3.754208 1.344717 12 C 4.052417 3.005695 5.794461 2.422956 1.442461 13 C 4.016653 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831634 15 C 3.744828 3.802890 5.648836 2.946974 5.025207 16 C 1.735255 4.200259 7.172740 2.922365 4.250790 17 C 1.714922 6.302498 9.520255 4.940034 5.875127 18 C 2.541727 6.310524 8.754308 4.025745 5.293924 19 C 8.184068 11.505281 12.133927 7.885542 9.078205 20 C 3.979944 7.583908 9.423987 4.683237 5.988813 21 C 4.700435 8.667913 10.762686 5.995803 6.960618 22 C 6.075046 9.888377 11.539441 6.874206 7.863140 23 C 6.759568 10.151873 11.111767 6.676144 7.916693 24 C 6.290302 9.249889 9.820761 5.529109 7.077606 25 C 4.973004 7.936140 8.906637 4.399948 6.066377 26 C 5.254862 2.375945 3.627894 2.357729 2.957916 27 C 6.423561 3.626400 2.351194 2.647351 3.572530 28 C 7.602524 4.082106 1.346418 4.033786 4.571502 29 C 7.848567 3.620325 2.355970 4.946637 5.045409 30 C 6.926740 2.346904 3.614158 4.797021 4.627956 31 C 5.594082 1.355625 4.073139 3.684588 3.621769 32 H 7.994055 6.873611 6.522708 4.708323 3.122848 33 H 6.728630 3.344511 4.855344 4.247148 2.133505 34 H 4.076665 4.769138 5.747012 0.978883 3.237579 35 H 2.859033 2.265176 6.244494 3.361237 4.105286 36 H 2.451017 7.214659 10.599992 6.001381 6.793497 37 H 4.426876 8.677931 11.294893 6.499531 7.203641 38 H 6.776609 10.749757 12.580013 7.892975 8.702686 39 H 7.115645 9.692803 9.657528 5.724738 7.417897 40 H 4.911216 7.321503 7.914547 3.567112 5.593927 41 H 6.561619 4.514828 2.592975 2.248644 3.694516 42 H 8.887388 4.508521 2.599822 5.991507 6.008077 43 H 7.368716 2.559799 4.514153 5.767060 5.364676 44 H 4.108321 2.313098 6.128542 3.364951 2.072361 45 H 3.472948 3.844873 6.735548 2.717478 2.046572 46 H 4.221826 4.646542 5.538140 2.604293 5.144470 47 H 3.518545 4.379207 6.626849 3.933374 5.938469 48 H 4.646104 3.475036 4.927579 3.338099 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429572 6.390483 0.000000 9 N 9.083008 11.161449 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849456 0.000000 11 C 2.203381 1.322076 5.622083 11.240220 2.086644 12 C 2.430592 3.595027 3.343741 9.959102 3.466849 13 C 3.268311 4.342519 2.936184 9.932446 4.233658 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704538 6.833469 3.156242 10.327123 6.707392 16 C 4.711094 6.398084 1.304306 8.879927 5.968646 17 C 5.997142 8.001869 2.305017 7.760175 7.317604 18 C 5.207984 7.321515 1.376173 6.856096 6.512296 19 C 8.153584 10.291416 6.471179 1.163359 9.006879 20 C 5.575669 7.805383 2.454857 5.389449 6.798398 21 C 6.462756 8.719631 3.724415 4.831542 7.648994 22 C 7.175663 9.430195 4.867731 3.509058 8.251535 23 C 7.107238 9.311204 5.075045 2.592278 8.082037 24 C 6.308684 8.458287 4.238822 3.509268 7.277831 25 C 5.492521 7.666671 2.858267 4.832168 6.595780 26 C 3.956535 4.229986 4.394267 11.252933 4.540616 27 C 4.285097 4.257640 5.156893 11.401962 4.591677 28 C 5.349017 4.780776 6.511809 12.710870 5.401296 29 C 6.049640 5.253076 7.185871 13.809297 6.093145 30 C 5.821934 5.226263 6.663021 13.695084 6.053951 31 C 4.845272 4.734390 5.331327 12.482712 5.328039 32 H 2.100639 2.150681 6.335899 9.550247 1.081672 33 H 3.230915 2.150446 6.104120 12.182885 3.146765 34 H 3.244092 4.993178 1.871396 8.084036 4.359048 35 H 5.084490 6.084805 3.317761 10.924846 6.118860 36 H 6.861125 8.893535 3.349020 7.722134 8.170940 37 H 6.824878 9.042658 4.066021 5.637492 8.040848 38 H 7.996024 10.236487 5.828110 3.490162 9.043068 39 H 6.581203 8.608191 4.881061 3.490927 7.422740 40 H 5.110929 7.163569 2.511483 5.648211 6.181691 41 H 4.071560 4.329648 4.902118 10.586250 4.387282 42 H 6.986728 5.958516 8.262182 14.807141 6.900465 43 H 6.627065 5.915886 7.425731 14.613901 6.837935 44 H 3.262781 3.967374 4.052495 10.891574 4.125059 45 H 2.527671 4.201175 2.745721 9.134519 3.762865 46 H 5.591407 6.853676 2.959017 9.579973 6.576258 47 H 6.617915 7.836973 3.472766 10.541406 7.685211 48 H 6.028820 6.809966 4.157437 11.270757 6.880028 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324812 1.554218 0.000000 14 C 4.741675 2.544877 1.562854 0.000000 15 C 5.811228 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953173 2.505721 1.501887 2.481020 17 C 7.162909 4.732671 4.781260 3.914684 4.691801 18 C 6.620004 4.331810 4.226515 3.661933 4.345186 19 C 10.281982 8.883462 8.850534 8.888888 9.227831 20 C 7.321850 5.299509 5.225500 4.916065 5.463558 21 C 8.296086 6.323470 6.462055 6.129625 6.763635 22 C 9.167536 7.399503 7.522739 7.323847 7.871839 23 C 9.170480 7.597956 7.554992 7.514544 7.902724 24 C 8.299167 6.772811 6.532825 6.569518 6.830934 25 C 7.332744 5.582678 5.284205 5.209737 5.523345 26 C 3.187050 2.502834 1.520207 2.534758 3.001354 27 C 3.557961 3.558817 2.529397 3.631767 3.688095 28 C 4.185642 4.691621 3.804264 4.784177 4.697605 29 C 4.493845 5.048853 4.347037 5.135731 5.138071 30 C 4.199801 4.366737 3.844403 4.425715 4.666132 31 C 3.551198 3.092112 2.557070 3.118737 3.625005 32 H 3.131285 4.454135 5.157496 6.596031 7.552774 33 H 1.080664 2.847509 3.526874 4.801230 5.821445 34 H 4.365934 2.663780 1.921354 2.471825 3.048572 35 H 4.862589 2.744966 2.170135 1.093037 2.158187 36 H 8.081215 5.685950 5.840077 4.953261 5.697624 37 H 8.535404 6.468713 6.753633 6.299215 7.052406 38 H 9.998906 8.254147 8.482645 8.257798 8.857622 39 H 8.556024 7.242460 6.880323 7.045017 7.164377 40 H 6.799352 5.117471 4.578736 4.582174 4.735847 41 H 3.864711 3.802706 2.723001 3.875158 3.838154 42 H 5.317826 6.094003 5.431359 6.189482 6.109390 43 H 4.862903 5.049458 4.694525 5.099560 5.379516 44 H 2.727593 1.090503 2.193517 2.810899 4.225620 45 H 3.309840 1.091113 2.181691 2.753364 4.188322 46 H 5.988889 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233565 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610128 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850543 6.217380 5.715528 10.201820 6.704984 27 C 4.868739 7.214201 6.515733 10.418635 7.308209 28 C 6.129055 8.515474 7.875037 11.750646 8.692783 29 C 6.577140 8.977077 8.523888 12.808932 9.494789 30 C 5.864821 8.201988 7.933822 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713077 32 H 6.759467 7.928168 7.032796 8.803407 7.107640 33 H 5.676761 7.563839 7.156549 11.194096 8.009232 34 H 2.412189 4.131128 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593270 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048593 9.603846 13.824028 10.567394 43 H 6.510146 8.765874 8.639111 13.541960 9.826088 44 H 3.359001 5.079784 4.953022 9.799767 6.063346 45 H 2.559327 3.872750 3.486413 8.044741 4.415804 46 H 2.756281 4.797668 4.168666 8.517692 5.050028 47 H 2.702896 4.532620 4.420899 9.432841 5.596720 48 H 3.435155 5.726814 5.396809 10.189075 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849211 6.649381 27 C 8.626744 9.520298 9.268236 8.057026 6.988823 28 C 10.013041 10.904589 10.627079 9.395069 8.353974 29 C 10.780092 11.772779 11.621964 10.443722 9.319229 30 C 10.267466 11.363527 11.376711 10.291140 9.073507 31 C 8.911928 10.034650 10.110672 9.076477 7.823894 32 H 7.867481 8.299743 8.023367 7.273111 6.785126 33 H 9.013164 9.971217 10.031254 9.140872 8.092033 34 H 5.029539 5.920318 5.767781 4.661049 3.470595 35 H 6.797984 8.064120 8.383643 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567423 7.305157 6.340684 42 H 11.858652 12.838873 12.658545 11.460486 10.359554 43 H 11.003394 12.152336 12.248317 11.207785 9.956579 44 H 7.008912 8.164291 8.484997 7.726824 6.498052 45 H 5.334542 6.432043 6.740161 6.042627 4.862018 46 H 6.414540 7.393461 7.255448 6.089002 4.861688 47 H 6.811012 7.960330 8.092219 7.109953 5.798135 48 H 7.817979 8.910328 8.888746 7.764269 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506541 5.411263 6.186148 6.971268 7.045954 33 H 3.029881 3.510038 3.877427 3.859453 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048136 5.009177 5.062402 4.102054 36 H 7.271802 8.289873 9.586884 10.019059 9.199673 37 H 8.272333 9.073238 10.446635 11.099619 10.462032 38 H 9.975151 10.539346 11.924631 12.764109 12.310563 39 H 8.075043 8.096451 9.378545 10.519667 10.509921 40 H 5.840153 6.067106 7.410089 8.421880 8.264976 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960762 4.031272 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330013 3.685453 4.785988 5.491123 5.257610 47 H 4.009169 4.748930 5.679547 6.002376 5.433431 48 H 2.665079 3.207649 3.966905 4.283434 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362691 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986966 4.937423 0.000000 35 H 2.822265 7.099925 4.713165 3.478064 0.000000 36 H 7.829451 8.733373 8.487917 5.171037 5.219397 37 H 9.082589 8.327755 9.187043 5.558407 6.815498 38 H 10.966887 9.048687 10.807339 6.942572 8.936775 39 H 9.374135 7.326245 9.422373 4.961472 8.060636 40 H 7.073682 6.437660 7.516830 2.702914 5.604245 41 H 3.371253 5.057026 4.095696 3.176298 4.531470 42 H 3.392062 7.728197 4.621486 6.934235 6.071578 43 H 2.137780 7.850315 3.939594 6.552772 4.572899 44 H 2.797607 5.163371 2.683808 3.641946 2.564587 45 H 4.096521 4.613899 3.792835 2.552914 3.055815 46 H 4.260036 7.310675 6.159198 2.615243 3.063802 47 H 4.433246 8.530170 6.745737 3.861947 2.517265 48 H 3.079504 7.764842 5.621631 3.716993 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462488 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185292 8.731768 9.991252 7.242774 5.377111 42 H 11.087192 12.184141 13.834688 11.494191 9.442576 43 H 9.715105 11.114767 13.068675 11.478330 9.188116 44 H 5.965666 7.011488 8.965230 8.253489 6.074758 45 H 4.771484 5.428514 7.244078 6.627494 4.575419 46 H 5.813910 6.860716 8.424549 6.308439 3.967557 47 H 5.432653 7.011762 8.900364 7.515218 5.116888 48 H 6.732058 8.111574 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510141 0.000000 45 H 4.539571 7.164289 6.067818 1.773145 0.000000 46 H 3.523810 6.455018 6.092631 4.758720 4.400694 47 H 4.916955 6.925603 6.014275 4.911071 4.845061 48 H 3.563134 5.188299 4.585996 4.420075 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573807446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029734626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-39992.chk" B after Tr= 0.000011 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000023 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3441 3366. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2769 367. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000209 -0.000003006 -0.000001900 2 9 -0.000000497 -0.000001601 -0.000000943 3 9 0.000002109 0.000002613 0.000001290 4 8 0.000000604 0.000000762 0.000000357 5 7 -0.000001945 0.000000621 0.000000729 6 7 -0.000002305 0.000001521 0.000001343 7 7 -0.000002806 0.000002131 0.000001754 8 7 0.000000424 -0.000000861 -0.000000636 9 7 0.000000181 0.000001977 0.000001289 10 6 -0.000002740 0.000002250 0.000002002 11 6 -0.000002467 0.000001222 0.000001236 12 6 -0.000001414 -0.000000365 0.000000015 13 6 0.000000148 -0.000000172 -0.000000131 14 6 0.000000742 -0.000001313 -0.000000945 15 6 0.000002300 -0.000001161 -0.000001136 16 6 0.000000370 -0.000001637 -0.000001101 17 6 -0.000000390 -0.000002543 -0.000001539 18 6 0.000000038 -0.000001383 -0.000000932 19 6 -0.000000142 0.000001572 0.000000662 20 6 0.000000037 -0.000000665 -0.000000419 21 6 -0.000000677 -0.000001061 -0.000000485 22 6 -0.000000499 -0.000000443 -0.000000160 23 6 0.000000153 0.000000684 0.000000508 24 6 0.000000794 0.000001101 0.000000737 25 6 0.000000837 0.000000391 0.000000139 26 6 0.000000497 0.000000175 0.000000010 27 6 0.000001155 0.000001253 0.000000599 28 6 0.000001487 0.000001549 0.000000741 29 6 0.000001100 0.000000851 0.000000339 30 6 0.000000440 -0.000000235 -0.000000223 31 6 0.000000160 -0.000000568 -0.000000367 32 1 -0.000002992 0.000003067 0.000002472 33 1 -0.000002293 0.000000679 0.000000839 34 1 0.000000546 0.000000458 0.000000190 35 1 0.000000362 -0.000002002 -0.000001325 36 1 -0.000000698 -0.000003142 -0.000001854 37 1 -0.000001314 -0.000001861 -0.000000965 38 1 -0.000001243 -0.000000652 -0.000000236 39 1 0.000001354 0.000001968 0.000000991 40 1 0.000001327 0.000000722 0.000000212 41 1 0.000001454 0.000001834 0.000000911 42 1 0.000001363 0.000001119 0.000000468 43 1 0.000000151 -0.000000837 -0.000000560 44 1 -0.000001826 -0.000001034 -0.000000330 45 1 -0.000001710 -0.000000615 -0.000000105 46 1 0.000002708 -0.000000441 -0.000000756 47 1 0.000002728 -0.000001945 -0.000001713 48 1 0.000002596 -0.000000977 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000028 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= -1.50D-11 DEPred=-3.79D-11 R= 3.96D-01 Trust test= 3.96D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00205 0.00273 0.00315 0.00429 0.00750 Eigenvalues --- 0.00863 0.00957 0.01437 0.01561 0.01653 Eigenvalues --- 0.01808 0.01897 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02181 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02224 0.02232 Eigenvalues --- 0.02235 0.02241 0.02251 0.02290 0.02436 Eigenvalues --- 0.02482 0.02538 0.03045 0.03366 0.04680 Eigenvalues --- 0.04785 0.04876 0.05241 0.05478 0.05553 Eigenvalues --- 0.05636 0.06026 0.06137 0.06748 0.07240 Eigenvalues --- 0.07334 0.08460 0.08499 0.09371 0.12720 Eigenvalues --- 0.15157 0.15719 0.15808 0.15922 0.15983 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16017 0.16104 0.16198 0.16924 0.18516 Eigenvalues --- 0.19259 0.20506 0.21243 0.22019 0.22179 Eigenvalues --- 0.22606 0.22945 0.23378 0.23634 0.23984 Eigenvalues --- 0.24211 0.24724 0.24972 0.24986 0.25010 Eigenvalues --- 0.25187 0.25481 0.25815 0.25959 0.27015 Eigenvalues --- 0.27826 0.28701 0.29621 0.30176 0.30500 Eigenvalues --- 0.31764 0.33475 0.34399 0.34452 0.34559 Eigenvalues --- 0.34598 0.34765 0.34890 0.34966 0.35295 Eigenvalues --- 0.35360 0.35391 0.35424 0.35433 0.35455 Eigenvalues --- 0.35658 0.35909 0.35955 0.36541 0.37182 Eigenvalues --- 0.40615 0.41373 0.42287 0.42301 0.42612 Eigenvalues --- 0.42921 0.43797 0.45373 0.46349 0.46510 Eigenvalues --- 0.46749 0.47036 0.47187 0.47344 0.47706 Eigenvalues --- 0.47905 0.48315 0.49615 0.51298 0.52377 Eigenvalues --- 0.52583 0.54239 0.54656 0.56066 0.59539 Eigenvalues --- 0.64092 0.67391 1.25862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.52324621D-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= 2.05087537D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 -0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 -0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 -0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 -0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 -0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 -0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 -0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 -0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10987 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01000 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.488778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995388 7.984551 6.706573 2 9 0 -2.013901 10.796832 2.824173 3 9 0 2.464205 9.475784 0.054672 4 8 0 1.049261 8.394193 4.507852 5 7 0 1.082891 11.160495 5.095213 6 7 0 2.109125 10.876167 5.923589 7 7 0 2.699912 12.491230 4.453087 8 7 0 -0.529462 7.361489 6.476719 9 7 0 3.814899 4.263613 11.912355 10 6 0 3.051029 11.701011 5.500408 11 6 0 1.453081 12.115821 4.224251 12 6 0 -0.144417 10.404219 5.144750 13 6 0 -0.083993 9.167704 4.205084 14 6 0 -1.387623 8.322167 4.372805 15 6 0 -1.376704 7.099899 3.447590 16 6 0 -1.519712 7.874383 5.800287 17 6 0 -2.201394 7.296826 8.062141 18 6 0 -0.888187 7.035688 7.764750 19 6 0 3.015964 4.735907 11.210896 20 6 0 0.111701 6.450425 8.664228 21 6 0 -0.089893 6.417042 10.052481 22 6 0 0.857208 5.852462 10.892010 23 6 0 2.034411 5.315570 10.349296 24 6 0 2.251708 5.350610 8.964502 25 6 0 1.295022 5.914500 8.134176 26 6 0 0.063127 9.644428 2.769077 27 6 0 1.203935 9.323241 2.033702 28 6 0 1.350974 9.800096 0.739053 29 6 0 0.394705 10.599308 0.128555 30 6 0 -0.748834 10.926075 0.851646 31 6 0 -0.893632 10.448155 2.145099 32 1 0 4.024546 11.737355 5.970468 33 1 0 0.791206 12.502595 3.462567 34 1 0 0.849606 7.941607 5.352550 35 1 0 -2.242407 8.956955 4.125581 36 1 0 -2.739533 7.104568 8.979820 37 1 0 -0.985673 6.851626 10.484768 38 1 0 0.697423 5.831984 11.965092 39 1 0 3.163606 4.934139 8.548907 40 1 0 1.454398 5.936749 7.061485 41 1 0 1.972786 8.705776 2.481421 42 1 0 0.543981 10.955171 -0.885130 43 1 0 -1.529222 11.547654 0.425439 44 1 0 -0.975077 11.057006 4.874433 45 1 0 -0.276063 10.079119 6.177952 46 1 0 -0.498541 6.482913 3.651310 47 1 0 -2.273887 6.495031 3.601595 48 1 0 -1.346522 7.412878 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893391 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621836 4.241510 4.796115 0.000000 5 N 5.414376 3.857460 5.491205 2.828171 0.000000 6 N 5.918662 5.158684 6.044117 3.047592 1.349151 7 N 7.604262 5.267294 5.338027 4.417393 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352090 9 N 9.344814 12.619545 13.022893 8.918358 10.074933 10 C 7.199032 5.799422 5.912025 3.990900 2.080843 11 C 6.558826 3.964835 5.037614 3.754200 1.344717 12 C 4.052422 3.005694 5.794463 2.422955 1.442461 13 C 4.016655 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900312 2.441686 3.831634 15 C 3.744826 3.802891 5.648832 2.946974 5.025207 16 C 1.735255 4.200260 7.172739 2.922365 4.250789 17 C 1.714922 6.302500 9.520254 4.940035 5.875128 18 C 2.541727 6.310526 8.754308 4.025746 5.293922 19 C 8.184068 11.505280 12.133928 7.885542 9.078198 20 C 3.979944 7.583909 9.423987 4.683238 5.988810 21 C 4.700434 8.667918 10.762690 5.995808 6.960623 22 C 6.075046 9.888380 11.539446 6.874210 7.863142 23 C 6.759568 10.151874 11.111768 6.676145 7.916687 24 C 6.290303 9.249887 9.820758 5.529106 7.077592 25 C 4.973005 7.936137 8.906633 4.399944 6.066363 26 C 5.254863 2.375945 3.627894 2.357729 2.957919 27 C 6.423561 3.626400 2.351194 2.647352 3.572535 28 C 7.602523 4.082106 1.346418 4.033787 4.571508 29 C 7.848568 3.620325 2.355970 4.946637 5.045416 30 C 6.926741 2.346904 3.614158 4.797022 4.627962 31 C 5.594083 1.355625 4.073139 3.684588 3.621773 32 H 7.994052 6.873617 6.522730 4.708322 3.122848 33 H 6.728640 3.344518 4.855334 4.247138 2.133505 34 H 4.076665 4.769137 5.747012 0.978883 3.237574 35 H 2.859033 2.265177 6.244493 3.361237 4.105287 36 H 2.451017 7.214662 10.599992 6.001383 6.793500 37 H 4.426876 8.677938 11.294900 6.499538 7.203653 38 H 6.776608 10.749763 12.580020 7.892980 8.702693 39 H 7.115646 9.692798 9.657522 5.724732 7.417876 40 H 4.911218 7.321497 7.914538 3.567102 5.593905 41 H 6.561618 4.514828 2.592975 2.248645 3.694519 42 H 8.887388 4.508521 2.599822 5.991507 6.008084 43 H 7.368717 2.559799 4.514153 5.767061 5.364682 44 H 4.108330 2.313096 6.128541 3.364951 2.072362 45 H 3.472950 3.844870 6.735550 2.717479 2.046571 46 H 4.221824 4.646543 5.538135 2.604294 5.144469 47 H 3.518540 4.379209 6.626845 3.933375 5.938469 48 H 4.646101 3.475037 4.927575 3.338100 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429565 6.390476 0.000000 9 N 9.082998 11.161432 7.616853 0.000000 10 C 1.321603 1.358164 5.710039 9.849439 0.000000 11 C 2.203381 1.322076 5.622078 11.240209 2.086644 12 C 2.430592 3.595027 3.343741 9.959102 3.466848 13 C 3.268314 4.342518 2.936184 9.932446 4.233660 14 C 4.599467 5.839133 2.466941 10.019127 5.691196 15 C 5.704539 6.833467 3.156243 10.327124 6.707392 16 C 4.711090 6.398082 1.304306 8.879927 5.968642 17 C 5.997138 8.001869 2.305017 7.760174 7.317600 18 C 5.207977 7.321510 1.376174 6.856096 6.512289 19 C 8.153573 10.291399 6.471179 1.163359 9.006863 20 C 5.575661 7.805374 2.454857 5.389448 6.798386 21 C 6.462756 8.719631 3.724416 4.831541 7.648992 22 C 7.175661 9.430192 4.867732 3.509057 8.251530 23 C 7.107228 9.311190 5.075045 2.592278 8.082022 24 C 6.308665 8.458263 4.238822 3.509268 7.277806 25 C 5.492503 7.666649 2.858266 4.832168 6.595756 26 C 3.956544 4.229989 4.394267 11.252933 4.540624 27 C 4.285110 4.257643 5.156892 11.401963 4.591688 28 C 5.349032 4.780783 6.511809 12.710871 5.401312 29 C 6.049654 5.253088 7.185871 13.809298 6.093161 30 C 5.821944 5.226274 6.663021 13.695085 6.053964 31 C 4.845279 4.734398 5.331327 12.482712 5.328048 32 H 2.100639 2.150681 6.335889 9.550225 1.081672 33 H 3.230915 2.150446 6.104117 12.182876 3.146765 34 H 3.244089 4.993169 1.871395 8.084036 4.359042 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861121 8.893537 3.349020 7.722134 8.170936 37 H 6.824885 9.042668 4.066023 5.637491 8.040854 38 H 7.996026 10.236490 5.828111 3.490161 9.043068 39 H 6.581179 8.608157 4.881060 3.490927 7.422706 40 H 5.110902 7.163538 2.511482 5.648211 6.181659 41 H 4.071573 4.329647 4.902118 10.586251 4.387291 42 H 6.986742 5.958530 8.262181 14.807142 6.900482 43 H 6.627075 5.915899 7.425731 14.613902 6.837948 44 H 3.262780 3.967376 4.052497 10.891575 4.125059 45 H 2.527668 4.201174 2.745720 9.134520 3.762863 46 H 5.591409 6.853672 2.959018 9.579976 6.576257 47 H 6.617916 7.836972 3.472767 10.541408 7.685210 48 H 6.028825 6.809967 4.157438 11.270759 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324810 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811227 3.913747 2.553569 1.532997 0.000000 16 C 5.413981 2.953174 2.505722 1.501887 2.481020 17 C 7.162912 4.732676 4.781261 3.914684 4.691799 18 C 6.620002 4.331812 4.226516 3.661933 4.345186 19 C 10.281972 8.883462 8.850534 8.888888 9.227833 20 C 7.321845 5.299510 5.225501 4.916066 5.463559 21 C 8.296090 6.323478 6.462060 6.129627 6.763635 22 C 9.167538 7.399510 7.522744 7.323848 7.871839 23 C 9.170471 7.597956 7.554992 7.514545 7.902726 24 C 8.299149 6.772805 6.532823 6.569518 6.830937 25 C 7.332727 5.582672 5.284201 5.209737 5.523348 26 C 3.187050 2.502835 1.520207 2.534757 3.001353 27 C 3.557960 3.558818 2.529397 3.631766 3.688092 28 C 4.185644 4.691623 3.804264 4.784176 4.697601 29 C 4.493851 5.048854 4.347037 5.135730 5.138069 30 C 4.199808 4.366738 3.844403 4.425715 4.666130 31 C 3.551203 3.092112 2.557070 3.118737 3.625004 32 H 3.131285 4.454135 5.157498 6.596030 7.552775 33 H 1.080664 2.847510 3.526869 4.801230 5.821442 34 H 4.365926 2.663780 1.921353 2.471825 3.048573 35 H 4.862592 2.744966 2.170135 1.093037 2.158187 36 H 8.081220 5.685955 5.840079 4.953261 5.697622 37 H 8.535417 6.468726 6.753641 6.299218 7.052405 38 H 9.998913 8.254156 8.482651 8.257800 8.857621 39 H 8.555998 7.242450 6.880317 7.045016 7.164381 40 H 6.799326 5.117458 4.578728 4.582173 4.735852 41 H 3.864707 3.802707 2.723001 3.875156 3.838151 42 H 5.317832 6.094004 5.431359 6.189481 6.109387 43 H 4.862912 5.049458 4.694525 5.099560 5.379515 44 H 2.727595 1.090503 2.193517 2.810902 4.225622 45 H 3.309840 1.091112 2.181691 2.753362 4.188321 46 H 5.988885 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716784 1.403211 22 C 5.971897 4.410146 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942887 3.760032 2.451169 2.424746 25 C 4.148603 3.760444 2.481923 3.717113 1.403004 26 C 3.850543 6.217381 5.715529 10.201821 6.704985 27 C 4.868738 7.214202 6.515733 10.418636 7.308209 28 C 6.129054 8.515474 7.875037 11.750647 8.692784 29 C 6.577139 8.977077 8.523888 12.808933 9.494790 30 C 5.864821 8.201989 7.933822 12.641438 9.044800 31 C 4.514053 6.830264 6.574605 11.406287 7.713078 32 H 6.759461 7.928161 7.032786 8.803386 7.107625 33 H 5.676762 7.563846 7.156550 11.194087 8.009230 34 H 2.412189 4.131129 3.107945 7.020672 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824478 2.746871 2.727981 4.584389 2.163228 38 H 6.862354 5.077590 4.648219 2.673168 3.408995 39 H 6.175226 5.882385 4.631246 2.673440 3.409772 40 H 3.767012 4.026902 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839397 42 H 7.644925 10.048593 9.603846 13.824029 10.567394 43 H 6.510146 8.765876 8.639111 13.541961 9.826088 44 H 3.359006 5.079793 4.953027 9.799768 6.063350 45 H 2.559326 3.872754 3.486416 8.044742 4.415806 46 H 2.756281 4.797666 4.168666 8.517695 5.050030 47 H 2.702895 4.532616 4.420898 9.432842 5.596720 48 H 3.435155 5.726812 5.396809 10.189077 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967899 8.999535 8.949005 7.849208 6.649378 27 C 8.626749 9.520302 9.268237 8.057023 6.988819 28 C 10.013046 10.904594 10.627080 9.395066 8.353971 29 C 10.780097 11.772783 11.621965 10.443719 9.319226 30 C 10.267470 11.363531 11.376712 10.291138 9.073504 31 C 8.911933 10.034654 10.110673 9.076474 7.823891 32 H 7.867475 8.299734 8.023347 7.273081 6.785099 33 H 9.013171 9.971221 10.031247 9.140856 8.092018 34 H 5.029543 5.920321 5.767781 4.661047 3.470591 35 H 6.797986 8.064121 8.383643 7.524490 6.151322 36 H 2.940048 4.261547 5.278874 5.290472 4.290572 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173976 8.951197 8.567424 7.305154 6.340680 42 H 11.858656 12.838877 12.658546 11.460483 10.359551 43 H 11.003398 12.152340 12.248318 11.207783 9.956576 44 H 7.008922 8.164299 8.485000 7.726821 6.498049 45 H 5.334551 6.432051 6.740163 6.042622 4.862013 46 H 6.414540 7.393462 7.255450 6.089007 4.861693 47 H 6.811009 7.960328 8.092221 7.109957 5.798140 48 H 7.817979 8.910328 8.888748 7.764272 6.488129 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506550 5.411277 6.186167 6.971287 7.045969 33 H 3.029876 3.510028 3.877419 3.859450 3.416731 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761922 4.048135 5.009176 5.062401 4.102054 36 H 7.271803 8.289874 9.586885 10.019059 9.199675 37 H 8.272340 9.073245 10.446643 11.099627 10.462039 38 H 9.975157 10.539352 11.924638 12.764115 12.310569 39 H 8.075038 8.096445 9.378539 10.519662 10.509915 40 H 5.840145 6.067097 7.410081 8.421872 8.264969 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739665 3.977912 4.908330 4.960761 4.031271 45 H 3.453177 4.465036 5.683900 6.108660 5.413906 46 H 3.330012 3.685450 4.785984 5.491120 5.257609 47 H 4.009168 4.748927 5.679544 6.002373 5.433430 48 H 2.665078 3.207646 3.966902 4.283431 3.885783 31 32 33 34 35 31 C 0.000000 32 H 6.362701 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986961 4.937414 0.000000 35 H 2.822265 7.099925 4.713169 3.478064 0.000000 36 H 7.829453 8.733366 8.487926 5.171038 5.219397 37 H 9.082597 8.327758 9.187059 5.558414 6.815500 38 H 10.966893 9.048684 10.807348 6.942577 8.936776 39 H 9.374129 7.326207 9.422349 4.961467 8.060635 40 H 7.073675 6.437625 7.516806 2.702904 5.604244 41 H 3.371253 5.057039 4.095683 3.176298 4.531469 42 H 3.392062 7.728218 4.621484 6.934235 6.071577 43 H 2.137780 7.850330 3.939600 6.552772 4.572900 44 H 2.797605 5.163371 2.683812 3.641946 2.564590 45 H 4.096520 4.613896 3.792837 2.552915 3.055812 46 H 4.260036 7.310675 6.159192 2.615245 3.063802 47 H 4.433246 8.530170 6.745736 3.861947 2.517265 48 H 3.079503 7.764846 5.621628 3.716994 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726942 2.462487 0.000000 39 H 6.304244 4.963953 4.307958 0.000000 40 H 4.757401 4.302303 4.962796 2.477709 0.000000 41 H 8.185292 8.731776 9.991259 7.242767 5.377102 42 H 11.087193 12.184149 13.834695 11.494185 9.442569 43 H 9.715107 11.114775 13.068681 11.478325 9.188110 44 H 5.965675 7.011504 8.965241 8.253481 6.074749 45 H 4.771489 5.428528 7.244089 6.627486 4.575408 46 H 5.813907 6.860714 8.424549 6.308445 3.967564 47 H 5.432648 7.011756 8.900360 7.515226 5.116897 48 H 6.732055 8.111574 9.907312 8.017858 5.634463 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957388 4.510140 0.000000 45 H 4.539574 7.164290 6.067817 1.773145 0.000000 46 H 3.523807 6.455015 6.092630 4.758722 4.400694 47 H 4.916952 6.925599 6.014274 4.911073 4.845060 48 H 3.563132 5.188296 4.585995 4.420076 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573013666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028941018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000007 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2410 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000169 -0.000003045 -0.000001858 2 9 -0.000000517 -0.000001611 -0.000000944 3 9 0.000002122 0.000002619 0.000001288 4 8 0.000000628 0.000000763 0.000000293 5 7 -0.000002206 0.000000762 0.000000837 6 7 -0.000002108 0.000001332 0.000001284 7 7 -0.000002863 0.000002157 0.000002004 8 7 0.000000454 -0.000000902 -0.000000660 9 7 0.000000109 0.000002016 0.000001224 10 6 -0.000002708 0.000002387 0.000001861 11 6 -0.000002257 0.000001101 0.000001067 12 6 -0.000001487 -0.000000423 0.000000021 13 6 0.000000197 -0.000000160 -0.000000118 14 6 0.000000755 -0.000001319 -0.000000937 15 6 0.000002297 -0.000001120 -0.000001097 16 6 0.000000299 -0.000001616 -0.000001147 17 6 -0.000000415 -0.000002506 -0.000001597 18 6 -0.000000009 -0.000001395 -0.000000799 19 6 0.000000240 0.000001356 0.000000989 20 6 0.000000036 -0.000000665 -0.000000380 21 6 -0.000000731 -0.000001011 -0.000000591 22 6 -0.000000681 -0.000000341 -0.000000106 23 6 0.000000034 0.000000738 0.000000467 24 6 0.000000802 0.000001104 0.000000476 25 6 0.000000773 0.000000414 0.000000102 26 6 0.000000490 0.000000172 0.000000046 27 6 0.000001235 0.000001240 0.000000533 28 6 0.000001413 0.000001574 0.000000785 29 6 0.000001128 0.000000842 0.000000338 30 6 0.000000496 -0.000000249 -0.000000260 31 6 0.000000101 -0.000000520 -0.000000381 32 1 -0.000003037 0.000003057 0.000002456 33 1 -0.000002327 0.000000687 0.000000835 34 1 0.000000566 0.000000425 0.000000243 35 1 0.000000343 -0.000001977 -0.000001333 36 1 -0.000000653 -0.000003135 -0.000001881 37 1 -0.000001272 -0.000001854 -0.000000968 38 1 -0.000001217 -0.000000645 -0.000000186 39 1 0.000001389 0.000001924 0.000000998 40 1 0.000001321 0.000000706 0.000000216 41 1 0.000001453 0.000001833 0.000000923 42 1 0.000001357 0.000001119 0.000000489 43 1 0.000000142 -0.000000840 -0.000000553 44 1 -0.000001853 -0.000001020 -0.000000354 45 1 -0.000001714 -0.000000603 -0.000000070 46 1 0.000002718 -0.000000444 -0.000000755 47 1 0.000002729 -0.000001951 -0.000001717 48 1 0.000002599 -0.000000976 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000033 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 39 DE= -5.18D-11 DEPred=-1.49D-12 R= 3.48D+01 Trust test= 3.48D+01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00294 0.00323 0.00444 0.00699 Eigenvalues --- 0.00872 0.00962 0.01457 0.01563 0.01653 Eigenvalues --- 0.01808 0.01898 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02224 0.02233 Eigenvalues --- 0.02236 0.02241 0.02254 0.02289 0.02430 Eigenvalues --- 0.02486 0.02553 0.03049 0.03369 0.04681 Eigenvalues --- 0.04782 0.04892 0.05239 0.05465 0.05548 Eigenvalues --- 0.05636 0.06022 0.06148 0.06732 0.07237 Eigenvalues --- 0.07297 0.08459 0.08489 0.09363 0.12674 Eigenvalues --- 0.14904 0.15713 0.15763 0.15913 0.15981 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16012 Eigenvalues --- 0.16016 0.16101 0.16181 0.16842 0.18484 Eigenvalues --- 0.19182 0.20559 0.21265 0.22015 0.22144 Eigenvalues --- 0.22597 0.22950 0.23388 0.23614 0.23974 Eigenvalues --- 0.24210 0.24724 0.24970 0.24988 0.25000 Eigenvalues --- 0.25188 0.25488 0.25819 0.25959 0.26942 Eigenvalues --- 0.27819 0.28720 0.29612 0.30172 0.30480 Eigenvalues --- 0.31731 0.33483 0.34392 0.34455 0.34556 Eigenvalues --- 0.34599 0.34762 0.34883 0.34962 0.35292 Eigenvalues --- 0.35360 0.35390 0.35417 0.35433 0.35454 Eigenvalues --- 0.35658 0.35909 0.35958 0.36539 0.37161 Eigenvalues --- 0.40716 0.41370 0.42121 0.42306 0.42572 Eigenvalues --- 0.42928 0.43789 0.45373 0.46198 0.46445 Eigenvalues --- 0.46734 0.46952 0.47189 0.47308 0.47700 Eigenvalues --- 0.47894 0.48262 0.49579 0.51199 0.52350 Eigenvalues --- 0.52504 0.54180 0.54586 0.56045 0.59431 Eigenvalues --- 0.63932 0.67378 1.25841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.37792828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30135700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.351224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984558 6.706575 2 9 0 -2.013902 10.796822 2.824170 3 9 0 2.464223 9.475801 0.054685 4 8 0 1.049263 8.394190 4.507854 5 7 0 1.082882 11.160500 5.095209 6 7 0 2.109130 10.876169 5.923569 7 7 0 2.699883 12.491258 4.453080 8 7 0 -0.529463 7.361481 6.476717 9 7 0 3.814893 4.263596 11.912352 10 6 0 3.051020 11.701028 5.500386 11 6 0 1.453053 12.115840 4.224254 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083992 9.167699 4.205086 14 6 0 -1.387621 8.322160 4.372803 15 6 0 -1.376696 7.099892 3.447590 16 6 0 -1.519712 7.874378 5.800286 17 6 0 -2.201391 7.296835 8.062145 18 6 0 -0.888187 7.035688 7.764750 19 6 0 3.015959 4.735894 11.210894 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089878 6.417071 10.052484 22 6 0 0.857222 5.852488 10.892013 23 6 0 2.034407 5.315561 10.349295 24 6 0 2.251689 5.350569 8.964498 25 6 0 1.295004 5.914464 8.134172 26 6 0 0.063131 9.644427 2.769080 27 6 0 1.203944 9.323247 2.033709 28 6 0 1.350987 9.800105 0.739062 29 6 0 0.394717 10.599315 0.128562 30 6 0 -0.748827 10.926075 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737375 5.970434 33 1 0 0.791164 12.502617 3.462584 34 1 0 0.849607 7.941601 5.352551 35 1 0 -2.242405 8.956946 4.125577 36 1 0 -2.739527 7.104583 8.979826 37 1 0 -0.985644 6.851683 10.484773 38 1 0 0.697450 5.832034 11.965097 39 1 0 3.163573 4.934071 8.548899 40 1 0 1.454368 5.936689 7.061479 41 1 0 1.972796 8.705784 2.481430 42 1 0 0.543996 10.955181 -0.885121 43 1 0 -1.529216 11.547651 0.425440 44 1 0 -0.975085 11.056994 4.874438 45 1 0 -0.276059 10.079112 6.177955 46 1 0 -0.498534 6.482907 3.651312 47 1 0 -2.273880 6.495022 3.601591 48 1 0 -1.346511 7.412870 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414366 3.857454 5.491193 2.828178 0.000000 6 N 5.918663 5.158678 6.044081 3.047587 1.349151 7 N 7.604252 5.267279 5.338014 4.417410 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352099 9 N 9.344814 12.619546 13.022889 8.918357 10.074949 10 C 7.199031 5.799410 5.911990 3.990906 2.080843 11 C 6.558811 3.964823 5.037616 3.754218 1.344717 12 C 4.052409 3.005696 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985707 5.900316 2.441686 3.831635 15 C 3.744833 3.802890 5.648841 2.946972 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302495 9.520255 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293924 19 C 8.184067 11.505281 12.133925 7.885541 9.078213 20 C 3.979944 7.583908 9.423986 4.683236 5.988816 21 C 4.700435 8.667907 10.762678 5.995795 6.960607 22 C 6.075047 9.888372 11.539434 6.874199 7.863132 23 C 6.759568 10.151873 11.111765 6.676144 7.916699 24 C 6.290301 9.249895 9.820767 5.529116 7.077627 25 C 4.973003 7.936146 8.906644 4.399956 6.066398 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045403 30 C 6.926739 2.346904 3.614158 4.797021 4.627950 31 C 5.594079 1.355625 4.073139 3.684588 3.621765 32 H 7.994056 6.873605 6.522683 4.708325 3.122848 33 H 6.728617 3.344504 4.855359 4.247161 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237585 35 H 2.859032 2.265175 6.244495 3.361237 4.105286 36 H 2.451018 7.214656 10.599992 6.001379 6.793491 37 H 4.426877 8.677919 11.294879 6.499517 7.203617 38 H 6.776610 10.749749 12.580002 7.892965 8.702670 39 H 7.115644 9.692813 9.657540 5.724751 7.417929 40 H 4.911214 7.321514 7.914561 3.567130 5.593963 41 H 6.561619 4.514828 2.592975 2.248644 3.694512 42 H 8.887388 4.508521 2.599822 5.991507 6.008070 43 H 7.368714 2.559799 4.514153 5.767060 5.364670 44 H 4.108309 2.313100 6.128542 3.364951 2.072361 45 H 3.472942 3.844877 6.735545 2.717477 2.046572 46 H 4.221830 4.646543 5.538146 2.604292 5.144471 47 H 3.518553 4.379206 6.626854 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429580 6.390492 0.000000 9 N 9.083021 11.161469 7.616852 0.000000 10 C 1.321603 1.358164 5.710057 9.849477 0.000000 11 C 2.203381 1.322076 5.622089 11.240234 2.086644 12 C 2.430593 3.595027 3.343742 9.959103 3.466849 13 C 3.268308 4.342522 2.936184 9.932446 4.233658 14 C 4.599467 5.839136 2.466940 10.019126 5.691197 15 C 5.704536 6.833471 3.156239 10.327118 6.707392 16 C 4.711097 6.398087 1.304307 8.879927 5.968650 17 C 5.997143 8.001866 2.305017 7.760174 7.317605 18 C 5.207989 7.321519 1.376173 6.856095 6.512303 19 C 8.153596 10.291434 6.471179 1.163359 9.006899 20 C 5.575677 7.805392 2.454857 5.389448 6.798409 21 C 6.462750 8.719623 3.724413 4.831542 7.648989 22 C 7.175660 9.430192 4.867730 3.509057 8.251534 23 C 7.107250 9.311221 5.075044 2.592278 8.082055 24 C 6.308711 8.458321 4.238823 3.509268 7.277866 25 C 5.492549 7.666703 2.858268 4.832168 6.595813 26 C 3.956526 4.229984 4.394267 11.252932 4.540609 27 C 4.285083 4.257638 5.156893 11.401960 4.591665 28 C 5.349000 4.780769 6.511810 12.710868 5.401280 29 C 6.049625 5.253065 7.185872 13.809295 6.093129 30 C 5.821923 5.226252 6.663021 13.695084 6.053937 31 C 4.845264 4.734383 5.331327 12.482712 5.328030 32 H 2.100639 2.150680 6.335910 9.550273 1.081672 33 H 3.230915 2.150446 6.104124 12.182897 3.146765 34 H 3.244095 4.993190 1.871396 8.084035 4.359056 35 H 5.084491 6.084803 3.317761 10.924846 6.118859 36 H 6.861126 8.893530 3.349020 7.722132 8.170939 37 H 6.824859 9.042634 4.066018 5.637493 8.040828 38 H 7.996012 10.236474 5.828108 3.490162 9.043057 39 H 6.581242 8.608241 4.881062 3.490926 7.422790 40 H 5.110971 7.163618 2.511486 5.648211 6.181741 41 H 4.071545 4.329650 4.902119 10.586247 4.387272 42 H 6.986712 5.958504 8.262182 14.807139 6.900446 43 H 6.627056 5.915873 7.425731 14.613901 6.837921 44 H 3.262783 3.967372 4.052492 10.891573 4.125059 45 H 2.527674 4.201175 2.745723 9.134518 3.762867 46 H 5.591405 6.853683 2.959014 9.579967 6.576260 47 H 6.617915 7.836975 3.472764 10.541402 7.685212 48 H 6.028815 6.809967 4.157434 11.270752 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732664 4.781257 3.914684 4.691804 18 C 6.620004 4.331806 4.226513 3.661933 4.345186 19 C 10.281995 8.883463 8.850533 8.888886 9.227827 20 C 7.321854 5.299507 5.225499 4.916065 5.463557 21 C 8.296075 6.323457 6.462047 6.129622 6.763636 22 C 9.167530 7.399493 7.522733 7.323844 7.871839 23 C 9.170490 7.597956 7.554991 7.514543 7.902721 24 C 8.299194 6.772821 6.532831 6.569519 6.830928 25 C 7.332769 5.582690 5.284212 5.209738 5.523339 26 C 3.187051 2.502834 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185643 4.691620 3.804263 4.784179 4.697609 29 C 4.493842 5.048852 4.347037 5.135733 5.138075 30 C 4.199796 4.366737 3.844403 4.425716 4.666134 31 C 3.551194 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157495 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365945 2.663782 1.921354 2.471825 3.048570 35 H 4.862587 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685942 5.840074 4.953262 5.697628 37 H 8.535378 6.468690 6.753619 6.299211 7.052409 38 H 9.998890 8.254131 8.482635 8.257795 8.857623 39 H 8.556064 7.242478 6.880334 7.045019 7.164369 40 H 6.799393 5.117493 4.578751 4.582177 4.735837 41 H 3.864718 3.802703 2.723000 3.875160 3.838157 42 H 5.317822 6.094002 5.431359 6.189484 6.109394 43 H 4.862896 5.049458 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217378 5.715527 10.201819 6.704983 27 C 4.868739 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577140 8.977076 8.523887 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830260 6.574603 11.406286 7.713076 32 H 6.759472 7.928172 7.032806 8.803432 7.107654 33 H 5.676759 7.563829 7.156547 11.194106 8.009234 34 H 2.412189 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593270 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765872 8.639109 13.541960 9.826087 44 H 3.358997 5.079773 4.953015 9.799766 6.063342 45 H 2.559328 3.872743 3.486410 8.044740 4.415802 46 H 2.756281 4.797671 4.168665 8.517687 5.050026 47 H 2.702897 4.532626 4.420901 9.432837 5.596720 48 H 3.435155 5.726817 5.396809 10.189070 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967886 8.999524 8.949004 7.849217 6.649388 27 C 8.626736 9.520291 9.268235 8.057032 6.988830 28 C 10.013033 10.904582 10.627077 9.395075 8.353981 29 C 10.780085 11.772772 11.621963 10.443727 9.319235 30 C 10.267458 11.363521 11.376711 10.291146 9.073513 31 C 8.911921 10.034644 10.110672 9.076483 7.823900 32 H 7.867480 8.299745 8.023389 7.273151 6.785164 33 H 9.013151 9.971209 10.031262 9.140896 8.092055 34 H 5.029532 5.920312 5.767780 4.661055 3.470602 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173964 8.951185 8.567421 7.305163 6.340691 42 H 11.858644 12.838866 12.658544 11.460492 10.359560 43 H 11.003387 12.152330 12.248317 11.207791 9.956585 44 H 7.008897 8.164279 8.484996 7.726833 6.498061 45 H 5.334528 6.432032 6.740160 6.042636 4.862029 46 H 6.414541 7.393460 7.255443 6.088994 4.861681 47 H 6.811018 7.960333 8.092217 7.109944 5.798127 48 H 7.817979 8.910326 8.888742 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506532 5.411248 6.186127 6.971247 7.045938 33 H 3.029890 3.510052 3.877440 3.859460 3.416730 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199672 37 H 8.272319 9.073224 10.446622 11.099606 10.462019 38 H 9.975141 10.539335 11.924620 12.764098 12.310553 39 H 8.075055 8.096463 9.378556 10.519679 10.509931 40 H 5.840167 6.067121 7.410103 8.421893 8.264988 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908331 4.960763 4.031274 45 H 3.453177 4.465033 5.683896 6.108658 5.413908 46 H 3.330016 3.685458 4.785993 5.491127 5.257614 47 H 4.009170 4.748933 5.679551 6.002379 5.433433 48 H 2.665080 3.207651 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362680 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937435 0.000000 35 H 2.822265 7.099925 4.713161 3.478064 0.000000 36 H 7.829449 8.733376 8.487904 5.171035 5.219397 37 H 9.082576 8.327738 9.187014 5.558396 6.815493 38 H 10.966878 9.048680 10.807321 6.942564 8.936772 39 H 9.374145 7.326303 9.422410 4.961483 8.060639 40 H 7.073694 6.437713 7.516867 2.702932 5.604248 41 H 3.371253 5.057011 4.095712 3.176297 4.531471 42 H 3.392062 7.728174 4.621492 6.934235 6.071579 43 H 2.137780 7.850299 3.939590 6.552772 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564585 45 H 4.096523 4.613901 3.792833 2.552915 3.055819 46 H 4.260038 7.310676 6.159208 2.615240 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764837 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757393 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731755 9.991241 7.242786 5.377127 42 H 11.087191 12.184128 13.834677 11.494202 9.442589 43 H 9.715103 11.114754 13.068665 11.478341 9.188127 44 H 5.965654 7.011463 8.965212 8.253505 6.074777 45 H 4.771476 5.428489 7.244061 6.627511 4.575442 46 H 5.813913 6.860718 8.424549 6.308429 3.967545 47 H 5.432661 7.011772 8.900370 7.515206 5.116873 48 H 6.732062 8.111575 9.907312 8.017846 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067820 1.773145 0.000000 46 H 3.523815 6.455023 6.092634 4.758719 4.400694 47 H 4.916959 6.925606 6.014276 4.911069 4.845063 48 H 3.563137 5.188303 4.585999 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574499903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030426973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000018 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1358 251. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000318 -0.000002974 -0.000001883 2 9 -0.000000474 -0.000001610 -0.000000915 3 9 0.000002136 0.000002596 0.000001273 4 8 0.000000638 0.000000704 0.000000465 5 7 -0.000001856 0.000000610 0.000000862 6 7 -0.000002473 0.000001593 0.000001223 7 7 -0.000002660 0.000002227 0.000001740 8 7 0.000000351 -0.000000851 -0.000000635 9 7 0.000000128 0.000002002 0.000001243 10 6 -0.000002737 0.000002186 0.000002048 11 6 -0.000002654 0.000001034 0.000001224 12 6 -0.000001314 -0.000000245 0.000000004 13 6 0.000000011 -0.000000167 -0.000000161 14 6 0.000000792 -0.000001255 -0.000001005 15 6 0.000002278 -0.000001188 -0.000001175 16 6 0.000000547 -0.000001706 -0.000000988 17 6 -0.000000302 -0.000002580 -0.000001511 18 6 0.000000111 -0.000001370 -0.000000991 19 6 0.000000145 0.000001415 0.000000926 20 6 0.000000010 -0.000000655 -0.000000510 21 6 -0.000000675 -0.000001068 -0.000000520 22 6 -0.000000758 -0.000000330 -0.000000093 23 6 0.000000132 0.000000701 0.000000387 24 6 0.000000799 0.000001132 0.000000547 25 6 0.000000742 0.000000458 0.000000146 26 6 0.000000510 0.000000153 -0.000000033 27 6 0.000001089 0.000001251 0.000000671 28 6 0.000001480 0.000001564 0.000000724 29 6 0.000001126 0.000000846 0.000000314 30 6 0.000000384 -0.000000229 -0.000000168 31 6 0.000000210 -0.000000601 -0.000000359 32 1 -0.000002967 0.000003072 0.000002483 33 1 -0.000002284 0.000000717 0.000000815 34 1 0.000000559 0.000000486 0.000000140 35 1 0.000000359 -0.000001997 -0.000001326 36 1 -0.000000756 -0.000003131 -0.000001857 37 1 -0.000001303 -0.000001895 -0.000000945 38 1 -0.000001235 -0.000000673 -0.000000194 39 1 0.000001397 0.000001962 0.000000992 40 1 0.000001356 0.000000717 0.000000247 41 1 0.000001452 0.000001843 0.000000893 42 1 0.000001365 0.000001123 0.000000454 43 1 0.000000152 -0.000000833 -0.000000566 44 1 -0.000001832 -0.000001035 -0.000000302 45 1 -0.000001703 -0.000000651 -0.000000162 46 1 0.000002709 -0.000000432 -0.000000748 47 1 0.000002733 -0.000001934 -0.000001704 48 1 0.000002597 -0.000000981 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000043 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= 6.09D-11 DEPred=-9.35D-12 R=-6.52D+00 Trust test=-6.52D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00200 0.00278 0.00319 0.00429 0.00786 Eigenvalues --- 0.00864 0.00958 0.01431 0.01574 0.01654 Eigenvalues --- 0.01808 0.01897 0.02047 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02233 Eigenvalues --- 0.02235 0.02242 0.02253 0.02290 0.02439 Eigenvalues --- 0.02483 0.02538 0.03049 0.03376 0.04679 Eigenvalues --- 0.04782 0.04886 0.05245 0.05480 0.05553 Eigenvalues --- 0.05635 0.06032 0.06134 0.06748 0.07252 Eigenvalues --- 0.07350 0.08468 0.08502 0.09364 0.12718 Eigenvalues --- 0.15129 0.15723 0.15787 0.15929 0.15984 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16014 Eigenvalues --- 0.16017 0.16108 0.16178 0.16893 0.18510 Eigenvalues --- 0.19285 0.20500 0.21290 0.22018 0.22143 Eigenvalues --- 0.22589 0.22948 0.23385 0.23631 0.23983 Eigenvalues --- 0.24217 0.24719 0.24965 0.24991 0.25008 Eigenvalues --- 0.25181 0.25495 0.25818 0.25944 0.26978 Eigenvalues --- 0.27817 0.28759 0.29615 0.30174 0.30506 Eigenvalues --- 0.31804 0.33494 0.34395 0.34452 0.34573 Eigenvalues --- 0.34597 0.34767 0.34889 0.34966 0.35294 Eigenvalues --- 0.35361 0.35390 0.35414 0.35432 0.35456 Eigenvalues --- 0.35658 0.35910 0.35957 0.36544 0.37208 Eigenvalues --- 0.40821 0.41370 0.42088 0.42302 0.42641 Eigenvalues --- 0.43015 0.43809 0.45373 0.46227 0.46484 Eigenvalues --- 0.46751 0.47037 0.47185 0.47365 0.47708 Eigenvalues --- 0.47931 0.48342 0.49587 0.51491 0.52283 Eigenvalues --- 0.52562 0.54169 0.54615 0.56090 0.59542 Eigenvalues --- 0.64219 0.67466 1.25877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.43263581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00468534D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.680214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995390 7.984547 6.706570 2 9 0 -2.013901 10.796838 2.824176 3 9 0 2.464192 9.475775 0.054661 4 8 0 1.049260 8.394195 4.507849 5 7 0 1.082897 11.160490 5.095216 6 7 0 2.109120 10.876162 5.923605 7 7 0 2.699931 12.491213 4.453098 8 7 0 -0.529461 7.361493 6.476718 9 7 0 3.814902 4.263625 11.912358 10 6 0 3.051033 11.700999 5.500428 11 6 0 1.453100 12.115808 4.224251 12 6 0 -0.144416 10.404221 5.144749 13 6 0 -0.083995 9.167706 4.205082 14 6 0 -1.387624 8.322169 4.372803 15 6 0 -1.376706 7.099901 3.447589 16 6 0 -1.519712 7.874385 5.800286 17 6 0 -2.201395 7.296821 8.062138 18 6 0 -0.888187 7.035688 7.764748 19 6 0 3.015967 4.735917 11.210898 20 6 0 0.111701 6.450427 8.664226 21 6 0 -0.089899 6.417031 10.052478 22 6 0 0.857202 5.852454 10.892009 23 6 0 2.034414 5.315578 10.349297 24 6 0 2.251718 5.350631 8.964504 25 6 0 1.295031 5.914518 8.134177 26 6 0 0.063124 9.644430 2.769074 27 6 0 1.203928 9.323239 2.033696 28 6 0 1.350964 9.800091 0.739045 29 6 0 0.394695 10.599306 0.128550 30 6 0 -0.748841 10.926077 0.851645 31 6 0 -0.893635 10.448158 2.145099 32 1 0 4.024546 11.737341 5.970498 33 1 0 0.791235 12.502579 3.462558 34 1 0 0.849605 7.941610 5.352547 35 1 0 -2.242408 8.956957 4.125581 36 1 0 -2.739535 7.104560 8.979815 37 1 0 -0.985687 6.851603 10.484764 38 1 0 0.697411 5.831965 11.965089 39 1 0 3.163623 4.934172 8.548910 40 1 0 1.454413 5.936776 7.061487 41 1 0 1.972779 8.705772 2.481413 42 1 0 0.543969 10.955167 -0.885135 43 1 0 -1.529228 11.547658 0.425440 44 1 0 -0.975072 11.057012 4.874431 45 1 0 -0.276065 10.079119 6.177949 46 1 0 -0.498543 6.482915 3.651307 47 1 0 -2.273890 6.495034 3.601594 48 1 0 -1.346525 7.412880 2.400682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893392 0.000000 3 F 8.733767 5.428512 0.000000 4 O 4.621837 4.241510 4.796116 0.000000 5 N 5.414378 3.857463 5.491215 2.828165 0.000000 6 N 5.918656 5.158688 6.044143 3.047594 1.349150 7 N 7.604265 5.267306 5.338041 4.417382 2.190420 8 N 2.553787 5.229361 7.394252 2.726771 4.352082 9 N 9.344815 12.619543 13.022900 8.918360 10.074920 10 C 7.199029 5.799430 5.912054 3.990897 2.080843 11 C 6.558833 3.964845 5.037615 3.754186 1.344717 12 C 4.052426 3.005691 5.794466 2.422954 1.442460 13 C 4.016657 2.878457 4.879975 1.405081 2.474906 14 C 2.854009 2.985709 5.900309 2.441686 3.831634 15 C 3.744823 3.802894 5.648826 2.946975 5.025207 16 C 1.735255 4.200260 7.172737 2.922365 4.250786 17 C 1.714922 6.302501 9.520254 4.940037 5.875128 18 C 2.541727 6.310525 8.754308 4.025746 5.293917 19 C 8.184068 11.505279 12.133933 7.885544 9.078186 20 C 3.979944 7.583908 9.423989 4.683239 5.988801 21 C 4.700434 8.667920 10.762697 5.995813 6.960624 22 C 6.075045 9.888382 11.539453 6.874215 7.863141 23 C 6.759569 10.151872 11.111772 6.676146 7.916675 24 C 6.290304 9.249882 9.820757 5.529102 7.077570 25 C 4.973006 7.936132 8.906631 4.399939 6.066342 26 C 5.254864 2.375945 3.627894 2.357730 2.957924 27 C 6.423560 3.626400 2.351194 2.647353 3.572541 28 C 7.602522 4.082106 1.346417 4.033788 4.571517 29 C 7.848566 3.620325 2.355971 4.946638 5.045426 30 C 6.926741 2.346905 3.614158 4.797022 4.627970 31 C 5.594084 1.355625 4.073139 3.684589 3.621779 32 H 7.994045 6.873626 6.522769 4.708321 3.122847 33 H 6.728652 3.344529 4.855316 4.247120 2.133505 34 H 4.076665 4.769136 5.747013 0.978883 3.237566 35 H 2.859033 2.265178 6.244489 3.361236 4.105289 36 H 2.451016 7.214662 10.599992 6.001384 6.793501 37 H 4.426874 8.677944 11.294910 6.499547 7.203663 38 H 6.776607 10.749766 12.580031 7.892988 8.702697 39 H 7.115647 9.692790 9.657517 5.724724 7.417847 40 H 4.911219 7.321490 7.914530 3.567090 5.593874 41 H 6.561617 4.514827 2.592975 2.248646 3.694523 42 H 8.887386 4.508521 2.599822 5.991508 6.008095 43 H 7.368717 2.559800 4.514153 5.767061 5.364691 44 H 4.108340 2.313094 6.128542 3.364951 2.072363 45 H 3.472952 3.844865 6.735554 2.717479 2.046571 46 H 4.221821 4.646545 5.538129 2.604295 5.144466 47 H 3.518535 4.379211 6.626838 3.933375 5.938468 48 H 4.646098 3.475041 4.927567 3.338101 5.216050 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429553 6.390464 0.000000 9 N 9.082979 11.161403 7.616854 0.000000 10 C 1.321603 1.358164 5.710025 9.849410 0.000000 11 C 2.203381 1.322076 5.622069 11.240190 2.086644 12 C 2.430591 3.595027 3.343739 9.959099 3.466848 13 C 3.268317 4.342516 2.936184 9.932447 4.233662 14 C 4.599466 5.839133 2.466941 10.019129 5.691195 15 C 5.704541 6.833466 3.156245 10.327128 6.707393 16 C 4.711082 6.398077 1.304307 8.879928 5.968634 17 C 5.997128 8.001866 2.305017 7.760174 7.317591 18 C 5.207965 7.321499 1.376173 6.856096 6.512274 19 C 8.153554 10.291372 6.471180 1.163359 9.006834 20 C 5.575645 7.805358 2.454857 5.389449 6.798367 21 C 6.462749 8.719626 3.724417 4.831541 7.648982 22 C 7.175652 9.430182 4.867733 3.509057 8.251516 23 C 7.107209 9.311165 5.075046 2.592278 8.081995 24 C 6.308637 8.458226 4.238822 3.509269 7.277768 25 C 5.492475 7.666615 2.858265 4.832168 6.595721 26 C 3.956556 4.229995 4.394267 11.252935 4.540636 27 C 4.285130 4.257651 5.156892 11.401967 4.591707 28 C 5.349055 4.780798 6.511808 12.710876 5.401338 29 C 6.049675 5.253108 7.185870 13.809301 6.093187 30 C 5.821960 5.226294 6.663020 13.695087 6.053985 31 C 4.845290 4.734411 5.331327 12.482713 5.328063 32 H 2.100639 2.150681 6.335873 9.550188 1.081672 33 H 3.230914 2.150446 6.104110 12.182859 3.146765 34 H 3.244085 4.993155 1.871394 8.084039 4.359032 35 H 5.084490 6.084812 3.317761 10.924847 6.118863 36 H 6.861112 8.893536 3.349020 7.722135 8.170928 37 H 6.824886 9.042674 4.066025 5.637491 8.040855 38 H 7.996022 10.236487 5.828112 3.490161 9.043060 39 H 6.581143 8.608109 4.881059 3.490928 7.422659 40 H 5.110866 7.163494 2.511480 5.648211 6.181615 41 H 4.071594 4.329649 4.902117 10.586256 4.387308 42 H 6.986765 5.958552 8.262181 14.807146 6.900511 43 H 6.627089 5.915920 7.425731 14.613903 6.837968 44 H 3.262777 3.967379 4.052499 10.891573 4.125059 45 H 2.527663 4.201173 2.745717 9.134519 3.762859 46 H 5.591410 6.853666 2.959020 9.579980 6.576255 47 H 6.617915 7.836971 3.472768 10.541412 7.685210 48 H 6.028830 6.809969 4.157439 11.270764 6.880037 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324806 1.554218 0.000000 14 C 4.741674 2.544878 1.562854 0.000000 15 C 5.811224 3.913748 2.553569 1.532997 0.000000 16 C 5.413979 2.953174 2.505721 1.501887 2.481021 17 C 7.162915 4.732680 4.781263 3.914684 4.691797 18 C 6.619997 4.331813 4.226517 3.661933 4.345185 19 C 10.281954 8.883460 8.850535 8.888889 9.227837 20 C 7.321835 5.299510 5.225502 4.916066 5.463560 21 C 8.296091 6.323485 6.462065 6.129628 6.763634 22 C 9.167534 7.399515 7.522748 7.323850 7.871840 23 C 9.170454 7.597954 7.554993 7.514546 7.902729 24 C 8.299121 6.772796 6.532819 6.569518 6.830942 25 C 7.332701 5.582663 5.284197 5.209737 5.523353 26 C 3.187050 2.502835 1.520207 2.534756 3.001353 27 C 3.557958 3.558821 2.529398 3.631764 3.688088 28 C 4.185646 4.691626 3.804264 4.784173 4.697597 29 C 4.493859 5.048856 4.347037 5.135728 5.138065 30 C 4.199819 4.366739 3.844403 4.425713 4.666129 31 C 3.551211 3.092112 2.557070 3.118737 3.625005 32 H 3.131285 4.454134 5.157502 6.596030 7.552777 33 H 1.080664 2.847511 3.526861 4.801229 5.821437 34 H 4.365912 2.663777 1.921353 2.471824 3.048573 35 H 4.862598 2.744967 2.170135 1.093037 2.158187 36 H 8.081224 5.685960 5.840081 4.953261 5.697619 37 H 8.535429 6.468740 6.753650 6.299220 7.052403 38 H 9.998916 8.254165 8.482657 8.257802 8.857621 39 H 8.555960 7.242435 6.880310 7.045015 7.164387 40 H 6.799290 5.117441 4.578718 4.582172 4.735859 41 H 3.864699 3.802710 2.723002 3.875154 3.838146 42 H 5.317841 6.094007 5.431360 6.189479 6.109383 43 H 4.862926 5.049458 4.694525 5.099560 5.379515 44 H 2.727600 1.090503 2.193518 2.810906 4.225626 45 H 3.309842 1.091112 2.181690 2.753359 4.188319 46 H 5.988878 4.210987 2.772475 2.166535 1.092402 47 H 6.772832 4.711447 3.507565 2.172246 1.092942 48 H 5.768955 4.233567 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692743 0.000000 20 C 3.590449 2.535608 1.466755 4.226090 0.000000 21 C 4.716925 3.032144 2.500742 3.716785 1.403211 22 C 5.971898 4.410145 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263833 1.428919 2.797171 24 C 5.532206 4.942888 3.760032 2.451170 2.424746 25 C 4.148603 3.760445 2.481923 3.717113 1.403004 26 C 3.850542 6.217382 5.715530 10.201822 6.704986 27 C 4.868737 7.214202 6.515734 10.418640 7.308211 28 C 6.129053 8.515474 7.875037 11.750651 8.692785 29 C 6.577138 8.977077 8.523888 12.808935 9.494791 30 C 5.864820 8.201989 7.933822 12.641439 9.044800 31 C 4.514053 6.830264 6.574605 11.406288 7.713078 32 H 6.759452 7.928147 7.032767 8.803350 7.107600 33 H 5.676762 7.563854 7.156549 11.194072 8.009224 34 H 2.412188 4.131130 3.107945 7.020674 3.706123 35 H 2.121059 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611657 2.942284 37 H 4.824479 2.746868 2.727981 4.584389 2.163229 38 H 6.862355 5.077589 4.648219 2.673168 3.408995 39 H 6.175226 5.882386 4.631246 2.673441 3.409773 40 H 3.767012 4.026904 2.681410 4.593269 2.153018 41 H 4.889133 7.110089 6.236019 9.646341 6.839399 42 H 7.644924 10.048593 9.603846 13.824032 10.567395 43 H 6.510145 8.765876 8.639111 13.541961 9.826088 44 H 3.359011 5.079801 4.953031 9.799767 6.063353 45 H 2.559324 3.872757 3.486415 8.044741 4.415806 46 H 2.756281 4.797664 4.168666 8.517699 5.050031 47 H 2.702895 4.532612 4.420896 9.432846 5.596720 48 H 3.435155 5.726810 5.396809 10.189081 6.502670 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967904 8.999540 8.949007 7.849205 6.649374 27 C 8.626755 9.520309 9.268240 8.057021 6.988816 28 C 10.013052 10.904600 10.627083 9.395064 8.353968 29 C 10.780102 11.772789 11.621967 10.443716 9.319222 30 C 10.267474 11.363535 11.376713 10.291135 9.073501 31 C 8.911937 10.034658 10.110673 9.076471 7.823887 32 H 7.867459 8.299713 8.023313 7.273037 6.785059 33 H 9.013176 9.971221 10.031234 9.140831 8.091995 34 H 5.029548 5.920326 5.767783 4.661044 3.470586 35 H 6.797987 8.064122 8.383644 7.524490 6.151322 36 H 2.940046 4.261546 5.278875 5.290474 4.290574 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144932 1.084694 41 H 8.173983 8.951204 8.567427 7.305153 6.340677 42 H 11.858661 12.838883 12.658549 11.460482 10.359548 43 H 11.003402 12.152344 12.248318 11.207780 9.956573 44 H 7.008931 8.164306 8.484999 7.726814 6.498042 45 H 5.334559 6.432056 6.740161 6.042614 4.862003 46 H 6.414540 7.393462 7.255454 6.089012 4.861698 47 H 6.811006 7.960326 8.092223 7.109964 5.798147 48 H 7.817979 8.910329 8.888751 7.764276 6.488133 26 27 28 29 30 26 C 0.000000 27 C 1.394768 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391877 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506565 5.411302 6.186200 6.971319 7.045994 33 H 3.029865 3.510010 3.877404 3.859443 3.416733 34 H 3.192567 3.612371 4.998971 5.878813 5.632069 35 H 2.761921 4.048133 5.009174 5.062398 4.102052 36 H 7.271805 8.289874 9.586885 10.019059 9.199675 37 H 8.272349 9.073255 10.446652 11.099635 10.462047 38 H 9.975164 10.539361 11.924648 12.764123 12.310576 39 H 8.075031 8.096440 9.378534 10.519656 10.509909 40 H 5.840137 6.067089 7.410073 8.421865 8.264962 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165320 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739665 3.977912 4.908330 4.960760 4.031270 45 H 3.453177 4.465039 5.683903 6.108661 5.413906 46 H 3.330012 3.685446 4.785980 5.491117 5.257608 47 H 4.009167 4.748923 5.679539 6.002369 5.433428 48 H 2.665077 3.207641 3.966896 4.283426 3.885781 31 32 33 34 35 31 C 0.000000 32 H 6.362717 0.000000 33 H 2.965659 4.162889 0.000000 34 H 4.428250 4.986952 4.937399 0.000000 35 H 2.822265 7.099927 4.713176 3.478063 0.000000 36 H 7.829453 8.733352 8.487937 5.171039 5.219397 37 H 9.082604 8.327753 9.187076 5.558422 6.815502 38 H 10.966899 9.048669 10.807356 6.942584 8.936778 39 H 9.374123 7.326152 9.422313 4.961461 8.060633 40 H 7.073668 6.437577 7.516772 2.702893 5.604242 41 H 3.371253 5.057062 4.095661 3.176300 4.531466 42 H 3.392062 7.728254 4.621478 6.934236 6.071574 43 H 2.137781 7.850354 3.939608 6.552772 4.572898 44 H 2.797604 5.163369 2.683820 3.641946 2.564595 45 H 4.096519 4.613891 3.792841 2.552913 3.055809 46 H 4.260036 7.310675 6.159181 2.615246 3.063802 47 H 4.433246 8.530169 6.745734 3.861947 2.517265 48 H 3.079504 7.764853 5.621622 3.716994 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324832 0.000000 38 H 4.726940 2.462487 0.000000 39 H 6.304247 4.963953 4.307959 0.000000 40 H 4.757405 4.302304 4.962797 2.477708 0.000000 41 H 8.185293 8.731786 9.991269 7.242762 5.377092 42 H 11.087192 12.184157 13.834703 11.494180 9.442561 43 H 9.715107 11.114781 13.068687 11.478319 9.188103 44 H 5.965684 7.011520 8.965252 8.253469 6.074737 45 H 4.771492 5.428543 7.244098 6.627472 4.575391 46 H 5.813904 6.860712 8.424548 6.308453 3.967573 47 H 5.432643 7.011749 8.900356 7.515235 5.116909 48 H 6.732052 8.111572 9.907313 8.017863 5.634469 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957387 4.510138 0.000000 45 H 4.539578 7.164292 6.067816 1.773145 0.000000 46 H 3.523802 6.455012 6.092631 4.758726 4.400693 47 H 4.916947 6.925595 6.014274 4.911078 4.845057 48 H 3.563126 5.188291 4.585995 4.420080 4.745783 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326968 0.0737467 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572866981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028794508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000028 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2448 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000169 -0.000003068 -0.000001833 2 9 -0.000000429 -0.000001622 -0.000001037 3 9 0.000002268 0.000002597 0.000001193 4 8 0.000000693 0.000000792 0.000000029 5 7 -0.000002296 0.000001173 0.000000683 6 7 -0.000001804 0.000001250 0.000001356 7 7 -0.000003007 0.000002163 0.000001847 8 7 0.000000223 -0.000000805 -0.000000686 9 7 0.000000039 0.000002051 0.000001157 10 6 -0.000002717 0.000002249 0.000002059 11 6 -0.000002343 0.000000999 0.000001135 12 6 -0.000001554 -0.000000674 -0.000000083 13 6 0.000000204 -0.000000014 -0.000000225 14 6 0.000000763 -0.000001334 -0.000000863 15 6 0.000002301 -0.000000986 -0.000000954 16 6 0.000000374 -0.000001784 -0.000001252 17 6 -0.000000477 -0.000002434 -0.000001701 18 6 0.000000074 -0.000001490 -0.000000657 19 6 0.000000329 0.000001322 0.000001053 20 6 0.000000055 -0.000000653 -0.000000308 21 6 -0.000000724 -0.000000995 -0.000000764 22 6 -0.000000449 -0.000000432 -0.000000178 23 6 -0.000000174 0.000000824 0.000000503 24 6 0.000000751 0.000001107 0.000000512 25 6 0.000000748 0.000000408 0.000000167 26 6 0.000000499 0.000000150 0.000000131 27 6 0.000001363 0.000001220 0.000000470 28 6 0.000001108 0.000001612 0.000001030 29 6 0.000001232 0.000000849 0.000000244 30 6 0.000000591 -0.000000276 -0.000000276 31 6 -0.000000120 -0.000000466 -0.000000290 32 1 -0.000003000 0.000003101 0.000002446 33 1 -0.000002269 0.000000702 0.000000907 34 1 0.000000620 0.000000289 0.000000440 35 1 0.000000319 -0.000001956 -0.000001333 36 1 -0.000000592 -0.000003142 -0.000001856 37 1 -0.000001278 -0.000001834 -0.000000952 38 1 -0.000001201 -0.000000641 -0.000000201 39 1 0.000001378 0.000001909 0.000001022 40 1 0.000001314 0.000000697 0.000000191 41 1 0.000001445 0.000001830 0.000000926 42 1 0.000001334 0.000001115 0.000000528 43 1 0.000000119 -0.000000841 -0.000000552 44 1 -0.000001861 -0.000000994 -0.000000435 45 1 -0.000001711 -0.000000532 0.000000009 46 1 0.000002721 -0.000000453 -0.000000763 47 1 0.000002708 -0.000002002 -0.000001740 48 1 0.000002602 -0.000000979 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000081 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= 1.91D-11 DEPred=-1.68D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00232 0.00296 0.00330 0.00451 0.00681 Eigenvalues --- 0.00875 0.00966 0.01469 0.01565 0.01653 Eigenvalues --- 0.01808 0.01899 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02171 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02224 0.02233 Eigenvalues --- 0.02238 0.02241 0.02260 0.02289 0.02431 Eigenvalues --- 0.02488 0.02562 0.03058 0.03376 0.04684 Eigenvalues --- 0.04787 0.04900 0.05241 0.05461 0.05544 Eigenvalues --- 0.05635 0.06022 0.06144 0.06714 0.07235 Eigenvalues --- 0.07291 0.08448 0.08504 0.09360 0.12672 Eigenvalues --- 0.14753 0.15722 0.15753 0.15913 0.15983 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16016 0.16107 0.16161 0.16836 0.18488 Eigenvalues --- 0.19168 0.20554 0.21228 0.22013 0.22152 Eigenvalues --- 0.22611 0.22949 0.23374 0.23624 0.23973 Eigenvalues --- 0.24224 0.24719 0.24965 0.24982 0.25003 Eigenvalues --- 0.25181 0.25487 0.25821 0.25968 0.26985 Eigenvalues --- 0.27872 0.28734 0.29614 0.30175 0.30483 Eigenvalues --- 0.31746 0.33521 0.34386 0.34449 0.34553 Eigenvalues --- 0.34597 0.34778 0.34882 0.34959 0.35292 Eigenvalues --- 0.35360 0.35390 0.35415 0.35432 0.35454 Eigenvalues --- 0.35658 0.35911 0.35954 0.36565 0.37175 Eigenvalues --- 0.40785 0.41381 0.42025 0.42305 0.42633 Eigenvalues --- 0.42969 0.43758 0.45374 0.46176 0.46438 Eigenvalues --- 0.46731 0.46974 0.47172 0.47314 0.47690 Eigenvalues --- 0.47933 0.48238 0.49573 0.51247 0.52271 Eigenvalues --- 0.52476 0.54155 0.54609 0.56052 0.59451 Eigenvalues --- 0.63891 0.67394 1.25844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.01932834D-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= 2.31936464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91041 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.389853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796820 2.824169 3 9 0 2.464226 9.475805 0.054688 4 8 0 1.049263 8.394189 4.507854 5 7 0 1.082880 11.160500 5.095209 6 7 0 2.109129 10.876170 5.923567 7 7 0 2.699877 12.491263 4.453081 8 7 0 -0.529463 7.361479 6.476716 9 7 0 3.814892 4.263594 11.912351 10 6 0 3.051018 11.701031 5.500385 11 6 0 1.453047 12.115843 4.224256 12 6 0 -0.144421 10.404212 5.144753 13 6 0 -0.083992 9.167698 4.205086 14 6 0 -1.387620 8.322158 4.372802 15 6 0 -1.376694 7.099890 3.447589 16 6 0 -1.519712 7.874377 5.800285 17 6 0 -2.201390 7.296836 8.062145 18 6 0 -0.888186 7.035688 7.764750 19 6 0 3.015958 4.735892 11.210894 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089872 6.417081 10.052484 22 6 0 0.857227 5.852497 10.892014 23 6 0 2.034406 5.315559 10.349294 24 6 0 2.251683 5.350557 8.964496 25 6 0 1.294999 5.914453 8.134171 26 6 0 0.063132 9.644427 2.769080 27 6 0 1.203945 9.323248 2.033710 28 6 0 1.350989 9.800108 0.739064 29 6 0 0.394719 10.599317 0.128563 30 6 0 -0.748826 10.926075 0.851649 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024542 11.737379 5.970431 33 1 0 0.791157 12.502621 3.462588 34 1 0 0.849607 7.941599 5.352551 35 1 0 -2.242405 8.956943 4.125576 36 1 0 -2.739525 7.104585 8.979827 37 1 0 -0.985634 6.851701 10.484773 38 1 0 0.697459 5.832051 11.965099 39 1 0 3.163563 4.934051 8.548897 40 1 0 1.454358 5.936670 7.061476 41 1 0 1.972798 8.705786 2.481432 42 1 0 0.543999 10.955184 -0.885119 43 1 0 -1.529215 11.547652 0.425440 44 1 0 -0.975086 11.056992 4.874439 45 1 0 -0.276059 10.079111 6.177955 46 1 0 -0.498532 6.482906 3.651313 47 1 0 -2.273878 6.495020 3.601589 48 1 0 -1.346507 7.412868 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796113 0.000000 5 N 5.414364 3.857453 5.491191 2.828179 0.000000 6 N 5.918662 5.158677 6.044076 3.047587 1.349150 7 N 7.604249 5.267277 5.338013 4.417413 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352099 9 N 9.344813 12.619546 13.022888 8.918357 10.074950 10 C 7.199030 5.799409 5.911985 3.990908 2.080843 11 C 6.558807 3.964821 5.037617 3.754222 1.344717 12 C 4.052406 3.005697 5.794458 2.422956 1.442461 13 C 4.016649 2.878459 4.879974 1.405081 2.474908 14 C 2.854010 2.985707 5.900317 2.441686 3.831635 15 C 3.744835 3.802891 5.648842 2.946972 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302494 9.520255 4.940031 5.875120 18 C 2.541726 6.310522 8.754307 4.025743 5.293923 19 C 8.184067 11.505281 12.133924 7.885541 9.078214 20 C 3.979944 7.583907 9.423985 4.683236 5.988816 21 C 4.700435 8.667903 10.762674 5.995791 6.960600 22 C 6.075047 9.888369 11.539430 6.874196 7.863126 23 C 6.759567 10.151873 11.111765 6.676143 7.916700 24 C 6.290301 9.249898 9.820770 5.529120 7.077635 25 C 4.973003 7.936149 8.906647 4.399960 6.066407 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626401 2.351194 2.647351 3.572524 28 C 7.602523 4.082106 1.346418 4.033786 4.571494 29 C 7.848567 3.620325 2.355970 4.946636 5.045401 30 C 6.926738 2.346904 3.614158 4.797021 4.627948 31 C 5.594078 1.355625 4.073139 3.684588 3.621763 32 H 7.994055 6.873603 6.522677 4.708326 3.122848 33 H 6.728612 3.344502 4.855365 4.247165 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105286 36 H 2.451018 7.214655 10.599992 6.001378 6.793488 37 H 4.426877 8.677912 11.294872 6.499511 7.203603 38 H 6.776610 10.749744 12.579996 7.892960 8.702660 39 H 7.115643 9.692818 9.657546 5.724757 7.417943 40 H 4.911212 7.321520 7.914568 3.567140 5.593979 41 H 6.561618 4.514828 2.592975 2.248643 3.694511 42 H 8.887388 4.508520 2.599822 5.991506 6.008068 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108304 2.313101 6.128542 3.364951 2.072361 45 H 3.472939 3.844878 6.735544 2.717477 2.046572 46 H 4.221832 4.646544 5.538149 2.604292 5.144472 47 H 3.518556 4.379207 6.626856 3.933373 5.938470 48 H 4.646110 3.475037 4.927585 3.338095 5.216046 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429581 6.390494 0.000000 9 N 9.083024 11.161474 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849482 0.000000 11 C 2.203381 1.322076 5.622090 11.240237 2.086644 12 C 2.430593 3.595027 3.343741 9.959103 3.466849 13 C 3.268307 4.342523 2.936184 9.932445 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704535 6.833473 3.156239 10.327117 6.707392 16 C 4.711098 6.398088 1.304307 8.879927 5.968651 17 C 5.997142 8.001864 2.305017 7.760173 7.317604 18 C 5.207990 7.321519 1.376173 6.856095 6.512304 19 C 8.153599 10.291439 6.471178 1.163359 9.006904 20 C 5.575679 7.805394 2.454857 5.389448 6.798411 21 C 6.462743 8.719616 3.724412 4.831542 7.648983 22 C 7.175654 9.430187 4.867729 3.509057 8.251529 23 C 7.107253 9.311225 5.075044 2.592278 8.082059 24 C 6.308722 8.458334 4.238824 3.509268 7.277879 25 C 5.492560 7.666716 2.858269 4.832167 6.595826 26 C 3.956524 4.229984 4.394267 11.252932 4.540607 27 C 4.285079 4.257638 5.156893 11.401960 4.591662 28 C 5.348996 4.780768 6.511810 12.710868 5.401276 29 C 6.049621 5.253063 7.185872 13.809295 6.093124 30 C 5.821919 5.226249 6.663021 13.695084 6.053934 31 C 4.845262 4.734381 5.331327 12.482712 5.328027 32 H 2.100639 2.150681 6.335912 9.550280 1.081672 33 H 3.230914 2.150446 6.104125 12.182899 3.146765 34 H 3.244097 4.993194 1.871395 8.084035 4.359059 35 H 5.084491 6.084803 3.317761 10.924845 6.118860 36 H 6.861125 8.893527 3.349020 7.722131 8.170938 37 H 6.824845 9.042619 4.066016 5.637493 8.040814 38 H 7.996002 10.236463 5.828106 3.490162 9.043047 39 H 6.581259 8.608262 4.881063 3.490926 7.422811 40 H 5.110990 7.163639 2.511488 5.648211 6.181762 41 H 4.071541 4.329652 4.902119 10.586247 4.387269 42 H 6.986707 5.958501 8.262182 14.807139 6.900441 43 H 6.627053 5.915870 7.425732 14.613901 6.837918 44 H 3.262783 3.967371 4.052491 10.891572 4.125059 45 H 2.527675 4.201174 2.745722 9.134518 3.762867 46 H 5.591404 6.853686 2.959012 9.579965 6.576261 47 H 6.617915 7.836977 3.472765 10.541402 7.685212 48 H 6.028813 6.809967 4.157434 11.270750 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544878 1.562855 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732661 4.781255 3.914684 4.691806 18 C 6.620003 4.331804 4.226512 3.661932 4.345186 19 C 10.281998 8.883463 8.850533 8.888886 9.227826 20 C 7.321855 5.299505 5.225498 4.916064 5.463556 21 C 8.296067 6.323450 6.462043 6.129621 6.763637 22 C 9.167524 7.399487 7.522729 7.323843 7.871839 23 C 9.170492 7.597955 7.554991 7.514543 7.902720 24 C 8.299204 6.772826 6.532835 6.569520 6.830926 25 C 7.332779 5.582695 5.284215 5.209739 5.523337 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558815 2.529397 3.631769 3.688099 28 C 4.185644 4.691619 3.804263 4.784179 4.697610 29 C 4.493842 5.048851 4.347037 5.135733 5.138076 30 C 4.199794 4.366737 3.844403 4.425716 4.666135 31 C 3.551193 3.092113 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157494 6.596033 7.552774 33 H 1.080664 2.847508 3.526882 4.801232 5.821452 34 H 4.365948 2.663782 1.921354 2.471825 3.048568 35 H 4.862587 2.744968 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840073 4.953262 5.697630 37 H 8.535363 6.468677 6.753612 6.299208 7.052410 38 H 9.998880 8.254122 8.482630 8.257793 8.857624 39 H 8.556081 7.242487 6.880340 7.045020 7.164366 40 H 6.799411 5.117504 4.578758 4.582179 4.735834 41 H 3.864721 3.802703 2.723000 3.875160 3.838158 42 H 5.317821 6.094001 5.431359 6.189485 6.109395 43 H 4.862894 5.049458 4.694526 5.099562 5.379520 44 H 2.727588 1.090503 2.193516 2.810897 4.225618 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610126 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716921 3.032149 2.500741 3.716785 1.403210 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532207 4.942883 3.760031 2.451169 2.424745 25 C 4.148605 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715526 10.201819 6.704983 27 C 4.868739 7.214200 6.515732 10.418633 7.308207 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808930 9.494788 30 C 5.864822 8.201986 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759474 7.928172 7.032807 8.803438 7.107657 33 H 5.676758 7.563825 7.156546 11.194108 8.009234 34 H 2.412189 4.131126 3.107942 7.020671 3.706119 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942281 37 H 4.824472 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631246 2.673440 3.409772 40 H 3.767015 4.026895 2.681408 4.593270 2.153017 41 H 4.889136 7.110087 6.236017 9.646333 6.839395 42 H 7.644927 10.048592 9.603845 13.824026 10.567393 43 H 6.510146 8.765872 8.639109 13.541960 9.826087 44 H 3.358995 5.079769 4.953013 9.799765 6.063340 45 H 2.559327 3.872740 3.486408 8.044739 4.415800 46 H 2.756281 4.797671 4.168665 8.517685 5.050025 47 H 2.702898 4.532629 4.420902 9.432837 5.596721 48 H 3.435155 5.726818 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967882 8.999521 8.949004 7.849220 6.649391 27 C 8.626732 9.520287 9.268235 8.057035 6.988834 28 C 10.013029 10.904578 10.627077 9.395078 8.353984 29 C 10.780081 11.772769 11.621963 10.443730 9.319239 30 C 10.267455 11.363518 11.376710 10.291149 9.073517 31 C 8.911917 10.034641 10.110671 9.076486 7.823903 32 H 7.867474 8.299741 8.023395 7.273167 6.785179 33 H 9.013143 9.971202 10.031263 9.140905 8.092064 34 H 5.029528 5.920309 5.767780 4.661058 3.470606 35 H 6.797981 8.064117 8.383643 7.524493 6.151326 36 H 2.940054 4.261550 5.278871 5.290464 4.290564 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877715 3.395877 2.144933 1.084695 41 H 8.173960 8.951181 8.567421 7.305167 6.340695 42 H 11.858640 12.838862 12.658544 11.460495 10.359564 43 H 11.003383 12.152327 12.248316 11.207794 9.956588 44 H 7.008889 8.164272 8.484995 7.726836 6.498065 45 H 5.334520 6.432025 6.740159 6.042641 4.862035 46 H 6.414541 7.393460 7.255442 6.088991 4.861677 47 H 6.811021 7.960336 8.092217 7.109942 5.798124 48 H 7.817979 8.910326 8.888741 7.764261 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506529 5.411244 6.186122 6.971242 7.045934 33 H 3.029893 3.510057 3.877445 3.859463 3.416731 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272312 9.073217 10.446615 11.099599 10.462012 38 H 9.975136 10.539329 11.924614 12.764092 12.310548 39 H 8.075060 8.096469 9.378562 10.519684 10.509937 40 H 5.840174 6.067128 7.410110 8.421900 8.264995 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908331 4.960764 4.031275 45 H 3.453177 4.465032 5.683896 6.108658 5.413908 46 H 3.330017 3.685460 4.785995 5.491129 5.257616 47 H 4.009170 4.748934 5.679552 6.002380 5.433434 48 H 2.665080 3.207652 3.966910 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986977 4.937438 0.000000 35 H 2.822265 7.099925 4.713160 3.478064 0.000000 36 H 7.829448 8.733376 8.487899 5.171034 5.219398 37 H 9.082569 8.327725 9.186999 5.558390 6.815490 38 H 10.966873 9.048670 10.807310 6.942559 8.936771 39 H 9.374151 7.326326 9.422426 4.961489 8.060641 40 H 7.073701 6.437736 7.516883 2.702941 5.604250 41 H 3.371253 5.057008 4.095718 3.176297 4.531471 42 H 3.392062 7.728167 4.621495 6.934235 6.071580 43 H 2.137780 7.850295 3.939589 6.552772 4.572900 44 H 2.797609 5.163372 2.683800 3.641946 2.564585 45 H 4.096523 4.613902 3.792832 2.552915 3.055820 46 H 4.260040 7.310677 6.159212 2.615239 3.063802 47 H 4.433248 8.530172 6.745741 3.861944 2.517264 48 H 3.079506 7.764835 5.621640 3.716988 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726949 2.462489 0.000000 39 H 6.304234 4.963954 4.307959 0.000000 40 H 4.757389 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731748 9.991235 7.242793 5.377136 42 H 11.087191 12.184121 13.834672 11.494208 9.442596 43 H 9.715103 11.114748 13.068660 11.478346 9.188133 44 H 5.965649 7.011450 8.965203 8.253512 6.074786 45 H 4.771473 5.428475 7.244051 6.627519 4.575453 46 H 5.813914 6.860719 8.424550 6.308425 3.967539 47 H 5.432664 7.011777 8.900374 7.515201 5.116866 48 H 6.732063 8.111576 9.907312 8.017843 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957390 4.510144 0.000000 45 H 4.539567 7.164288 6.067820 1.773145 0.000000 46 H 3.523817 6.455026 6.092636 4.758719 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845064 48 H 3.563136 5.188305 4.586000 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574890657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030817702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000034 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 367. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000251 -0.000003008 -0.000001807 2 9 -0.000000473 -0.000001625 -0.000000879 3 9 0.000002147 0.000002591 0.000001274 4 8 0.000000744 0.000000670 0.000000466 5 7 -0.000002193 0.000000522 0.000000928 6 7 -0.000002295 0.000001519 0.000001351 7 7 -0.000002599 0.000002034 0.000001993 8 7 0.000000427 -0.000000863 -0.000000774 9 7 0.000000103 0.000002003 0.000001224 10 6 -0.000002729 0.000002482 0.000001747 11 6 -0.000002388 0.000001139 0.000001142 12 6 -0.000001360 -0.000000291 -0.000000043 13 6 -0.000000055 -0.000000206 -0.000000110 14 6 0.000000869 -0.000001195 -0.000001013 15 6 0.000002225 -0.000001194 -0.000001174 16 6 0.000000437 -0.000001700 -0.000001011 17 6 -0.000000354 -0.000002553 -0.000001570 18 6 -0.000000001 -0.000001383 -0.000000781 19 6 0.000000181 0.000001422 0.000000955 20 6 0.000000023 -0.000000648 -0.000000530 21 6 -0.000000697 -0.000001078 -0.000000489 22 6 -0.000000819 -0.000000305 -0.000000104 23 6 0.000000183 0.000000660 0.000000395 24 6 0.000000811 0.000001129 0.000000549 25 6 0.000000764 0.000000475 0.000000119 26 6 0.000000490 0.000000152 -0.000000038 27 6 0.000001179 0.000001217 0.000000619 28 6 0.000001411 0.000001613 0.000000709 29 6 0.000001155 0.000000828 0.000000324 30 6 0.000000423 -0.000000250 -0.000000163 31 6 0.000000134 -0.000000530 -0.000000431 32 1 -0.000003049 0.000003039 0.000002470 33 1 -0.000002345 0.000000739 0.000000773 34 1 0.000000565 0.000000481 0.000000172 35 1 0.000000351 -0.000001967 -0.000001335 36 1 -0.000000741 -0.000003114 -0.000001893 37 1 -0.000001280 -0.000001904 -0.000000943 38 1 -0.000001233 -0.000000669 -0.000000182 39 1 0.000001398 0.000001956 0.000000985 40 1 0.000001364 0.000000707 0.000000235 41 1 0.000001447 0.000001845 0.000000907 42 1 0.000001361 0.000001120 0.000000467 43 1 0.000000149 -0.000000838 -0.000000553 44 1 -0.000001865 -0.000001010 -0.000000315 45 1 -0.000001695 -0.000000671 -0.000000141 46 1 0.000002733 -0.000000432 -0.000000740 47 1 0.000002749 -0.000001926 -0.000001703 48 1 0.000002601 -0.000000981 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000046 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= -2.55D-11 DEPred=-3.39D-11 R= 7.51D-01 Trust test= 7.51D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00213 0.00281 0.00323 0.00439 0.00762 Eigenvalues --- 0.00864 0.00959 0.01444 0.01575 0.01655 Eigenvalues --- 0.01808 0.01897 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02233 Eigenvalues --- 0.02236 0.02242 0.02256 0.02290 0.02437 Eigenvalues --- 0.02484 0.02543 0.03053 0.03381 0.04680 Eigenvalues --- 0.04782 0.04891 0.05248 0.05481 0.05553 Eigenvalues --- 0.05636 0.06035 0.06145 0.06747 0.07257 Eigenvalues --- 0.07337 0.08460 0.08499 0.09358 0.12732 Eigenvalues --- 0.15162 0.15722 0.15739 0.15918 0.15982 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16017 0.16105 0.16169 0.16934 0.18519 Eigenvalues --- 0.19277 0.20530 0.21257 0.22016 0.22123 Eigenvalues --- 0.22597 0.22948 0.23398 0.23612 0.23981 Eigenvalues --- 0.24224 0.24726 0.24960 0.24985 0.25012 Eigenvalues --- 0.25203 0.25509 0.25817 0.25945 0.26998 Eigenvalues --- 0.27771 0.28802 0.29620 0.30167 0.30509 Eigenvalues --- 0.31786 0.33507 0.34391 0.34456 0.34574 Eigenvalues --- 0.34600 0.34775 0.34893 0.34963 0.35293 Eigenvalues --- 0.35361 0.35389 0.35416 0.35432 0.35454 Eigenvalues --- 0.35658 0.35912 0.35969 0.36560 0.37188 Eigenvalues --- 0.40852 0.41368 0.42073 0.42306 0.42648 Eigenvalues --- 0.43006 0.43826 0.45374 0.46138 0.46511 Eigenvalues --- 0.46759 0.46939 0.47255 0.47317 0.47744 Eigenvalues --- 0.47921 0.48317 0.49546 0.51424 0.52359 Eigenvalues --- 0.52447 0.54143 0.54569 0.56068 0.59390 Eigenvalues --- 0.64102 0.67512 1.25875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.70823611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12908348D-03 Quartic linear search produced a step of -0.25108. Iteration 1 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 -0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 -0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 -0.00000 0.00000 -0.00000 1.84982 R7 2.54952 -0.00000 -0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 -0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 -0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 -0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 -0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 -0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 -0.00000 0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 -0.00000 0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 -0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 -0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 -0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 -0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 -0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.890221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984559 6.706576 2 9 0 -2.013900 10.796823 2.824171 3 9 0 2.464221 9.475797 0.054684 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082883 11.160502 5.095208 6 7 0 2.109132 10.876172 5.923566 7 7 0 2.699884 12.491259 4.453075 8 7 0 -0.529462 7.361483 6.476719 9 7 0 3.814892 4.263594 11.912353 10 6 0 3.051022 11.701030 5.500381 11 6 0 1.453053 12.115841 4.224251 12 6 0 -0.144418 10.404215 5.144753 13 6 0 -0.083991 9.167700 4.205087 14 6 0 -1.387620 8.322162 4.372805 15 6 0 -1.376696 7.099893 3.447591 16 6 0 -1.519711 7.874380 5.800288 17 6 0 -2.201391 7.296834 8.062145 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735892 11.210895 20 6 0 0.111699 6.450421 8.664229 21 6 0 -0.089881 6.417064 10.052484 22 6 0 0.857218 5.852480 10.892013 23 6 0 2.034406 5.315559 10.349296 24 6 0 2.251691 5.350574 8.964499 25 6 0 1.295007 5.914469 8.134174 26 6 0 0.063132 9.644427 2.769080 27 6 0 1.203944 9.323245 2.033709 28 6 0 1.350986 9.800103 0.739061 29 6 0 0.394716 10.599313 0.128561 30 6 0 -0.748827 10.926074 0.851649 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024546 11.737377 5.970428 33 1 0 0.791164 12.502618 3.462582 34 1 0 0.849607 7.941602 5.352553 35 1 0 -2.242404 8.956948 4.125579 36 1 0 -2.739529 7.104580 8.979825 37 1 0 -0.985650 6.851671 10.484773 38 1 0 0.697443 5.832021 11.965097 39 1 0 3.163577 4.934081 8.548901 40 1 0 1.454372 5.936699 7.061480 41 1 0 1.972796 8.705782 2.481430 42 1 0 0.543995 10.955178 -0.885122 43 1 0 -1.529216 11.547651 0.425440 44 1 0 -0.975084 11.056995 4.874439 45 1 0 -0.276057 10.079115 6.177955 46 1 0 -0.498534 6.482909 3.651314 47 1 0 -2.273880 6.495024 3.601593 48 1 0 -1.346511 7.412871 2.400685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796115 0.000000 5 N 5.414369 3.857452 5.491194 2.828178 0.000000 6 N 5.918667 5.158676 6.044081 3.047588 1.349151 7 N 7.604255 5.267276 5.338014 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352100 9 N 9.344814 12.619546 13.022891 8.918358 10.074953 10 C 7.199035 5.799408 5.911989 3.990906 2.080843 11 C 6.558813 3.964820 5.037617 3.754219 1.344717 12 C 4.052412 3.005695 5.794460 2.422956 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744832 3.802890 5.648839 2.946973 5.025208 16 C 1.735255 4.200258 7.172741 2.922365 4.250792 17 C 1.714922 6.302496 9.520255 4.940033 5.875126 18 C 2.541726 6.310523 8.754308 4.025744 5.293928 19 C 8.184068 11.505281 12.133926 7.885542 9.078217 20 C 3.979944 7.583908 9.423987 4.683237 5.988820 21 C 4.700435 8.667909 10.762681 5.995798 6.960616 22 C 6.075047 9.888373 11.539437 6.874202 7.863141 23 C 6.759568 10.151874 11.111766 6.676144 7.916703 24 C 6.290301 9.249893 9.820766 5.529114 7.077626 25 C 4.973004 7.936144 8.906642 4.399954 6.066397 26 C 5.254861 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626400 2.351194 2.647352 3.572526 28 C 7.602524 4.082106 1.346418 4.033787 4.571496 29 C 7.848567 3.620325 2.355970 4.946637 5.045402 30 C 6.926739 2.346904 3.614158 4.797022 4.627949 31 C 5.594080 1.355625 4.073139 3.684588 3.621764 32 H 7.994060 6.873602 6.522682 4.708325 3.122848 33 H 6.728619 3.344501 4.855362 4.247163 2.133505 34 H 4.076664 4.769138 5.747012 0.978883 3.237586 35 H 2.859033 2.265175 6.244495 3.361237 4.105285 36 H 2.451018 7.214657 10.599992 6.001380 6.793496 37 H 4.426877 8.677923 11.294884 6.499522 7.203629 38 H 6.776610 10.749752 12.580006 7.892968 8.702681 39 H 7.115644 9.692810 9.657537 5.724747 7.417925 40 H 4.911214 7.321511 7.914557 3.567125 5.593957 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008070 43 H 7.368714 2.559799 4.514153 5.767060 5.364669 44 H 4.108310 2.313099 6.128544 3.364951 2.072361 45 H 3.472945 3.844876 6.735545 2.717476 2.046572 46 H 4.221829 4.646543 5.538145 2.604292 5.144471 47 H 3.518551 4.379206 6.626853 3.933374 5.938470 48 H 4.646107 3.475037 4.927582 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390494 0.000000 9 N 9.083027 11.161475 7.616853 0.000000 10 C 1.321603 1.358164 5.710059 9.849484 0.000000 11 C 2.203381 1.322076 5.622090 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019126 5.691197 15 C 5.704536 6.833471 3.156239 10.327118 6.707391 16 C 4.711099 6.398088 1.304306 8.879927 5.968651 17 C 5.997149 8.001871 2.305017 7.760174 7.317611 18 C 5.207994 7.321523 1.376173 6.856096 6.512308 19 C 8.153602 10.291441 6.471179 1.163359 9.006906 20 C 5.575683 7.805398 2.454857 5.389448 6.798415 21 C 6.462760 8.719634 3.724413 4.831542 7.649001 22 C 7.175670 9.430203 4.867730 3.509057 8.251546 23 C 7.107256 9.311227 5.075044 2.592278 8.082061 24 C 6.308711 8.458322 4.238823 3.509268 7.277866 25 C 5.492549 7.666703 2.858268 4.832168 6.595813 26 C 3.956526 4.229983 4.394267 11.252933 4.540607 27 C 4.285083 4.257638 5.156893 11.401962 4.591664 28 C 5.349000 4.780768 6.511810 12.710869 5.401279 29 C 6.049624 5.253064 7.185872 13.809297 6.093127 30 C 5.821921 5.226249 6.663021 13.695085 6.053935 31 C 4.845262 4.734381 5.331327 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550281 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993191 1.871396 8.084036 4.359057 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861132 8.893536 3.349020 7.722133 8.170946 37 H 6.824873 9.042648 4.066019 5.637493 8.040844 38 H 7.996025 10.236488 5.828108 3.490162 9.043072 39 H 6.581238 8.608237 4.881062 3.490927 7.422786 40 H 5.110965 7.163612 2.511485 5.648211 6.181734 41 H 4.071546 4.329651 4.902119 10.586249 4.387272 42 H 6.986711 5.958502 8.262182 14.807141 6.900445 43 H 6.627054 5.915870 7.425731 14.613902 6.837919 44 H 3.262782 3.967372 4.052492 10.891575 4.125059 45 H 2.527674 4.201175 2.745723 9.134520 3.762867 46 H 5.591405 6.853683 2.959013 9.579966 6.576259 47 H 6.617916 7.836975 3.472764 10.541401 7.685212 48 H 6.028815 6.809966 4.157434 11.270752 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741676 2.544877 1.562854 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413983 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732667 4.781258 3.914684 4.691803 18 C 6.620008 4.331808 4.226514 3.661933 4.345185 19 C 10.281999 8.883465 8.850534 8.888887 9.227827 20 C 7.321858 5.299509 5.225500 4.916065 5.463556 21 C 8.296084 6.323463 6.462050 6.129623 6.763635 22 C 9.167539 7.399498 7.522736 7.323845 7.871838 23 C 9.170495 7.597958 7.554992 7.514544 7.902720 24 C 8.299194 6.772820 6.532830 6.569519 6.830928 25 C 7.332768 5.582688 5.284210 5.209738 5.523340 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557966 3.558816 2.529397 3.631768 3.688097 28 C 4.185644 4.691620 3.804264 4.784178 4.697607 29 C 4.493842 5.048852 4.347037 5.135732 5.138073 30 C 4.199794 4.366737 3.844403 4.425715 4.666133 31 C 3.551193 3.092112 2.557070 3.118737 3.625005 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663781 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685945 5.840075 4.953262 5.697627 37 H 8.535390 6.468698 6.753624 6.299212 7.052408 38 H 9.998901 8.254138 8.482638 8.257796 8.857621 39 H 8.556061 7.242474 6.880331 7.045018 7.164369 40 H 6.799388 5.117488 4.578747 4.582176 4.735839 41 H 3.864720 3.802704 2.723001 3.875159 3.838156 42 H 5.317821 6.094002 5.431359 6.189483 6.109393 43 H 4.862894 5.049457 4.694525 5.099560 5.379517 44 H 2.727590 1.090503 2.193517 2.810896 4.225618 45 H 3.309839 1.091113 2.181691 2.753366 4.188324 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481922 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201820 6.704984 27 C 4.868739 7.214201 6.515733 10.418635 7.308209 28 C 6.129055 8.515474 7.875037 11.750645 8.692783 29 C 6.577140 8.977076 8.523888 12.808932 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514052 6.830261 6.574603 11.406287 7.713077 32 H 6.759474 7.928178 7.032811 8.803440 7.107661 33 H 5.676760 7.563832 7.156550 11.194110 8.009238 34 H 2.412189 4.131127 3.107943 7.020671 3.706120 35 H 2.121059 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409773 40 H 3.767013 4.026898 2.681408 4.593270 2.153017 41 H 4.889136 7.110089 6.236018 9.646335 6.839396 42 H 7.644926 10.048593 9.603846 13.824028 10.567394 43 H 6.510145 8.765873 8.639110 13.541961 9.826087 44 H 3.358996 5.079775 4.953016 9.799767 6.063343 45 H 2.559329 3.872748 3.486413 8.044742 4.415804 46 H 2.756281 4.797669 4.168664 8.517686 5.050025 47 H 2.702897 4.532623 4.420899 9.432836 5.596719 48 H 3.435155 5.726815 5.396808 10.189070 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967889 8.999527 8.949005 7.849215 6.649386 27 C 8.626739 9.520294 9.268236 8.057031 6.988828 28 C 10.013036 10.904585 10.627079 9.395073 8.353979 29 C 10.780088 11.772775 11.621964 10.443726 9.319234 30 C 10.267461 11.363523 11.376712 10.291144 9.073512 31 C 8.911924 10.034647 10.110672 9.076481 7.823899 32 H 7.867492 8.299759 8.023397 7.273152 6.785164 33 H 9.013159 9.971216 10.031266 9.140896 8.092054 34 H 5.029534 5.920314 5.767780 4.661054 3.470600 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173967 8.951188 8.567422 7.305162 6.340690 42 H 11.858647 12.838869 12.658545 11.460491 10.359559 43 H 11.003390 12.152333 12.248317 11.207789 9.956583 44 H 7.008902 8.164283 8.484997 7.726831 6.498058 45 H 5.334534 6.432037 6.740162 6.042634 4.862027 46 H 6.414539 7.393459 7.255442 6.088994 4.861681 47 H 6.811015 7.960331 8.092216 7.109945 5.798127 48 H 7.817978 8.910326 8.888742 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411246 6.186126 6.971245 7.045935 33 H 3.029890 3.510054 3.877442 3.859461 3.416729 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102054 36 H 7.271801 8.289872 9.586884 10.019058 9.199672 37 H 8.272324 9.073229 10.446627 11.099610 10.462023 38 H 9.975145 10.539339 11.924624 12.764102 12.310557 39 H 8.075051 8.096460 9.378553 10.519676 10.509928 40 H 5.840163 6.067117 7.410099 8.421889 8.264985 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977914 4.908332 4.960764 4.031275 45 H 3.453177 4.465033 5.683896 6.108659 5.413907 46 H 3.330015 3.685456 4.785992 5.491126 5.257613 47 H 4.009169 4.748932 5.679550 6.002378 5.433432 48 H 2.665079 3.207650 3.966907 4.283436 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986975 4.937436 0.000000 35 H 2.822264 7.099924 4.713160 3.478064 0.000000 36 H 7.829449 8.733384 8.487908 5.171036 5.219398 37 H 9.082580 8.327755 9.187026 5.558399 6.815495 38 H 10.966881 9.048696 10.807331 6.942566 8.936774 39 H 9.374142 7.326298 9.422407 4.961480 8.060638 40 H 7.073690 6.437706 7.516862 2.702927 5.604247 41 H 3.371253 5.057011 4.095715 3.176298 4.531470 42 H 3.392062 7.728171 4.621493 6.934236 6.071578 43 H 2.137780 7.850296 3.939588 6.552772 4.572899 44 H 2.797609 5.163372 2.683803 3.641945 2.564584 45 H 4.096523 4.613901 3.792833 2.552914 3.055819 46 H 4.260038 7.310676 6.159208 2.615241 3.063802 47 H 4.433246 8.530171 6.745740 3.861945 2.517265 48 H 3.079504 7.764835 5.621637 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304239 4.963954 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185292 8.731760 9.991245 7.242783 5.377123 42 H 11.087192 12.184133 13.834681 11.494199 9.442585 43 H 9.715104 11.114759 13.068669 11.478338 9.188124 44 H 5.965656 7.011470 8.965218 8.253501 6.074772 45 H 4.771481 5.428498 7.244068 6.627506 4.575436 46 H 5.813911 6.860716 8.424548 6.308430 3.967546 47 H 5.432658 7.011768 8.900367 7.515207 5.116875 48 H 6.732060 8.111575 9.907311 8.017846 5.634452 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957391 4.510143 0.000000 45 H 4.539568 7.164288 6.067820 1.773145 0.000000 46 H 3.523814 6.455022 6.092633 4.758719 4.400694 47 H 4.916958 6.925605 6.014275 4.911068 4.845064 48 H 3.563136 5.188302 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573108831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029035922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3594 3347. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2424 2167. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 -0.000003018 -0.000001904 2 9 -0.000000529 -0.000001602 -0.000000932 3 9 0.000002096 0.000002617 0.000001304 4 8 0.000000653 0.000000759 0.000000354 5 7 -0.000002007 0.000000825 0.000000704 6 7 -0.000002206 0.000001388 0.000001401 7 7 -0.000002996 0.000002150 0.000001823 8 7 0.000000433 -0.000000895 -0.000000641 9 7 0.000000165 0.000001982 0.000001273 10 6 -0.000002706 0.000002272 0.000001982 11 6 -0.000002356 0.000001146 0.000001060 12 6 -0.000001464 -0.000000389 0.000000010 13 6 0.000000091 -0.000000165 -0.000000152 14 6 0.000000771 -0.000001309 -0.000000941 15 6 0.000002294 -0.000001177 -0.000001145 16 6 0.000000350 -0.000001617 -0.000001104 17 6 -0.000000304 -0.000002530 -0.000001553 18 6 0.000000011 -0.000001406 -0.000000845 19 6 0.000000010 0.000001487 0.000000805 20 6 0.000000033 -0.000000649 -0.000000463 21 6 -0.000000668 -0.000001078 -0.000000524 22 6 -0.000000618 -0.000000369 -0.000000131 23 6 0.000000106 0.000000710 0.000000451 24 6 0.000000794 0.000001096 0.000000629 25 6 0.000000782 0.000000439 0.000000157 26 6 0.000000520 0.000000169 0.000000035 27 6 0.000001155 0.000001242 0.000000598 28 6 0.000001473 0.000001569 0.000000717 29 6 0.000001125 0.000000830 0.000000354 30 6 0.000000443 -0.000000239 -0.000000238 31 6 0.000000177 -0.000000543 -0.000000377 32 1 -0.000002982 0.000003057 0.000002489 33 1 -0.000002273 0.000000663 0.000000887 34 1 0.000000551 0.000000457 0.000000188 35 1 0.000000361 -0.000001990 -0.000001317 36 1 -0.000000707 -0.000003125 -0.000001865 37 1 -0.000001304 -0.000001857 -0.000000958 38 1 -0.000001225 -0.000000647 -0.000000220 39 1 0.000001368 0.000001945 0.000000990 40 1 0.000001332 0.000000701 0.000000215 41 1 0.000001457 0.000001833 0.000000913 42 1 0.000001360 0.000001119 0.000000477 43 1 0.000000150 -0.000000837 -0.000000562 44 1 -0.000001815 -0.000001006 -0.000000320 45 1 -0.000001711 -0.000000659 -0.000000094 46 1 0.000002707 -0.000000437 -0.000000755 47 1 0.000002728 -0.000001941 -0.000001707 48 1 0.000002594 -0.000000974 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000022 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= 4.55D-13 DEPred=-7.89D-12 R=-5.76D-02 Trust test=-5.76D-02 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00231 0.00292 0.00338 0.00464 0.00686 Eigenvalues --- 0.00871 0.00962 0.01473 0.01568 0.01654 Eigenvalues --- 0.01808 0.01899 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02171 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02233 Eigenvalues --- 0.02238 0.02241 0.02261 0.02288 0.02433 Eigenvalues --- 0.02487 0.02558 0.03052 0.03382 0.04682 Eigenvalues --- 0.04785 0.04895 0.05245 0.05465 0.05547 Eigenvalues --- 0.05635 0.06029 0.06160 0.06731 0.07241 Eigenvalues --- 0.07303 0.08460 0.08497 0.09355 0.12696 Eigenvalues --- 0.14954 0.15713 0.15739 0.15912 0.15982 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16017 0.16104 0.16160 0.16875 0.18476 Eigenvalues --- 0.19209 0.20580 0.21242 0.22012 0.22146 Eigenvalues --- 0.22629 0.22948 0.23371 0.23651 0.23974 Eigenvalues --- 0.24240 0.24726 0.24959 0.24985 0.25008 Eigenvalues --- 0.25186 0.25486 0.25820 0.25955 0.26962 Eigenvalues --- 0.27855 0.28788 0.29605 0.30165 0.30488 Eigenvalues --- 0.31766 0.33519 0.34386 0.34456 0.34556 Eigenvalues --- 0.34600 0.34778 0.34879 0.34963 0.35294 Eigenvalues --- 0.35361 0.35389 0.35416 0.35431 0.35455 Eigenvalues --- 0.35658 0.35913 0.35956 0.36557 0.37186 Eigenvalues --- 0.40692 0.41386 0.42086 0.42300 0.42706 Eigenvalues --- 0.42949 0.43777 0.45374 0.46169 0.46505 Eigenvalues --- 0.46739 0.46987 0.47214 0.47320 0.47706 Eigenvalues --- 0.47912 0.48293 0.49544 0.51286 0.52288 Eigenvalues --- 0.52539 0.54186 0.54632 0.56060 0.59463 Eigenvalues --- 0.63945 0.67388 1.25825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.72290025D-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= 2.31161555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 -0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03247 D103 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.275764D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984561 6.706576 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464222 9.475800 0.054684 4 8 0 1.049264 8.394191 4.507855 5 7 0 1.082881 11.160501 5.095209 6 7 0 2.109128 10.876173 5.923570 7 7 0 2.699882 12.491260 4.453079 8 7 0 -0.529462 7.361481 6.476718 9 7 0 3.814891 4.263592 11.912352 10 6 0 3.051019 11.701032 5.500387 11 6 0 1.453052 12.115841 4.224253 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322160 4.372803 15 6 0 -1.376695 7.099891 3.447590 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296837 8.062146 18 6 0 -0.888186 7.035689 7.764751 19 6 0 3.015957 4.735890 11.210894 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089877 6.417070 10.052484 22 6 0 0.857222 5.852486 10.892013 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251688 5.350567 8.964498 25 6 0 1.295004 5.914463 8.134172 26 6 0 0.063132 9.644427 2.769079 27 6 0 1.203944 9.323246 2.033709 28 6 0 1.350986 9.800104 0.739061 29 6 0 0.394716 10.599314 0.128561 30 6 0 -0.748828 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024542 11.737380 5.970435 33 1 0 0.791164 12.502617 3.462582 34 1 0 0.849608 7.941602 5.352551 35 1 0 -2.242404 8.956946 4.125577 36 1 0 -2.739526 7.104586 8.979827 37 1 0 -0.985643 6.851682 10.484773 38 1 0 0.697449 5.832032 11.965097 39 1 0 3.163572 4.934068 8.548899 40 1 0 1.454368 5.936688 7.061479 41 1 0 1.972796 8.705784 2.481430 42 1 0 0.543995 10.955179 -0.885122 43 1 0 -1.529217 11.547650 0.425439 44 1 0 -0.975085 11.056994 4.874438 45 1 0 -0.276059 10.079113 6.177954 46 1 0 -0.498532 6.482907 3.651313 47 1 0 -2.273878 6.495022 3.601592 48 1 0 -1.346509 7.412869 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414364 3.857453 5.491194 2.828178 0.000000 6 N 5.918662 5.158677 6.044084 3.047589 1.349151 7 N 7.604250 5.267278 5.338016 4.417410 2.190419 8 N 2.553787 5.229362 7.394255 2.726772 4.352100 9 N 9.344814 12.619547 13.022891 8.918358 10.074953 10 C 7.199029 5.799410 5.911993 3.990907 2.080843 11 C 6.558809 3.964822 5.037617 3.754218 1.344717 12 C 4.052408 3.005695 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985707 5.900316 2.441686 3.831635 15 C 3.744834 3.802891 5.648840 2.946973 5.025208 16 C 1.735255 4.200258 7.172741 2.922365 4.250791 17 C 1.714922 6.302494 9.520255 4.940032 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293925 19 C 8.184067 11.505282 12.133926 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683237 5.988818 21 C 4.700435 8.667907 10.762679 5.995796 6.960609 22 C 6.075047 9.888372 11.539435 6.874200 7.863135 23 C 6.759568 10.151874 11.111766 6.676144 7.916703 24 C 6.290301 9.249895 9.820768 5.529117 7.077630 25 C 4.973003 7.936146 8.906645 4.399957 6.066401 26 C 5.254859 2.375945 3.627894 2.357729 2.957913 27 C 6.423559 3.626401 2.351194 2.647351 3.572526 28 C 7.602523 4.082106 1.346418 4.033786 4.571496 29 C 7.848566 3.620325 2.355970 4.946636 5.045403 30 C 6.926738 2.346904 3.614158 4.797021 4.627950 31 C 5.594078 1.355625 4.073139 3.684588 3.621764 32 H 7.994054 6.873604 6.522687 4.708326 3.122848 33 H 6.728615 3.344503 4.855360 4.247161 2.133505 34 H 4.076663 4.769138 5.747011 0.978883 3.237585 35 H 2.859032 2.265175 6.244495 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001379 6.793490 37 H 4.426877 8.677919 11.294880 6.499518 7.203618 38 H 6.776610 10.749749 12.580003 7.892965 8.702673 39 H 7.115644 9.692813 9.657541 5.724752 7.417932 40 H 4.911214 7.321514 7.914562 3.567131 5.593965 41 H 6.561618 4.514828 2.592975 2.248644 3.694513 42 H 8.887387 4.508521 2.599822 5.991507 6.008070 43 H 7.368713 2.559799 4.514153 5.767060 5.364670 44 H 4.108306 2.313099 6.128543 3.364951 2.072361 45 H 3.472940 3.844876 6.735545 2.717477 2.046572 46 H 4.221831 4.646543 5.538146 2.604293 5.144472 47 H 3.518554 4.379207 6.626854 3.933374 5.938470 48 H 4.646109 3.475037 4.927583 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429581 6.390493 0.000000 9 N 9.083026 11.161474 7.616852 0.000000 10 C 1.321603 1.358164 5.710058 9.849483 0.000000 11 C 2.203381 1.322076 5.622090 11.240238 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268308 4.342522 2.936185 9.932447 4.233658 14 C 4.599468 5.839135 2.466940 10.019126 5.691198 15 C 5.704537 6.833472 3.156239 10.327117 6.707393 16 C 4.711098 6.398087 1.304307 8.879927 5.968650 17 C 5.997142 8.001865 2.305017 7.760174 7.317604 18 C 5.207990 7.321520 1.376173 6.856095 6.512304 19 C 8.153601 10.291439 6.471179 1.163359 9.006904 20 C 5.575680 7.805394 2.454857 5.389448 6.798411 21 C 6.462752 8.719625 3.724413 4.831541 7.648992 22 C 7.175663 9.430195 4.867730 3.509057 8.251538 23 C 7.107254 9.311225 5.075044 2.592278 8.082059 24 C 6.308715 8.458325 4.238823 3.509268 7.277870 25 C 5.492552 7.666706 2.858268 4.832168 6.595817 26 C 3.956528 4.229984 4.394268 11.252933 4.540610 27 C 4.285085 4.257639 5.156893 11.401962 4.591667 28 C 5.349003 4.780770 6.511810 12.710870 5.401283 29 C 6.049627 5.253066 7.185872 13.809297 6.093130 30 C 5.821923 5.226252 6.663021 13.695085 6.053938 31 C 4.845264 4.734383 5.331328 12.482713 5.328030 32 H 2.100639 2.150681 6.335911 9.550280 1.081672 33 H 3.230915 2.150446 6.104125 12.182901 3.146765 34 H 3.244097 4.993190 1.871396 8.084036 4.359057 35 H 5.084491 6.084803 3.317761 10.924846 6.118859 36 H 6.861124 8.893529 3.349020 7.722133 8.170938 37 H 6.824860 9.042635 4.066018 5.637492 8.040829 38 H 7.996015 10.236477 5.828108 3.490162 9.043060 39 H 6.581247 8.608246 4.881062 3.490927 7.422795 40 H 5.110975 7.163621 2.511486 5.648211 6.181744 41 H 4.071548 4.329652 4.902119 10.586249 4.387275 42 H 6.986713 5.958505 8.262182 14.807141 6.900448 43 H 6.627056 5.915873 7.425731 14.613902 6.837922 44 H 3.262782 3.967372 4.052493 10.891576 4.125059 45 H 2.527674 4.201174 2.745723 9.134521 3.762867 46 H 5.591406 6.853684 2.959013 9.579965 6.576261 47 H 6.617916 7.836976 3.472763 10.541400 7.685212 48 H 6.028817 6.809967 4.157434 11.270751 6.880026 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162901 4.732663 4.781256 3.914684 4.691804 18 C 6.620005 4.331806 4.226513 3.661933 4.345186 19 C 10.281999 8.883465 8.850535 8.888887 9.227826 20 C 7.321856 5.299508 5.225500 4.916065 5.463556 21 C 8.296077 6.323458 6.462048 6.129623 6.763635 22 C 9.167533 7.399495 7.522734 7.323845 7.871838 23 C 9.170493 7.597958 7.554992 7.514543 7.902720 24 C 8.299197 6.772824 6.532832 6.569519 6.830927 25 C 7.332772 5.582691 5.284212 5.209738 5.523339 26 C 3.187051 2.502834 1.520207 2.534758 3.001356 27 C 3.557966 3.558816 2.529397 3.631768 3.688098 28 C 4.185644 4.691620 3.804263 4.784178 4.697608 29 C 4.493843 5.048852 4.347037 5.135732 5.138074 30 C 4.199796 4.366737 3.844403 4.425716 4.666134 31 C 3.551194 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157495 6.596033 7.552775 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365945 2.663782 1.921354 2.471825 3.048570 35 H 4.862587 2.744967 2.170135 1.093037 2.158187 36 H 8.081204 5.685941 5.840073 4.953262 5.697629 37 H 8.535380 6.468691 6.753620 6.299211 7.052409 38 H 9.998893 8.254132 8.482636 8.257795 8.857622 39 H 8.556068 7.242480 6.880335 7.045018 7.164368 40 H 6.799396 5.117495 4.578751 4.582177 4.735836 41 H 3.864720 3.802704 2.723001 3.875159 3.838157 42 H 5.317822 6.094002 5.431359 6.189483 6.109394 43 H 4.862895 5.049457 4.694525 5.099561 5.379518 44 H 2.727590 1.090503 2.193517 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753365 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205620 4.263832 1.428919 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418635 7.308208 28 C 6.129055 8.515473 7.875036 11.750646 8.692783 29 C 6.577140 8.977075 8.523887 12.808932 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044798 31 C 4.514052 6.830259 6.574603 11.406288 7.713077 32 H 6.759472 7.928171 7.032806 8.803438 7.107656 33 H 5.676759 7.563828 7.156548 11.194109 8.009236 34 H 2.412189 4.131126 3.107943 7.020672 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646335 6.839396 42 H 7.644926 10.048592 9.603845 13.824028 10.567394 43 H 6.510145 8.765872 8.639109 13.541961 9.826087 44 H 3.358996 5.079772 4.953015 9.799768 6.063343 45 H 2.559327 3.872742 3.486410 8.044743 4.415803 46 H 2.756281 4.797671 4.168665 8.517685 5.050025 47 H 2.702897 4.532626 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949005 7.849218 6.649388 27 C 8.626737 9.520292 9.268236 8.057033 6.988831 28 C 10.013034 10.904583 10.627079 9.395076 8.353982 29 C 10.780085 11.772773 11.621964 10.443728 9.319236 30 C 10.267459 11.363522 11.376712 10.291147 9.073514 31 C 8.911921 10.034645 10.110672 9.076484 7.823901 32 H 7.867482 8.299749 8.023394 7.273157 6.785168 33 H 9.013153 9.971211 10.031265 9.140898 8.092057 34 H 5.029532 5.920312 5.767781 4.661056 3.470603 35 H 6.797982 8.064119 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290467 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567422 7.305165 6.340692 42 H 11.858645 12.838867 12.658545 11.460493 10.359561 43 H 11.003387 12.152331 12.248317 11.207792 9.956585 44 H 7.008898 8.164280 8.484998 7.726834 6.498062 45 H 5.334529 6.432033 6.740162 6.042638 4.862031 46 H 6.414540 7.393459 7.255442 6.088993 4.861679 47 H 6.811016 7.960332 8.092215 7.109943 5.798125 48 H 7.817978 8.910326 8.888741 7.764262 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506533 5.411250 6.186130 6.971250 7.045939 33 H 3.029889 3.510052 3.877440 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102054 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272320 9.073225 10.446623 11.099606 10.462019 38 H 9.975142 10.539336 11.924621 12.764099 12.310554 39 H 8.075056 8.096464 9.378557 10.519680 10.509932 40 H 5.840167 6.067121 7.410104 8.421893 8.264989 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960764 4.031274 45 H 3.453177 4.465033 5.683896 6.108658 5.413907 46 H 3.330016 3.685458 4.785993 5.491127 5.257614 47 H 4.009170 4.748932 5.679551 6.002379 5.433433 48 H 2.665080 3.207651 3.966909 4.283437 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362680 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986975 4.937435 0.000000 35 H 2.822265 7.099925 4.713160 3.478064 0.000000 36 H 7.829448 8.733375 8.487903 5.171035 5.219397 37 H 9.082576 8.327740 9.187016 5.558396 6.815494 38 H 10.966879 9.048683 10.807324 6.942564 8.936772 39 H 9.374146 7.326309 9.422413 4.961484 8.060639 40 H 7.073695 6.437717 7.516869 2.702933 5.604248 41 H 3.371253 5.057015 4.095712 3.176298 4.531470 42 H 3.392062 7.728176 4.621492 6.934235 6.071579 43 H 2.137780 7.850300 3.939589 6.552772 4.572899 44 H 2.797609 5.163371 2.683803 3.641946 2.564585 45 H 4.096523 4.613901 3.792833 2.552914 3.055818 46 H 4.260039 7.310678 6.159208 2.615240 3.063802 47 H 4.433247 8.530172 6.745740 3.861945 2.517264 48 H 3.079505 7.764838 5.621637 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757393 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731756 9.991242 7.242787 5.377128 42 H 11.087191 12.184129 13.834678 11.494203 9.442589 43 H 9.715102 11.114755 13.068666 11.478342 9.188128 44 H 5.965652 7.011464 8.965214 8.253507 6.074778 45 H 4.771475 5.428490 7.244062 6.627513 4.575443 46 H 5.813914 6.860717 8.424548 6.308427 3.967543 47 H 5.432661 7.011771 8.900369 7.515204 5.116871 48 H 6.732062 8.111575 9.907311 8.017845 5.634450 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067820 1.773145 0.000000 46 H 3.523815 6.455023 6.092634 4.758719 4.400694 47 H 4.916958 6.925606 6.014276 4.911068 4.845063 48 H 3.563136 5.188303 4.585999 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573684184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029611296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000002 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2789 2670. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 2 cycles NFock= 2 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 -0.000000204 -0.000003012 -0.000001887 2 9 -0.000000503 -0.000001599 -0.000000921 3 9 0.000002126 0.000002604 0.000001284 4 8 0.000000634 0.000000742 0.000000403 5 7 -0.000002083 0.000000781 0.000000727 6 7 -0.000002215 0.000001409 0.000001383 7 7 -0.000002893 0.000002203 0.000001779 8 7 0.000000421 -0.000000883 -0.000000666 9 7 0.000000150 0.000001994 0.000001261 10 6 -0.000002715 0.000002269 0.000001957 11 6 -0.000002338 0.000001098 0.000001173 12 6 -0.000001463 -0.000000392 -0.000000002 13 6 0.000000094 -0.000000150 -0.000000148 14 6 0.000000774 -0.000001303 -0.000000941 15 6 0.000002286 -0.000001146 -0.000001140 16 6 0.000000358 -0.000001611 -0.000001127 17 6 -0.000000317 -0.000002560 -0.000001564 18 6 0.000000023 -0.000001402 -0.000000768 19 6 0.000000139 0.000001412 0.000000907 20 6 0.000000003 -0.000000645 -0.000000481 21 6 -0.000000679 -0.000001051 -0.000000554 22 6 -0.000000701 -0.000000355 -0.000000103 23 6 0.000000073 0.000000726 0.000000436 24 6 0.000000813 0.000001119 0.000000542 25 6 0.000000745 0.000000438 0.000000142 26 6 0.000000512 0.000000156 0.000000005 27 6 0.000001165 0.000001250 0.000000587 28 6 0.000001422 0.000001584 0.000000745 29 6 0.000001144 0.000000827 0.000000334 30 6 0.000000449 -0.000000235 -0.000000220 31 6 0.000000161 -0.000000573 -0.000000388 32 1 -0.000003000 0.000003061 0.000002467 33 1 -0.000002272 0.000000678 0.000000872 34 1 0.000000556 0.000000455 0.000000179 35 1 0.000000359 -0.000001995 -0.000001332 36 1 -0.000000708 -0.000003136 -0.000001873 37 1 -0.000001295 -0.000001880 -0.000000957 38 1 -0.000001229 -0.000000664 -0.000000205 39 1 0.000001393 0.000001954 0.000000995 40 1 0.000001346 0.000000722 0.000000219 41 1 0.000001450 0.000001838 0.000000907 42 1 0.000001357 0.000001120 0.000000476 43 1 0.000000145 -0.000000835 -0.000000557 44 1 -0.000001841 -0.000001032 -0.000000311 45 1 -0.000001693 -0.000000625 -0.000000105 46 1 0.000002719 -0.000000440 -0.000000751 47 1 0.000002735 -0.000001939 -0.000001709 48 1 0.000002598 -0.000000976 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000021 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 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00229 0.00290 0.00326 0.00437 0.00737 Eigenvalues --- 0.00867 0.00959 0.01453 0.01572 0.01654 Eigenvalues --- 0.01808 0.01898 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02237 0.02241 0.02258 0.02290 0.02433 Eigenvalues --- 0.02486 0.02552 0.03049 0.03383 0.04681 Eigenvalues --- 0.04781 0.04889 0.05245 0.05474 0.05553 Eigenvalues --- 0.05635 0.06028 0.06143 0.06746 0.07254 Eigenvalues --- 0.07335 0.08464 0.08492 0.09361 0.12722 Eigenvalues --- 0.15149 0.15689 0.15743 0.15915 0.15981 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16017 0.16100 0.16162 0.16931 0.18499 Eigenvalues --- 0.19209 0.20514 0.21255 0.22011 0.22114 Eigenvalues --- 0.22586 0.22943 0.23382 0.23641 0.23982 Eigenvalues --- 0.24222 0.24719 0.24953 0.24979 0.25011 Eigenvalues --- 0.25188 0.25484 0.25818 0.25958 0.26941 Eigenvalues --- 0.27876 0.28796 0.29610 0.30169 0.30489 Eigenvalues --- 0.31782 0.33514 0.34385 0.34453 0.34557 Eigenvalues --- 0.34602 0.34778 0.34884 0.34965 0.35294 Eigenvalues --- 0.35360 0.35390 0.35417 0.35431 0.35455 Eigenvalues --- 0.35658 0.35913 0.35956 0.36562 0.37207 Eigenvalues --- 0.40799 0.41395 0.42145 0.42303 0.42657 Eigenvalues --- 0.42959 0.43811 0.45374 0.46155 0.46520 Eigenvalues --- 0.46746 0.46997 0.47199 0.47358 0.47722 Eigenvalues --- 0.47920 0.48346 0.49569 0.51117 0.52250 Eigenvalues --- 0.52664 0.54252 0.54645 0.56045 0.59460 Eigenvalues --- 0.63910 0.67390 1.25779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.15133887D-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= 2.28758930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 -0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 -0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 0.00000 0.00000 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0.00009 D121 3.13077 -0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.531912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706575 2 9 0 -2.013899 10.796828 2.824174 3 9 0 2.464214 9.475792 0.054678 4 8 0 1.049264 8.394191 4.507854 5 7 0 1.082886 11.160500 5.095208 6 7 0 2.109133 10.876172 5.923569 7 7 0 2.699890 12.491252 4.453074 8 7 0 -0.529462 7.361484 6.476719 9 7 0 3.814892 4.263598 11.912356 10 6 0 3.051026 11.701027 5.500384 11 6 0 1.453060 12.115836 4.224249 12 6 0 -0.144416 10.404216 5.144753 13 6 0 -0.083991 9.167701 4.205086 14 6 0 -1.387620 8.322163 4.372805 15 6 0 -1.376698 7.099895 3.447591 16 6 0 -1.519711 7.874381 5.800288 17 6 0 -2.201392 7.296832 8.062144 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735895 11.210897 20 6 0 0.111699 6.450422 8.664229 21 6 0 -0.089888 6.417052 10.052483 22 6 0 0.857211 5.852470 10.892013 23 6 0 2.034406 5.315562 10.349297 24 6 0 2.251697 5.350588 8.964502 25 6 0 1.295013 5.914482 8.134176 26 6 0 0.063131 9.644427 2.769079 27 6 0 1.203940 9.323243 2.033706 28 6 0 1.350981 9.800100 0.739058 29 6 0 0.394712 10.599312 0.128559 30 6 0 -0.748830 10.926076 0.851649 31 6 0 -0.893629 10.448153 2.145101 32 1 0 4.024549 11.737374 5.970432 33 1 0 0.791173 12.502612 3.462577 34 1 0 0.849608 7.941603 5.352551 35 1 0 -2.242404 8.956950 4.125580 36 1 0 -2.739530 7.104578 8.979824 37 1 0 -0.985662 6.851649 10.484771 38 1 0 0.697432 5.832002 11.965096 39 1 0 3.163589 4.934105 8.548905 40 1 0 1.454384 5.936720 7.061484 41 1 0 1.972792 8.705779 2.481425 42 1 0 0.543989 10.955176 -0.885124 43 1 0 -1.529218 11.547654 0.425442 44 1 0 -0.975081 11.056997 4.874441 45 1 0 -0.276053 10.079114 6.177955 46 1 0 -0.498535 6.482910 3.651313 47 1 0 -2.273881 6.495026 3.601594 48 1 0 -1.346514 7.412873 2.400685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621835 4.241511 4.796115 0.000000 5 N 5.414371 3.857452 5.491197 2.828177 0.000000 6 N 5.918668 5.158676 6.044090 3.047589 1.349151 7 N 7.604257 5.267277 5.338017 4.417406 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352099 9 N 9.344814 12.619546 13.022895 8.918360 10.074950 10 C 7.199036 5.799408 5.911998 3.990906 2.080843 11 C 6.558816 3.964820 5.037617 3.754214 1.344717 12 C 4.052414 3.005694 5.794461 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474908 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744830 3.802892 5.648836 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250792 17 C 1.714922 6.302496 9.520255 4.940035 5.875128 18 C 2.541727 6.310524 8.754309 4.025746 5.293928 19 C 8.184068 11.505281 12.133930 7.885544 9.078214 20 C 3.979944 7.583908 9.423988 4.683238 5.988819 21 C 4.700435 8.667913 10.762687 5.995803 6.960624 22 C 6.075046 9.888376 11.539443 6.874207 7.863147 23 C 6.759568 10.151874 11.111770 6.676146 7.916701 24 C 6.290302 9.249890 9.820765 5.529112 7.077615 25 C 4.973004 7.936141 8.906640 4.399950 6.066386 26 C 5.254861 2.375945 3.627894 2.357729 2.957914 27 C 6.423560 3.626400 2.351194 2.647352 3.572529 28 C 7.602523 4.082106 1.346418 4.033787 4.571499 29 C 7.848566 3.620325 2.355970 4.946637 5.045405 30 C 6.926738 2.346904 3.614158 4.797022 4.627951 31 C 5.594080 1.355625 4.073139 3.684588 3.621765 32 H 7.994061 6.873603 6.522694 4.708325 3.122848 33 H 6.728622 3.344501 4.855356 4.247156 2.133505 34 H 4.076665 4.769138 5.747012 0.978883 3.237583 35 H 2.859032 2.265176 6.244493 3.361237 4.105286 36 H 2.451017 7.214657 10.599992 6.001382 6.793498 37 H 4.426876 8.677929 11.294893 6.499531 7.203644 38 H 6.776609 10.749757 12.580014 7.892975 8.702691 39 H 7.115645 9.692805 9.657533 5.724741 7.417908 40 H 4.911216 7.321505 7.914550 3.567115 5.593937 41 H 6.561618 4.514828 2.592974 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008073 43 H 7.368714 2.559799 4.514153 5.767061 5.364671 44 H 4.108312 2.313099 6.128546 3.364951 2.072361 45 H 3.472948 3.844876 6.735546 2.717475 2.046572 46 H 4.221828 4.646544 5.538141 2.604292 5.144471 47 H 3.518548 4.379209 6.626849 3.933374 5.938470 48 H 4.646105 3.475039 4.927578 3.338098 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429581 6.390491 0.000000 9 N 9.083023 11.161470 7.616853 0.000000 10 C 1.321603 1.358164 5.710057 9.849478 0.000000 11 C 2.203381 1.322076 5.622088 11.240235 2.086644 12 C 2.430593 3.595027 3.343742 9.959104 3.466849 13 C 3.268310 4.342520 2.936185 9.932448 4.233658 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704538 6.833469 3.156241 10.327120 6.707392 16 C 4.711099 6.398087 1.304306 8.879927 5.968650 17 C 5.997149 8.001872 2.305017 7.760174 7.317611 18 C 5.207993 7.321522 1.376174 6.856096 6.512307 19 C 8.153598 10.291435 6.471179 1.163359 9.006900 20 C 5.575681 7.805395 2.454857 5.389449 6.798412 21 C 6.462768 8.719642 3.724415 4.831541 7.649008 22 C 7.175676 9.430209 4.867731 3.509057 8.251552 23 C 7.107252 9.311222 5.075045 2.592278 8.082057 24 C 6.308698 8.458306 4.238822 3.509268 7.277851 25 C 5.492535 7.666688 2.858267 4.832168 6.595797 26 C 3.956530 4.229983 4.394268 11.252935 4.540610 27 C 4.285090 4.257639 5.156893 11.401965 4.591670 28 C 5.349008 4.780771 6.511810 12.710873 5.401287 29 C 6.049631 5.253067 7.185872 13.809299 6.093133 30 C 5.821926 5.226252 6.663021 13.695086 6.053940 31 C 4.845266 4.734382 5.331328 12.482714 5.328031 32 H 2.100639 2.150681 6.335909 9.550274 1.081672 33 H 3.230915 2.150446 6.104123 12.182897 3.146765 34 H 3.244096 4.993187 1.871397 8.084038 4.359055 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861133 8.893538 3.349020 7.722134 8.170947 37 H 6.824888 9.042665 4.066021 5.637492 8.040860 38 H 7.996036 10.236500 5.828109 3.490162 9.043083 39 H 6.581218 8.608213 4.881061 3.490927 7.422761 40 H 5.110942 7.163587 2.511483 5.648211 6.181709 41 H 4.071554 4.329651 4.902119 10.586253 4.387278 42 H 6.986718 5.958506 8.262182 14.807144 6.900452 43 H 6.627057 5.915873 7.425731 14.613903 6.837923 44 H 3.262782 3.967374 4.052491 10.891572 4.125059 45 H 2.527672 4.201175 2.745721 9.134517 3.762866 46 H 5.591407 6.853679 2.959015 9.579970 6.576259 47 H 6.617916 7.836973 3.472764 10.541403 7.685211 48 H 6.028818 6.809965 4.157436 11.270755 6.880025 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324814 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811230 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953172 2.505721 1.501887 2.481021 17 C 7.162908 4.732669 4.781259 3.914684 4.691802 18 C 6.620008 4.331809 4.226515 3.661933 4.345185 19 C 10.281996 8.883464 8.850535 8.888888 9.227829 20 C 7.321857 5.299509 5.225501 4.916065 5.463557 21 C 8.296092 6.323469 6.462055 6.129625 6.763634 22 C 9.167544 7.399503 7.522740 7.323847 7.871838 23 C 9.170491 7.597957 7.554993 7.514544 7.902722 24 C 8.299181 6.772813 6.532827 6.569518 6.830932 25 C 7.332755 5.582680 5.284206 5.209737 5.523343 26 C 3.187049 2.502834 1.520207 2.534758 3.001355 27 C 3.557965 3.558817 2.529397 3.631767 3.688095 28 C 4.185643 4.691622 3.804264 4.784177 4.697605 29 C 4.493842 5.048853 4.347037 5.135731 5.138072 30 C 4.199795 4.366737 3.844403 4.425715 4.666133 31 C 3.551192 3.092113 2.557070 3.118737 3.625006 32 H 3.131285 4.454136 5.157495 6.596032 7.552774 33 H 1.080664 2.847509 3.526877 4.801229 5.821446 34 H 4.365941 2.663780 1.921354 2.471825 3.048570 35 H 4.862587 2.744967 2.170135 1.093037 2.158187 36 H 8.081214 5.685947 5.840076 4.953261 5.697625 37 H 8.535406 6.468711 6.753632 6.299215 7.052406 38 H 9.998913 8.254146 8.482645 8.257798 8.857621 39 H 8.556041 7.242463 6.880326 7.045017 7.164374 40 H 6.799366 5.117474 4.578738 4.582174 4.735844 41 H 3.864718 3.802706 2.723001 3.875158 3.838153 42 H 5.317822 6.094003 5.431359 6.189482 6.109391 43 H 4.862895 5.049458 4.694525 5.099560 5.379518 44 H 2.727592 1.090503 2.193517 2.810897 4.225619 45 H 3.309839 1.091113 2.181690 2.753366 4.188323 46 H 5.988892 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507565 2.172247 1.092942 48 H 5.768956 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760031 2.451170 2.424745 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715529 10.201822 6.704985 27 C 4.868739 7.214201 6.515734 10.418638 7.308210 28 C 6.129055 8.515474 7.875038 11.750648 8.692784 29 C 6.577140 8.977076 8.523888 12.808934 9.494790 30 C 5.864821 8.201987 7.933822 12.641439 9.044799 31 C 4.514052 6.830261 6.574604 11.406288 7.713078 32 H 6.759473 7.928178 7.032809 8.803433 7.107657 33 H 5.676759 7.563835 7.156550 11.194107 8.009237 34 H 2.412189 4.131129 3.107945 7.020673 3.706122 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110089 6.236019 9.646339 6.839398 42 H 7.644926 10.048593 9.603846 13.824030 10.567395 43 H 6.510146 8.765873 8.639110 13.541962 9.826088 44 H 3.358996 5.079777 4.953017 9.799765 6.063342 45 H 2.559328 3.872750 3.486412 8.044739 4.415803 46 H 2.756281 4.797668 4.168665 8.517690 5.050027 47 H 2.702896 4.532621 4.420898 9.432838 5.596718 48 H 3.435155 5.726814 5.396808 10.189073 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849213 6.649383 27 C 8.626745 9.520299 9.268239 8.057029 6.988826 28 C 10.013042 10.904590 10.627081 9.395072 8.353977 29 C 10.780092 11.772780 11.621966 10.443724 9.319231 30 C 10.267466 11.363528 11.376713 10.291142 9.073509 31 C 8.911928 10.034651 10.110673 9.076479 7.823896 32 H 7.867500 8.299764 8.023391 7.273135 6.785147 33 H 9.013166 9.971222 10.031263 9.140884 8.092042 34 H 5.029540 5.920319 5.767782 4.661052 3.470597 35 H 6.797985 8.064120 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173973 8.951194 8.567425 7.305161 6.340687 42 H 11.858652 12.838874 12.658547 11.460489 10.359557 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008907 8.164286 8.484995 7.726824 6.498051 45 H 5.334540 6.432041 6.740159 6.042626 4.862017 46 H 6.414539 7.393460 7.255445 6.088999 4.861686 47 H 6.811011 7.960328 8.092217 7.109949 5.798132 48 H 7.817978 8.910326 8.888744 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506534 5.411254 6.186135 6.971253 7.045941 33 H 3.029885 3.510047 3.877436 3.859456 3.416726 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289873 9.586884 10.019058 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975152 10.539346 11.924632 12.764109 12.310563 39 H 8.075046 8.096455 9.378549 10.519671 10.509924 40 H 5.840156 6.067109 7.410092 8.421883 8.264979 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739669 3.977916 4.908335 4.960766 4.031276 45 H 3.453177 4.465033 5.683897 6.108659 5.413908 46 H 3.330014 3.685454 4.785989 5.491124 5.257612 47 H 4.009169 4.748929 5.679547 6.002376 5.433432 48 H 2.665079 3.207648 3.966905 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362681 0.000000 33 H 2.965653 4.162889 0.000000 34 H 4.428250 4.986973 4.937430 0.000000 35 H 2.822264 7.099925 4.713160 3.478064 0.000000 36 H 7.829450 8.733384 8.487912 5.171038 5.219397 37 H 9.082588 8.327771 9.187041 5.558408 6.815498 38 H 10.966887 9.048708 10.807343 6.942573 8.936775 39 H 9.374137 7.326271 9.422388 4.961475 8.060636 40 H 7.073684 6.437680 7.516842 2.702917 5.604245 41 H 3.371253 5.057019 4.095708 3.176298 4.531469 42 H 3.392062 7.728180 4.621489 6.934235 6.071577 43 H 2.137780 7.850301 3.939587 6.552772 4.572899 44 H 2.797610 5.163372 2.683806 3.641945 2.564585 45 H 4.096523 4.613899 3.792834 2.552912 3.055819 46 H 4.260038 7.310676 6.159202 2.615241 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764838 5.621633 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185292 8.731769 9.991253 7.242778 5.377115 42 H 11.087191 12.184141 13.834689 11.494195 9.442579 43 H 9.715104 11.114766 13.068675 11.478333 9.188118 44 H 5.965657 7.011481 8.965225 8.253490 6.074759 45 H 4.771483 5.428511 7.244076 6.627493 4.575419 46 H 5.813911 6.860715 8.424548 6.308436 3.967554 47 H 5.432654 7.011762 8.900363 7.515214 5.116884 48 H 6.732058 8.111574 9.907311 8.017851 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465950 5.957393 4.510145 0.000000 45 H 4.539569 7.164290 6.067820 1.773145 0.000000 46 H 3.523810 6.455020 6.092633 4.758720 4.400693 47 H 4.916954 6.925603 6.014276 4.911069 4.845063 48 H 3.563133 5.188300 4.585998 4.420076 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572633741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028560895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3452. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2352 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3027 2457. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000231 -0.000003019 -0.000001860 2 9 -0.000000490 -0.000001622 -0.000000943 3 9 0.000002131 0.000002614 0.000001278 4 8 0.000000648 0.000000731 0.000000304 5 7 -0.000002116 0.000000658 0.000000833 6 7 -0.000002196 0.000001481 0.000001228 7 7 -0.000002749 0.000002128 0.000001904 8 7 0.000000436 -0.000000861 -0.000000654 9 7 0.000000122 0.000002009 0.000001232 10 6 -0.000002729 0.000002316 0.000001970 11 6 -0.000002390 0.000001126 0.000001180 12 6 -0.000001423 -0.000000411 0.000000004 13 6 0.000000163 -0.000000122 -0.000000141 14 6 0.000000745 -0.000001318 -0.000000959 15 6 0.000002310 -0.000001132 -0.000001103 16 6 0.000000398 -0.000001689 -0.000001071 17 6 -0.000000443 -0.000002500 -0.000001557 18 6 0.000000022 -0.000001377 -0.000000973 19 6 0.000000023 0.000001480 0.000000811 20 6 0.000000059 -0.000000679 -0.000000376 21 6 -0.000000711 -0.000001027 -0.000000530 22 6 -0.000000523 -0.000000414 -0.000000154 23 6 0.000000099 0.000000707 0.000000485 24 6 0.000000784 0.000001096 0.000000659 25 6 0.000000824 0.000000389 0.000000122 26 6 0.000000472 0.000000172 0.000000054 27 6 0.000001209 0.000001242 0.000000573 28 6 0.000001445 0.000001554 0.000000787 29 6 0.000001107 0.000000858 0.000000323 30 6 0.000000465 -0.000000247 -0.000000241 31 6 0.000000107 -0.000000525 -0.000000345 32 1 -0.000003017 0.000003075 0.000002464 33 1 -0.000002348 0.000000709 0.000000793 34 1 0.000000564 0.000000424 0.000000245 35 1 0.000000334 -0.000001976 -0.000001332 36 1 -0.000000670 -0.000003133 -0.000001865 37 1 -0.000001291 -0.000001844 -0.000000965 38 1 -0.000001228 -0.000000637 -0.000000209 39 1 0.000001356 0.000001938 0.000000994 40 1 0.000001314 0.000000705 0.000000216 41 1 0.000001457 0.000001833 0.000000915 42 1 0.000001358 0.000001120 0.000000478 43 1 0.000000148 -0.000000842 -0.000000558 44 1 -0.000001843 -0.000001000 -0.000000377 45 1 -0.000001722 -0.000000616 -0.000000089 46 1 0.000002705 -0.000000442 -0.000000756 47 1 0.000002718 -0.000001957 -0.000001716 48 1 0.000002596 -0.000000976 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000033 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= 5.41D-11 DEPred=-2.53D-12 R=-2.14D+01 Trust test=-2.14D+01 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00297 0.00339 0.00481 0.00668 Eigenvalues --- 0.00869 0.00967 0.01480 0.01569 0.01654 Eigenvalues --- 0.01808 0.01899 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02233 Eigenvalues --- 0.02238 0.02240 0.02264 0.02288 0.02433 Eigenvalues --- 0.02487 0.02564 0.03050 0.03383 0.04683 Eigenvalues --- 0.04781 0.04903 0.05244 0.05465 0.05551 Eigenvalues --- 0.05635 0.06027 0.06174 0.06734 0.07230 Eigenvalues --- 0.07294 0.08444 0.08489 0.09362 0.12701 Eigenvalues --- 0.15024 0.15707 0.15738 0.15908 0.15982 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16017 0.16100 0.16156 0.16895 0.18476 Eigenvalues --- 0.19191 0.20680 0.21214 0.22012 0.22167 Eigenvalues --- 0.22644 0.22948 0.23376 0.23631 0.23975 Eigenvalues --- 0.24232 0.24727 0.24953 0.24986 0.25009 Eigenvalues --- 0.25190 0.25485 0.25817 0.25956 0.26900 Eigenvalues --- 0.27817 0.28789 0.29599 0.30157 0.30493 Eigenvalues --- 0.31781 0.33524 0.34385 0.34455 0.34562 Eigenvalues --- 0.34601 0.34771 0.34886 0.34962 0.35294 Eigenvalues --- 0.35360 0.35389 0.35418 0.35430 0.35454 Eigenvalues --- 0.35657 0.35912 0.35969 0.36554 0.37187 Eigenvalues --- 0.40602 0.41389 0.42112 0.42298 0.42684 Eigenvalues --- 0.42906 0.43776 0.45375 0.46225 0.46509 Eigenvalues --- 0.46750 0.46991 0.47209 0.47327 0.47723 Eigenvalues --- 0.47920 0.48279 0.49546 0.51257 0.52219 Eigenvalues --- 0.52596 0.54201 0.54664 0.56066 0.59454 Eigenvalues --- 0.63952 0.67436 1.25778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.09739329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30436791D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 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0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.122627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984563 6.706576 2 9 0 -2.013902 10.796819 2.824169 3 9 0 2.464225 9.475804 0.054686 4 8 0 1.049265 8.394191 4.507855 5 7 0 1.082879 11.160502 5.095209 6 7 0 2.109127 10.876174 5.923570 7 7 0 2.699878 12.491263 4.453081 8 7 0 -0.529462 7.361480 6.476717 9 7 0 3.814890 4.263588 11.912350 10 6 0 3.051016 11.701035 5.500388 11 6 0 1.453048 12.115843 4.224255 12 6 0 -0.144421 10.404214 5.144752 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387619 8.322158 4.372803 15 6 0 -1.376693 7.099890 3.447590 16 6 0 -1.519710 7.874378 5.800286 17 6 0 -2.201388 7.296840 8.062146 18 6 0 -0.888185 7.035689 7.764751 19 6 0 3.015957 4.735887 11.210893 20 6 0 0.111701 6.450422 8.664228 21 6 0 -0.089873 6.417079 10.052484 22 6 0 0.857226 5.852494 10.892014 23 6 0 2.034406 5.315557 10.349294 24 6 0 2.251683 5.350557 8.964496 25 6 0 1.295000 5.914453 8.134171 26 6 0 0.063132 9.644426 2.769079 27 6 0 1.203946 9.323248 2.033710 28 6 0 1.350988 9.800107 0.739063 29 6 0 0.394718 10.599315 0.128562 30 6 0 -0.748827 10.926073 0.851648 31 6 0 -0.893628 10.448149 2.145099 32 1 0 4.024539 11.737384 5.970436 33 1 0 0.791160 12.502619 3.462584 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242404 8.956944 4.125576 36 1 0 -2.739524 7.104590 8.979828 37 1 0 -0.985635 6.851698 10.484774 38 1 0 0.697457 5.832046 11.965098 39 1 0 3.163563 4.934051 8.548897 40 1 0 1.454360 5.936673 7.061476 41 1 0 1.972799 8.705786 2.481431 42 1 0 0.543997 10.955181 -0.885121 43 1 0 -1.529217 11.547649 0.425439 44 1 0 -0.975087 11.056993 4.874437 45 1 0 -0.276061 10.079113 6.177954 46 1 0 -0.498530 6.482906 3.651314 47 1 0 -2.273876 6.495020 3.601591 48 1 0 -1.346506 7.412867 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893380 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414361 3.857453 5.491193 2.828178 0.000000 6 N 5.918659 5.158677 6.044082 3.047589 1.349151 7 N 7.604247 5.267278 5.338015 4.417412 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352100 9 N 9.344813 12.619547 13.022890 8.918358 10.074955 10 C 7.199026 5.799410 5.911992 3.990908 2.080843 11 C 6.558805 3.964822 5.037617 3.754220 1.344717 12 C 4.052404 3.005695 5.794459 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744836 3.802890 5.648842 2.946973 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250790 17 C 1.714922 6.302492 9.520254 4.940031 5.875118 18 C 2.541726 6.310522 8.754308 4.025743 5.293924 19 C 8.184067 11.505282 12.133926 7.885542 9.078218 20 C 3.979944 7.583907 9.423986 4.683236 5.988818 21 C 4.700435 8.667904 10.762676 5.995792 6.960603 22 C 6.075047 9.888369 11.539432 6.874197 7.863130 23 C 6.759567 10.151874 11.111766 6.676144 7.916704 24 C 6.290301 9.249898 9.820771 5.529120 7.077637 25 C 4.973003 7.936148 8.906648 4.399960 6.066408 26 C 5.254858 2.375945 3.627894 2.357729 2.957913 27 C 6.423559 3.626401 2.351194 2.647352 3.572525 28 C 7.602523 4.082106 1.346418 4.033787 4.571495 29 C 7.848565 3.620325 2.355970 4.946637 5.045402 30 C 6.926736 2.346904 3.614158 4.797021 4.627950 31 C 5.594077 1.355625 4.073139 3.684588 3.621764 32 H 7.994051 6.873604 6.522685 4.708327 3.122848 33 H 6.728611 3.344503 4.855361 4.247163 2.133505 34 H 4.076662 4.769138 5.747012 0.978883 3.237586 35 H 2.859032 2.265174 6.244495 3.361237 4.105285 36 H 2.451018 7.214653 10.599991 6.001378 6.793486 37 H 4.426877 8.677913 11.294874 6.499512 7.203606 38 H 6.776610 10.749745 12.579998 7.892961 8.702664 39 H 7.115643 9.692817 9.657546 5.724757 7.417944 40 H 4.911213 7.321519 7.914568 3.567139 5.593979 41 H 6.561618 4.514828 2.592975 2.248644 3.694512 42 H 8.887387 4.508521 2.599822 5.991507 6.008070 43 H 7.368711 2.559799 4.514153 5.767060 5.364670 44 H 4.108303 2.313099 6.128542 3.364951 2.072361 45 H 3.472936 3.844876 6.735545 2.717477 2.046572 46 H 4.221833 4.646543 5.538148 2.604293 5.144472 47 H 3.518557 4.379206 6.626855 3.933374 5.938470 48 H 4.646110 3.475037 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390494 0.000000 9 N 9.083029 11.161477 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849486 0.000000 11 C 2.203381 1.322076 5.622091 11.240241 2.086644 12 C 2.430593 3.595027 3.343743 9.959107 3.466849 13 C 3.268308 4.342523 2.936185 9.932447 4.233659 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704537 6.833473 3.156238 10.327115 6.707393 16 C 4.711097 6.398087 1.304307 8.879926 5.968650 17 C 5.997139 8.001862 2.305017 7.760173 7.317601 18 C 5.207989 7.321519 1.376173 6.856095 6.512303 19 C 8.153603 10.291442 6.471178 1.163359 9.006907 20 C 5.575680 7.805394 2.454857 5.389448 6.798411 21 C 6.462745 8.719618 3.724412 4.831541 7.648984 22 C 7.175657 9.430190 4.867729 3.509057 8.251532 23 C 7.107256 9.311227 5.075044 2.592278 8.082062 24 C 6.308724 8.458335 4.238823 3.509268 7.277881 25 C 5.492562 7.666716 2.858269 4.832167 6.595827 26 C 3.956527 4.229985 4.394268 11.252933 4.540609 27 C 4.285084 4.257639 5.156893 11.401962 4.591666 28 C 5.349001 4.780770 6.511810 12.710869 5.401281 29 C 6.049625 5.253066 7.185872 13.809297 6.093129 30 C 5.821922 5.226252 6.663021 13.695085 6.053937 31 C 4.845264 4.734383 5.331327 12.482713 5.328030 32 H 2.100639 2.150681 6.335912 9.550284 1.081672 33 H 3.230915 2.150446 6.104126 12.182903 3.146765 34 H 3.244097 4.993192 1.871396 8.084036 4.359059 35 H 5.084491 6.084803 3.317761 10.924846 6.118860 36 H 6.861121 8.893524 3.349020 7.722132 8.170934 37 H 6.824847 9.042622 4.066017 5.637493 8.040816 38 H 7.996006 10.236467 5.828107 3.490162 9.043050 39 H 6.581262 8.608262 4.881063 3.490926 7.422813 40 H 5.110991 7.163637 2.511487 5.648211 6.181762 41 H 4.071546 4.329652 4.902119 10.586249 4.387273 42 H 6.986712 5.958505 8.262182 14.807141 6.900447 43 H 6.627055 5.915873 7.425731 14.613902 6.837921 44 H 3.262782 3.967371 4.052493 10.891577 4.125059 45 H 2.527674 4.201175 2.745724 9.134522 3.762867 46 H 5.591406 6.853685 2.959011 9.579963 6.576262 47 H 6.617916 7.836976 3.472763 10.541398 7.685213 48 H 6.028816 6.809968 4.157433 11.270749 6.880026 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953170 2.505720 1.501887 2.481021 17 C 7.162898 4.732660 4.781255 3.914684 4.691806 18 C 6.620004 4.331805 4.226513 3.661932 4.345186 19 C 10.282001 8.883466 8.850534 8.888886 9.227824 20 C 7.321856 5.299507 5.225499 4.916064 5.463555 21 C 8.296070 6.323453 6.462045 6.129622 6.763636 22 C 9.167527 7.399491 7.522731 7.323844 7.871838 23 C 9.170495 7.597959 7.554992 7.514543 7.902718 24 C 8.299205 6.772829 6.532835 6.569519 6.830924 25 C 7.332780 5.582697 5.284215 5.209739 5.523336 26 C 3.187052 2.502833 1.520207 2.534758 3.001356 27 C 3.557967 3.558815 2.529397 3.631769 3.688099 28 C 4.185644 4.691620 3.804263 4.784179 4.697610 29 C 4.493843 5.048851 4.347037 5.135732 5.138075 30 C 4.199796 4.366736 3.844403 4.425715 4.666134 31 C 3.551194 3.092112 2.557070 3.118737 3.625006 32 H 3.131285 4.454136 5.157496 6.596033 7.552775 33 H 1.080664 2.847509 3.526881 4.801232 5.821451 34 H 4.365946 2.663782 1.921354 2.471825 3.048569 35 H 4.862587 2.744967 2.170135 1.093037 2.158187 36 H 8.081200 5.685937 5.840072 4.953262 5.697630 37 H 8.535367 6.468681 6.753614 6.299209 7.052410 38 H 9.998884 8.254126 8.482631 8.257794 8.857622 39 H 8.556081 7.242489 6.880340 7.045019 7.164364 40 H 6.799410 5.117505 4.578758 4.582178 4.735832 41 H 3.864720 3.802704 2.723001 3.875160 3.838158 42 H 5.317822 6.094001 5.431359 6.189484 6.109395 43 H 4.862895 5.049457 4.694525 5.099560 5.379519 44 H 2.727589 1.090503 2.193517 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753365 4.188323 46 H 5.988898 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610126 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428919 2.797170 24 C 5.532207 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201820 6.704983 27 C 4.868739 7.214200 6.515732 10.418635 7.308208 28 C 6.129056 8.515473 7.875036 11.750645 8.692782 29 C 6.577140 8.977074 8.523887 12.808932 9.494788 30 C 5.864821 8.201985 7.933820 12.641438 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759472 7.928168 7.032806 8.803441 7.107657 33 H 5.676758 7.563825 7.156546 11.194111 8.009235 34 H 2.412189 4.131125 3.107942 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824473 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631245 2.673440 3.409772 40 H 3.767015 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646335 6.839395 42 H 7.644926 10.048591 9.603845 13.824028 10.567393 43 H 6.510145 8.765870 8.639108 13.541961 9.826086 44 H 3.358995 5.079769 4.953014 9.799769 6.063343 45 H 2.559326 3.872739 3.486409 8.044744 4.415803 46 H 2.756281 4.797672 4.168664 8.517683 5.050024 47 H 2.702898 4.532629 4.420901 9.432834 5.596719 48 H 3.435155 5.726818 5.396808 10.189067 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949005 7.849220 6.649391 27 C 8.626734 9.520289 9.268236 8.057036 6.988834 28 C 10.013031 10.904580 10.627078 9.395078 8.353985 29 C 10.780082 11.772770 11.621964 10.443731 9.319239 30 C 10.267456 11.363519 11.376711 10.291149 9.073516 31 C 8.911918 10.034642 10.110672 9.076486 7.823903 32 H 7.867474 8.299743 8.023397 7.273168 6.785179 33 H 9.013146 9.971206 10.031266 9.140906 8.092064 34 H 5.029529 5.920310 5.767780 4.661059 3.470606 35 H 6.797982 8.064118 8.383643 7.524493 6.151326 36 H 2.940054 4.261550 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173961 8.951183 8.567422 7.305167 6.340695 42 H 11.858641 12.838864 12.658545 11.460495 10.359564 43 H 11.003384 12.152328 12.248317 11.207794 9.956587 44 H 7.008893 8.164277 8.484998 7.726839 6.498067 45 H 5.334524 6.432029 6.740163 6.042644 4.862037 46 H 6.414540 7.393458 7.255440 6.088989 4.861676 47 H 6.811018 7.960333 8.092214 7.109939 5.798121 48 H 7.817978 8.910325 8.888739 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506533 5.411249 6.186129 6.971248 7.045938 33 H 3.029891 3.510053 3.877441 3.859461 3.416730 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062402 4.102054 36 H 7.271798 8.289871 9.586883 10.019056 9.199670 37 H 8.272314 9.073219 10.446617 11.099600 10.462013 38 H 9.975138 10.539331 11.924617 12.764094 12.310549 39 H 8.075060 8.096469 9.378563 10.519684 10.509937 40 H 5.840173 6.067128 7.410110 8.421899 8.264994 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908331 4.960763 4.031273 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330017 3.685459 4.785995 5.491129 5.257615 47 H 4.009170 4.748934 5.679552 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362680 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937436 0.000000 35 H 2.822264 7.099925 4.713160 3.478064 0.000000 36 H 7.829446 8.733371 8.487899 5.171034 5.219397 37 H 9.082571 8.327725 9.187004 5.558391 6.815492 38 H 10.966874 9.048672 10.807315 6.942560 8.936771 39 H 9.374150 7.326328 9.422425 4.961489 8.060640 40 H 7.073700 6.437736 7.516882 2.702941 5.604250 41 H 3.371253 5.057013 4.095714 3.176298 4.531471 42 H 3.392062 7.728175 4.621493 6.934235 6.071578 43 H 2.137780 7.850299 3.939590 6.552772 4.572899 44 H 2.797608 5.163371 2.683801 3.641946 2.564585 45 H 4.096522 4.613901 3.792832 2.552915 3.055819 46 H 4.260039 7.310679 6.159209 2.615240 3.063802 47 H 4.433247 8.530173 6.745741 3.861944 2.517264 48 H 3.079506 7.764838 5.621639 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731750 9.991237 7.242793 5.377135 42 H 11.087190 12.184123 13.834674 11.494208 9.442595 43 H 9.715101 11.114749 13.068662 11.478346 9.188132 44 H 5.965649 7.011455 8.965208 8.253515 6.074787 45 H 4.771471 5.428480 7.244056 6.627522 4.575454 46 H 5.813915 6.860718 8.424548 6.308423 3.967538 47 H 5.432664 7.011775 8.900371 7.515198 5.116864 48 H 6.732063 8.111576 9.907311 8.017842 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773146 0.000000 46 H 3.523817 6.455025 6.092635 4.758719 4.400694 47 H 4.916960 6.925607 6.014276 4.911068 4.845063 48 H 3.563137 5.188304 4.585999 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574173291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030100378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000014 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2428 95. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000232 -0.000003015 -0.000001832 2 9 -0.000000477 -0.000001602 -0.000000953 3 9 0.000002156 0.000002595 0.000001266 4 8 0.000000641 0.000000768 0.000000396 5 7 -0.000002084 0.000000675 0.000000901 6 7 -0.000002272 0.000001462 0.000001311 7 7 -0.000002722 0.000002174 0.000001948 8 7 0.000000395 -0.000000879 -0.000000716 9 7 0.000000124 0.000002007 0.000001239 10 6 -0.000002750 0.000002322 0.000001849 11 6 -0.000002419 0.000001045 0.000001094 12 6 -0.000001360 -0.000000317 -0.000000002 13 6 0.000000036 -0.000000187 -0.000000144 14 6 0.000000794 -0.000001274 -0.000000989 15 6 0.000002276 -0.000001134 -0.000001133 16 6 0.000000441 -0.000001661 -0.000001070 17 6 -0.000000378 -0.000002547 -0.000001571 18 6 0.000000022 -0.000001371 -0.000000811 19 6 0.000000158 0.000001406 0.000000928 20 6 0.000000037 -0.000000664 -0.000000447 21 6 -0.000000706 -0.000001042 -0.000000541 22 6 -0.000000734 -0.000000339 -0.000000108 23 6 0.000000135 0.000000692 0.000000446 24 6 0.000000805 0.000001124 0.000000542 25 6 0.000000753 0.000000443 0.000000111 26 6 0.000000525 0.000000143 -0.000000002 27 6 0.000001183 0.000001228 0.000000599 28 6 0.000001395 0.000001591 0.000000762 29 6 0.000001150 0.000000836 0.000000318 30 6 0.000000437 -0.000000239 -0.000000187 31 6 0.000000106 -0.000000535 -0.000000403 32 1 -0.000003019 0.000003053 0.000002467 33 1 -0.000002314 0.000000714 0.000000813 34 1 0.000000556 0.000000443 0.000000176 35 1 0.000000360 -0.000002000 -0.000001326 36 1 -0.000000706 -0.000003132 -0.000001877 37 1 -0.000001287 -0.000001891 -0.000000958 38 1 -0.000001232 -0.000000665 -0.000000192 39 1 0.000001393 0.000001956 0.000000992 40 1 0.000001344 0.000000723 0.000000228 41 1 0.000001449 0.000001836 0.000000908 42 1 0.000001359 0.000001118 0.000000472 43 1 0.000000148 -0.000000837 -0.000000557 44 1 -0.000001856 -0.000001040 -0.000000303 45 1 -0.000001692 -0.000000626 -0.000000112 46 1 0.000002726 -0.000000441 -0.000000747 47 1 0.000002736 -0.000001938 -0.000001707 48 1 0.000002599 -0.000000977 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000024 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 46 DE= -1.73D-11 DEPred=-6.12D-12 R= 2.82D+00 Trust test= 2.82D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00288 0.00327 0.00448 0.00725 Eigenvalues --- 0.00868 0.00961 0.01468 0.01573 0.01655 Eigenvalues --- 0.01809 0.01899 0.02047 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02237 0.02241 0.02261 0.02289 0.02432 Eigenvalues --- 0.02486 0.02557 0.03049 0.03383 0.04681 Eigenvalues --- 0.04776 0.04894 0.05242 0.05476 0.05552 Eigenvalues --- 0.05636 0.06025 0.06152 0.06745 0.07248 Eigenvalues --- 0.07318 0.08462 0.08497 0.09362 0.12720 Eigenvalues --- 0.15164 0.15698 0.15743 0.15910 0.15981 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16018 0.16098 0.16165 0.16944 0.18493 Eigenvalues --- 0.19213 0.20560 0.21223 0.22012 0.22137 Eigenvalues --- 0.22599 0.22951 0.23389 0.23637 0.23975 Eigenvalues --- 0.24224 0.24725 0.24947 0.24979 0.25014 Eigenvalues --- 0.25202 0.25468 0.25817 0.25959 0.26906 Eigenvalues --- 0.27861 0.28785 0.29618 0.30156 0.30494 Eigenvalues --- 0.31780 0.33513 0.34387 0.34454 0.34561 Eigenvalues --- 0.34601 0.34773 0.34884 0.34967 0.35294 Eigenvalues --- 0.35361 0.35389 0.35415 0.35430 0.35454 Eigenvalues --- 0.35658 0.35912 0.35971 0.36559 0.37178 Eigenvalues --- 0.40694 0.41389 0.42189 0.42304 0.42651 Eigenvalues --- 0.42970 0.43824 0.45375 0.46194 0.46534 Eigenvalues --- 0.46748 0.46963 0.47204 0.47336 0.47740 Eigenvalues --- 0.47918 0.48344 0.49536 0.51314 0.52357 Eigenvalues --- 0.52538 0.54186 0.54617 0.56065 0.59431 Eigenvalues --- 0.64008 0.67466 1.25790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.21846679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25716137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 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D102 0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 -0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 -0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.518686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706575 2 9 0 -2.013901 10.796826 2.824171 3 9 0 2.464215 9.475793 0.054679 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095211 6 7 0 2.109127 10.876169 5.923579 7 7 0 2.699896 12.491245 4.453083 8 7 0 -0.529463 7.361484 6.476718 9 7 0 3.814895 4.263603 11.912353 10 6 0 3.051023 11.701021 5.500397 11 6 0 1.453065 12.115831 4.224252 12 6 0 -0.144419 10.404216 5.144752 13 6 0 -0.083993 9.167701 4.205085 14 6 0 -1.387621 8.322163 4.372804 15 6 0 -1.376698 7.099894 3.447590 16 6 0 -1.519712 7.874381 5.800287 17 6 0 -2.201391 7.296833 8.062144 18 6 0 -0.888187 7.035688 7.764750 19 6 0 3.015961 4.735899 11.210895 20 6 0 0.111700 6.450423 8.664228 21 6 0 -0.089885 6.417057 10.052482 22 6 0 0.857215 5.852476 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251697 5.350587 8.964500 25 6 0 1.295012 5.914480 8.134174 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203939 9.323244 2.033705 28 6 0 1.350980 9.800101 0.739058 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926075 0.851647 31 6 0 -0.893630 10.448152 2.145099 32 1 0 4.024544 11.737367 5.970450 33 1 0 0.791183 12.502606 3.462575 34 1 0 0.849606 7.941603 5.352550 35 1 0 -2.242406 8.956949 4.125578 36 1 0 -2.739529 7.104580 8.979824 37 1 0 -0.985657 6.851656 10.484771 38 1 0 0.697437 5.832010 11.965095 39 1 0 3.163588 4.934101 8.548902 40 1 0 1.454382 5.936716 7.061482 41 1 0 1.972791 8.705780 2.481425 42 1 0 0.543989 10.955177 -0.885125 43 1 0 -1.529219 11.547653 0.425440 44 1 0 -0.975082 11.056999 4.874437 45 1 0 -0.276060 10.079114 6.177953 46 1 0 -0.498536 6.482910 3.651311 47 1 0 -2.273882 6.495025 3.601593 48 1 0 -1.346514 7.412872 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414368 3.857456 5.491199 2.828174 0.000000 6 N 5.918660 5.158680 6.044099 3.047590 1.349151 7 N 7.604254 5.267285 5.338020 4.417401 2.190420 8 N 2.553787 5.229363 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022892 8.918358 10.074943 10 C 7.199029 5.799415 5.912007 3.990903 2.080843 11 C 6.558815 3.964827 5.037615 3.754209 1.344717 12 C 4.052412 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854010 2.985708 5.900314 2.441686 3.831634 15 C 3.744831 3.802892 5.648837 2.946973 5.025207 16 C 1.735255 4.200259 7.172740 2.922365 4.250789 17 C 1.714922 6.302496 9.520254 4.940033 5.875123 18 C 2.541726 6.310524 8.754308 4.025745 5.293923 19 C 8.184068 11.505281 12.133927 7.885542 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988813 21 C 4.700435 8.667912 10.762684 5.995801 6.960615 22 C 6.075046 9.888376 11.539440 6.874205 7.863137 23 C 6.759568 10.151874 11.111767 6.676145 7.916694 24 C 6.290302 9.249891 9.820764 5.529112 7.077611 25 C 4.973004 7.936142 8.906639 4.399951 6.066382 26 C 5.254861 2.375945 3.627894 2.357729 2.957916 27 C 6.423560 3.626400 2.351194 2.647352 3.572530 28 C 7.602523 4.082106 1.346418 4.033787 4.571501 29 C 7.848566 3.620325 2.355970 4.946637 5.045409 30 C 6.926739 2.346904 3.614158 4.797022 4.627955 31 C 5.594080 1.355625 4.073139 3.684588 3.621768 32 H 7.994052 6.873610 6.522706 4.708324 3.122847 33 H 6.728625 3.344509 4.855346 4.247149 2.133505 34 H 4.076664 4.769138 5.747011 0.978883 3.237580 35 H 2.859032 2.265176 6.244494 3.361237 4.105286 36 H 2.451017 7.214657 10.599992 6.001380 6.793493 37 H 4.426876 8.677928 11.294889 6.499527 7.203634 38 H 6.776609 10.749755 12.580011 7.892972 8.702681 39 H 7.115645 9.692806 9.657532 5.724742 7.417905 40 H 4.911216 7.321507 7.914551 3.567117 5.593937 41 H 6.561618 4.514828 2.592975 2.248644 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008076 43 H 7.368714 2.559799 4.514153 5.767060 5.364675 44 H 4.108314 2.313099 6.128544 3.364951 2.072361 45 H 3.472943 3.844874 6.735547 2.717476 2.046572 46 H 4.221829 4.646544 5.538141 2.604293 5.144470 47 H 3.518549 4.379209 6.626850 3.933374 5.938469 48 H 4.646106 3.475038 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429574 6.390485 0.000000 9 N 9.083012 11.161453 7.616853 0.000000 10 C 1.321603 1.358164 5.710050 9.849461 0.000000 11 C 2.203381 1.322076 5.622084 11.240224 2.086644 12 C 2.430592 3.595027 3.343742 9.959103 3.466849 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839134 2.466940 10.019127 5.691197 15 C 5.704538 6.833469 3.156240 10.327120 6.707392 16 C 4.711094 6.398084 1.304306 8.879927 5.968646 17 C 5.997139 8.001865 2.305017 7.760174 7.317601 18 C 5.207983 7.321514 1.376174 6.856096 6.512296 19 C 8.153587 10.291419 6.471179 1.163359 9.006883 20 C 5.575670 7.805384 2.454857 5.389448 6.798399 21 C 6.462753 8.719627 3.724415 4.831541 7.648991 22 C 7.175661 9.430193 4.867731 3.509057 8.251533 23 C 7.107241 9.311207 5.075045 2.592278 8.082041 24 C 6.308691 8.458295 4.238822 3.509268 7.277839 25 C 5.492529 7.666679 2.858267 4.832168 6.595788 26 C 3.956535 4.229986 4.394268 11.252933 4.540616 27 C 4.285097 4.257640 5.156893 11.401962 4.591676 28 C 5.349016 4.780775 6.511809 12.710870 5.401295 29 C 6.049639 5.253075 7.185872 13.809297 6.093144 30 C 5.821933 5.226262 6.663021 13.695085 6.053949 31 C 4.845271 4.734389 5.331328 12.482713 5.328038 32 H 2.100639 2.150681 6.335901 9.550253 1.081672 33 H 3.230915 2.150446 6.104121 12.182888 3.146765 34 H 3.244093 4.993180 1.871396 8.084036 4.359050 35 H 5.084491 6.084805 3.317761 10.924846 6.118860 36 H 6.861121 8.893531 3.349020 7.722134 8.170935 37 H 6.824871 9.042650 4.066021 5.637492 8.040840 38 H 7.996019 10.236482 5.828109 3.490161 9.043063 39 H 6.581214 8.608203 4.881061 3.490927 7.422753 40 H 5.110940 7.163581 2.511484 5.648211 6.181704 41 H 4.071559 4.329649 4.902119 10.586250 4.387282 42 H 6.986726 5.958515 8.262182 14.807142 6.900463 43 H 6.627064 5.915884 7.425732 14.613902 6.837933 44 H 3.262781 3.967375 4.052494 10.891573 4.125059 45 H 2.527671 4.201174 2.745721 9.134518 3.762865 46 H 5.591407 6.853677 2.959015 9.579970 6.576258 47 H 6.617915 7.836973 3.472764 10.541404 7.685211 48 H 6.028820 6.809967 4.157435 11.270755 6.880027 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811229 3.913747 2.553569 1.532997 0.000000 16 C 5.413981 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732667 4.781258 3.914684 4.691803 18 C 6.620003 4.331808 4.226514 3.661933 4.345186 19 C 10.281985 8.883463 8.850534 8.888887 9.227829 20 C 7.321850 5.299508 5.225500 4.916065 5.463557 21 C 8.296082 6.323466 6.462053 6.129625 6.763635 22 C 9.167534 7.399501 7.522738 7.323846 7.871839 23 C 9.170482 7.597956 7.554992 7.514544 7.902723 24 C 8.299174 6.772814 6.532828 6.569519 6.830932 25 C 7.332750 5.582682 5.284207 5.209738 5.523343 26 C 3.187050 2.502834 1.520207 2.534758 3.001355 27 C 3.557962 3.558817 2.529397 3.631767 3.688095 28 C 4.185643 4.691622 3.804264 4.784177 4.697605 29 C 4.493845 5.048853 4.347037 5.135731 5.138072 30 C 4.199801 4.366738 3.844403 4.425715 4.666133 31 C 3.551198 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157496 6.596031 7.552774 33 H 1.080664 2.847509 3.526874 4.801230 5.821445 34 H 4.365936 2.663780 1.921354 2.471825 3.048570 35 H 4.862589 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685945 5.840075 4.953262 5.697626 37 H 8.535396 6.468706 6.753630 6.299215 7.052407 38 H 9.998901 8.254142 8.482642 8.257797 8.857622 39 H 8.556034 7.242465 6.880327 7.045017 7.164373 40 H 6.799363 5.117477 4.578740 4.582175 4.735843 41 H 3.864713 3.802706 2.723001 3.875158 3.838154 42 H 5.317826 6.094003 5.431359 6.189483 6.109391 43 H 4.862902 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810899 4.225620 45 H 3.309840 1.091112 2.181690 2.753364 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201820 6.704984 27 C 4.868739 7.214201 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875037 11.750646 8.692783 29 C 6.577140 8.977076 8.523888 12.808932 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406287 7.713077 32 H 6.759467 7.928165 7.032796 8.803412 7.107641 33 H 5.676760 7.563835 7.156548 11.194098 8.009232 34 H 2.412189 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824028 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826088 44 H 3.358999 5.079779 4.953019 9.799766 6.063344 45 H 2.559326 3.872746 3.486411 8.044740 4.415803 46 H 2.756281 4.797669 4.168665 8.517690 5.050027 47 H 2.702896 4.532622 4.420899 9.432838 5.596719 48 H 3.435155 5.726815 5.396809 10.189073 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967892 8.999529 8.949005 7.849213 6.649383 27 C 8.626743 9.520297 9.268237 8.057029 6.988826 28 C 10.013039 10.904588 10.627079 9.395071 8.353977 29 C 10.780091 11.772778 11.621964 10.443724 9.319231 30 C 10.267464 11.363526 11.376712 10.291142 9.073509 31 C 8.911927 10.034649 10.110673 9.076479 7.823896 32 H 7.867478 8.299741 8.023371 7.273120 6.785135 33 H 9.013160 9.971215 10.031256 9.140878 8.092038 34 H 5.029537 5.920317 5.767781 4.661052 3.470597 35 H 6.797984 8.064120 8.383643 7.524491 6.151324 36 H 2.940051 4.261549 5.278874 5.290470 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173970 8.951191 8.567423 7.305160 6.340686 42 H 11.858650 12.838872 12.658546 11.460489 10.359556 43 H 11.003393 12.152335 12.248318 11.207788 9.956581 44 H 7.008907 8.164287 8.484997 7.726827 6.498054 45 H 5.334538 6.432040 6.740160 6.042629 4.862020 46 H 6.414540 7.393460 7.255446 6.088999 4.861685 47 H 6.811013 7.960330 8.092218 7.109949 5.798132 48 H 7.817979 8.910327 8.888744 7.764266 6.488124 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506540 5.411262 6.186147 6.971266 7.045952 33 H 3.029882 3.510039 3.877429 3.859454 3.416729 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062402 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272329 9.073234 10.446632 11.099616 10.462029 38 H 9.975149 10.539343 11.924629 12.764106 12.310561 39 H 8.075047 8.096455 9.378549 10.519671 10.509924 40 H 5.840157 6.067110 7.410093 8.421884 8.264980 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977914 4.908332 4.960764 4.031274 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330014 3.685454 4.785989 5.491124 5.257612 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207648 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362689 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986968 4.937425 0.000000 35 H 2.822265 7.099925 4.713164 3.478064 0.000000 36 H 7.829450 8.733369 8.487912 5.171036 5.219397 37 H 9.082586 8.327747 9.187035 5.558405 6.815497 38 H 10.966885 9.048682 10.807334 6.942570 8.936775 39 H 9.374138 7.326260 9.422382 4.961476 8.060637 40 H 7.073686 6.437673 7.516839 2.702919 5.604246 41 H 3.371253 5.057025 4.095698 3.176298 4.531469 42 H 3.392062 7.728195 4.621487 6.934235 6.071578 43 H 2.137780 7.850313 3.939593 6.552772 4.572899 44 H 2.797609 5.163371 2.683808 3.641946 2.564587 45 H 4.096522 4.613898 3.792835 2.552913 3.055816 46 H 4.260038 7.310675 6.159199 2.615241 3.063802 47 H 4.433247 8.530170 6.745738 3.861945 2.517265 48 H 3.079505 7.764841 5.621632 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726945 2.462488 0.000000 39 H 6.304241 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731765 9.991249 7.242778 5.377116 42 H 11.087191 12.184138 13.834686 11.494195 9.442580 43 H 9.715104 11.114764 13.068673 11.478334 9.188120 44 H 5.965659 7.011480 8.965224 8.253493 6.074763 45 H 4.771479 5.428507 7.244073 6.627498 4.575425 46 H 5.813912 6.860716 8.424548 6.308435 3.967553 47 H 5.432656 7.011765 8.900365 7.515213 5.116883 48 H 6.732060 8.111575 9.907312 8.017850 5.634456 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957391 4.510143 0.000000 45 H 4.539570 7.164289 6.067819 1.773145 0.000000 46 H 3.523811 6.455020 6.092633 4.758721 4.400693 47 H 4.916955 6.925604 6.014276 4.911071 4.845061 48 H 3.563133 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574115716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030042891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 5.08D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3101 786. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000185 -0.000003024 -0.000001885 2 9 -0.000000480 -0.000001623 -0.000000934 3 9 0.000002137 0.000002612 0.000001274 4 8 0.000000648 0.000000743 0.000000279 5 7 -0.000002104 0.000000853 0.000000665 6 7 -0.000002087 0.000001361 0.000001407 7 7 -0.000002954 0.000002082 0.000001830 8 7 0.000000429 -0.000000866 -0.000000604 9 7 0.000000105 0.000002017 0.000001220 10 6 -0.000002708 0.000002323 0.000001968 11 6 -0.000002351 0.000001210 0.000001132 12 6 -0.000001499 -0.000000475 -0.000000019 13 6 0.000000198 -0.000000143 -0.000000141 14 6 0.000000754 -0.000001333 -0.000000926 15 6 0.000002302 -0.000001124 -0.000001095 16 6 0.000000291 -0.000001632 -0.000001154 17 6 -0.000000357 -0.000002500 -0.000001610 18 6 0.000000016 -0.000001438 -0.000000812 19 6 0.000000225 0.000001363 0.000000977 20 6 0.000000027 -0.000000652 -0.000000408 21 6 -0.000000690 -0.000001026 -0.000000610 22 6 -0.000000618 -0.000000365 -0.000000119 23 6 -0.000000040 0.000000779 0.000000435 24 6 0.000000789 0.000001107 0.000000510 25 6 0.000000770 0.000000409 0.000000148 26 6 0.000000479 0.000000180 0.000000042 27 6 0.000001226 0.000001249 0.000000544 28 6 0.000001387 0.000001572 0.000000809 29 6 0.000001140 0.000000843 0.000000321 30 6 0.000000499 -0.000000248 -0.000000266 31 6 0.000000078 -0.000000539 -0.000000330 32 1 -0.000003004 0.000003066 0.000002474 33 1 -0.000002278 0.000000668 0.000000889 34 1 0.000000561 0.000000414 0.000000263 35 1 0.000000339 -0.000001976 -0.000001331 36 1 -0.000000663 -0.000003141 -0.000001861 37 1 -0.000001293 -0.000001848 -0.000000957 38 1 -0.000001214 -0.000000649 -0.000000203 39 1 0.000001385 0.000001925 0.000001003 40 1 0.000001326 0.000000701 0.000000212 41 1 0.000001448 0.000001836 0.000000917 42 1 0.000001353 0.000001118 0.000000489 43 1 0.000000139 -0.000000838 -0.000000557 44 1 -0.000001838 -0.000001008 -0.000000372 45 1 -0.000001719 -0.000000607 -0.000000060 46 1 0.000002709 -0.000000443 -0.000000758 47 1 0.000002723 -0.000001958 -0.000001719 48 1 0.000002598 -0.000000976 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000033 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 47 DE= 2.68D-11 DEPred=-4.52D-12 R=-5.94D+00 Trust test=-5.94D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00296 0.00341 0.00484 0.00659 Eigenvalues --- 0.00873 0.00966 0.01489 0.01571 0.01654 Eigenvalues --- 0.01808 0.01899 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02233 Eigenvalues --- 0.02239 0.02241 0.02266 0.02289 0.02434 Eigenvalues --- 0.02487 0.02562 0.03048 0.03382 0.04683 Eigenvalues --- 0.04778 0.04903 0.05242 0.05465 0.05551 Eigenvalues --- 0.05635 0.06024 0.06182 0.06731 0.07229 Eigenvalues --- 0.07289 0.08456 0.08489 0.09363 0.12694 Eigenvalues --- 0.15045 0.15696 0.15730 0.15907 0.15982 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16018 0.16100 0.16158 0.16894 0.18477 Eigenvalues --- 0.19189 0.20649 0.21226 0.22011 0.22174 Eigenvalues --- 0.22648 0.22954 0.23375 0.23643 0.23969 Eigenvalues --- 0.24238 0.24728 0.24952 0.24979 0.25015 Eigenvalues --- 0.25197 0.25473 0.25819 0.25961 0.26897 Eigenvalues --- 0.27775 0.28792 0.29610 0.30152 0.30486 Eigenvalues --- 0.31800 0.33519 0.34386 0.34456 0.34560 Eigenvalues --- 0.34605 0.34775 0.34882 0.34961 0.35293 Eigenvalues --- 0.35361 0.35389 0.35413 0.35431 0.35454 Eigenvalues --- 0.35657 0.35913 0.35964 0.36562 0.37180 Eigenvalues --- 0.40797 0.41394 0.42112 0.42305 0.42677 Eigenvalues --- 0.42964 0.43779 0.45375 0.46161 0.46490 Eigenvalues --- 0.46743 0.46951 0.47198 0.47315 0.47738 Eigenvalues --- 0.47922 0.48297 0.49539 0.51183 0.52283 Eigenvalues --- 0.52676 0.54199 0.54702 0.56066 0.59433 Eigenvalues --- 0.63891 0.67429 1.25795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.96882919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31864236D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A59 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 -0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 -0.00000 0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 -0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10986 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D11 3.13983 0.00000 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0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.309037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995381 7.984566 6.706577 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464227 9.475805 0.054687 4 8 0 1.049265 8.394191 4.507856 5 7 0 1.082878 11.160503 5.095208 6 7 0 2.109127 10.876176 5.923567 7 7 0 2.699874 12.491267 4.453079 8 7 0 -0.529462 7.361479 6.476717 9 7 0 3.814889 4.263585 11.912350 10 6 0 3.051015 11.701038 5.500384 11 6 0 1.453045 12.115845 4.224254 12 6 0 -0.144421 10.404213 5.144752 13 6 0 -0.083990 9.167699 4.205086 14 6 0 -1.387618 8.322158 4.372803 15 6 0 -1.376691 7.099889 3.447590 16 6 0 -1.519710 7.874378 5.800286 17 6 0 -2.201388 7.296842 8.062147 18 6 0 -0.888185 7.035690 7.764751 19 6 0 3.015955 4.735884 11.210893 20 6 0 0.111701 6.450421 8.664228 21 6 0 -0.089872 6.417080 10.052485 22 6 0 0.857226 5.852494 10.892014 23 6 0 2.034405 5.315554 10.349294 24 6 0 2.251681 5.350553 8.964496 25 6 0 1.294999 5.914451 8.134171 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203946 9.323248 2.033710 28 6 0 1.350989 9.800107 0.739063 29 6 0 0.394719 10.599315 0.128562 30 6 0 -0.748827 10.926073 0.851648 31 6 0 -0.893628 10.448148 2.145099 32 1 0 4.024538 11.737388 5.970431 33 1 0 0.791155 12.502621 3.462585 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242404 8.956943 4.125575 36 1 0 -2.739523 7.104593 8.979829 37 1 0 -0.985633 6.851701 10.484775 38 1 0 0.697458 5.832048 11.965099 39 1 0 3.163561 4.934045 8.548896 40 1 0 1.454358 5.936668 7.061476 41 1 0 1.972800 8.705787 2.481432 42 1 0 0.543998 10.955181 -0.885121 43 1 0 -1.529216 11.547648 0.425439 44 1 0 -0.975088 11.056992 4.874438 45 1 0 -0.276059 10.079112 6.177955 46 1 0 -0.498528 6.482906 3.651315 47 1 0 -2.273874 6.495019 3.601591 48 1 0 -1.346505 7.412866 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893379 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621832 4.241511 4.796114 0.000000 5 N 5.414359 3.857452 5.491192 2.828179 0.000000 6 N 5.918659 5.158676 6.044079 3.047589 1.349151 7 N 7.604245 5.267276 5.338014 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352102 9 N 9.344814 12.619547 13.022891 8.918358 10.074958 10 C 7.199026 5.799408 5.911988 3.990909 2.080843 11 C 6.558803 3.964820 5.037617 3.754222 1.344717 12 C 4.052402 3.005696 5.794459 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744837 3.802891 5.648842 2.946972 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250790 17 C 1.714922 6.302491 9.520255 4.940031 5.875117 18 C 2.541726 6.310521 8.754308 4.025743 5.293925 19 C 8.184067 11.505282 12.133926 7.885543 9.078222 20 C 3.979944 7.583907 9.423986 4.683236 5.988820 21 C 4.700435 8.667904 10.762675 5.995792 6.960604 22 C 6.075047 9.888369 11.539432 6.874197 7.863132 23 C 6.759567 10.151874 11.111766 6.676144 7.916707 24 C 6.290301 9.249898 9.820772 5.529121 7.077641 25 C 4.973003 7.936149 8.906649 4.399961 6.066412 26 C 5.254858 2.375945 3.627894 2.357729 2.957912 27 C 6.423559 3.626401 2.351194 2.647352 3.572525 28 C 7.602522 4.082106 1.346418 4.033787 4.571494 29 C 7.848565 3.620325 2.355970 4.946637 5.045401 30 C 6.926736 2.346904 3.614158 4.797022 4.627948 31 C 5.594076 1.355625 4.073139 3.684588 3.621763 32 H 7.994051 6.873602 6.522681 4.708327 3.122847 33 H 6.728608 3.344501 4.855363 4.247165 2.133505 34 H 4.076662 4.769138 5.747012 0.978883 3.237588 35 H 2.859032 2.265174 6.244495 3.361237 4.105285 36 H 2.451018 7.214652 10.599991 6.001377 6.793485 37 H 4.426877 8.677913 11.294874 6.499511 7.203606 38 H 6.776610 10.749745 12.579997 7.892960 8.702665 39 H 7.115643 9.692818 9.657548 5.724759 7.417950 40 H 4.911213 7.321520 7.914570 3.567141 5.593984 41 H 6.561618 4.514828 2.592975 2.248644 3.694512 42 H 8.887386 4.508521 2.599822 5.991507 6.008068 43 H 7.368711 2.559799 4.514153 5.767060 5.364668 44 H 4.108299 2.313100 6.128543 3.364951 2.072361 45 H 3.472935 3.844877 6.735544 2.717476 2.046572 46 H 4.221834 4.646544 5.538149 2.604292 5.144472 47 H 3.518560 4.379206 6.626856 3.933374 5.938470 48 H 4.646111 3.475038 4.927585 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429585 6.390497 0.000000 9 N 9.083034 11.161485 7.616852 0.000000 10 C 1.321603 1.358164 5.710063 9.849493 0.000000 11 C 2.203381 1.322076 5.622093 11.240246 2.086644 12 C 2.430593 3.595027 3.343743 9.959108 3.466849 13 C 3.268308 4.342523 2.936185 9.932447 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704537 6.833473 3.156237 10.327114 6.707393 16 C 4.711099 6.398087 1.304307 8.879927 5.968651 17 C 5.997140 8.001861 2.305017 7.760174 7.317602 18 C 5.207992 7.321521 1.376173 6.856095 6.512306 19 C 8.153608 10.291448 6.471178 1.163359 9.006914 20 C 5.575683 7.805398 2.454857 5.389448 6.798416 21 C 6.462747 8.719620 3.724412 4.831542 7.648987 22 C 7.175660 9.430193 4.867729 3.509057 8.251536 23 C 7.107261 9.311232 5.075044 2.592278 8.082068 24 C 6.308730 8.458342 4.238823 3.509268 7.277889 25 C 5.492567 7.666722 2.858269 4.832168 6.595834 26 C 3.956525 4.229984 4.394268 11.252934 4.540608 27 C 4.285082 4.257639 5.156894 11.401962 4.591664 28 C 5.348998 4.780768 6.511810 12.710870 5.401278 29 C 6.049622 5.253063 7.185872 13.809297 6.093125 30 C 5.821920 5.226249 6.663021 13.695086 6.053934 31 C 4.845262 4.734381 5.331328 12.482713 5.328027 32 H 2.100639 2.150681 6.335916 9.550293 1.081672 33 H 3.230915 2.150446 6.104127 12.182907 3.146765 34 H 3.244099 4.993195 1.871396 8.084036 4.359061 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861121 8.893524 3.349020 7.722132 8.170935 37 H 6.824848 9.042622 4.066017 5.637493 8.040817 38 H 7.996008 10.236470 5.828107 3.490162 9.043053 39 H 6.581269 8.608271 4.881063 3.490927 7.422822 40 H 5.110998 7.163645 2.511487 5.648211 6.181770 41 H 4.071544 4.329652 4.902120 10.586249 4.387272 42 H 6.986709 5.958501 8.262183 14.807142 6.900443 43 H 6.627053 5.915869 7.425731 14.613903 6.837918 44 H 3.262782 3.967371 4.052493 10.891577 4.125059 45 H 2.527675 4.201175 2.745725 9.134523 3.762867 46 H 5.591406 6.853686 2.959011 9.579961 6.576262 47 H 6.617916 7.836976 3.472762 10.541397 7.685213 48 H 6.028815 6.809968 4.157432 11.270747 6.880025 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953170 2.505720 1.501887 2.481021 17 C 7.162897 4.732659 4.781255 3.914684 4.691806 18 C 6.620005 4.331805 4.226513 3.661932 4.345185 19 C 10.282005 8.883467 8.850535 8.888886 9.227823 20 C 7.321858 5.299508 5.225499 4.916064 5.463555 21 C 8.296071 6.323452 6.462044 6.129621 6.763635 22 C 9.167529 7.399491 7.522731 7.323843 7.871837 23 C 9.170499 7.597959 7.554992 7.514543 7.902717 24 C 8.299210 6.772830 6.532836 6.569519 6.830923 25 C 7.332784 5.582698 5.284216 5.209739 5.523335 26 C 3.187052 2.502834 1.520207 2.534758 3.001356 27 C 3.557967 3.558815 2.529397 3.631769 3.688099 28 C 4.185644 4.691619 3.804264 4.784179 4.697610 29 C 4.493841 5.048851 4.347037 5.135732 5.138076 30 C 4.199794 4.366737 3.844403 4.425716 4.666135 31 C 3.551193 3.092112 2.557070 3.118737 3.625007 32 H 3.131285 4.454136 5.157495 6.596033 7.552775 33 H 1.080664 2.847509 3.526881 4.801231 5.821451 34 H 4.365949 2.663782 1.921354 2.471824 3.048568 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081199 5.685936 5.840071 4.953262 5.697631 37 H 8.535366 6.468680 6.753613 6.299209 7.052410 38 H 9.998885 8.254125 8.482631 8.257793 8.857622 39 H 8.556088 7.242491 6.880341 7.045019 7.164362 40 H 6.799416 5.117507 4.578759 4.582178 4.735830 41 H 3.864722 3.802703 2.723001 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109395 43 H 4.862893 5.049457 4.694525 5.099561 5.379519 44 H 2.727589 1.090503 2.193517 2.810896 4.225618 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988899 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532207 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201821 6.704983 27 C 4.868740 7.214199 6.515733 10.418635 7.308208 28 C 6.129056 8.515473 7.875036 11.750646 8.692783 29 C 6.577140 8.977074 8.523887 12.808932 9.494789 30 C 5.864821 8.201984 7.933820 12.641438 9.044798 31 C 4.514052 6.830257 6.574602 11.406288 7.713076 32 H 6.759474 7.928170 7.032809 8.803450 7.107662 33 H 5.676758 7.563823 7.156547 11.194115 8.009237 34 H 2.412189 4.131125 3.107942 7.020672 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646335 6.839396 42 H 7.644927 10.048591 9.603845 13.824028 10.567393 43 H 6.510145 8.765870 8.639108 13.541962 9.826087 44 H 3.358994 5.079766 4.953013 9.799769 6.063341 45 H 2.559327 3.872737 3.486408 8.044744 4.415802 46 H 2.756281 4.797673 4.168664 8.517681 5.050023 47 H 2.702898 4.532630 4.420900 9.432832 5.596718 48 H 3.435155 5.726819 5.396808 10.189066 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967883 8.999522 8.949005 7.849221 6.649392 27 C 8.626734 9.520289 9.268236 8.057037 6.988835 28 C 10.013030 10.904580 10.627079 9.395079 8.353986 29 C 10.780082 11.772770 11.621964 10.443732 9.319239 30 C 10.267455 11.363519 11.376712 10.291150 9.073517 31 C 8.911918 10.034642 10.110673 9.076487 7.823904 32 H 7.867479 8.299748 8.023404 7.273177 6.785187 33 H 9.013146 9.971207 10.031269 9.140910 8.092068 34 H 5.029529 5.920310 5.767781 4.661059 3.470607 35 H 6.797982 8.064118 8.383643 7.524493 6.151326 36 H 2.940054 4.261551 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877715 3.395877 2.144933 1.084695 41 H 8.173961 8.951183 8.567422 7.305168 6.340696 42 H 11.858641 12.838864 12.658545 11.460496 10.359565 43 H 11.003384 12.152328 12.248318 11.207795 9.956588 44 H 7.008892 8.164275 8.484998 7.726840 6.498067 45 H 5.334523 6.432029 6.740163 6.042645 4.862038 46 H 6.414539 7.393457 7.255438 6.088987 4.861674 47 H 6.811018 7.960332 8.092212 7.109937 5.798119 48 H 7.817978 8.910324 8.888738 7.764258 6.488117 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411246 6.186124 6.971244 7.045934 33 H 3.029891 3.510055 3.877443 3.859461 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102054 36 H 7.271798 8.289871 9.586882 10.019056 9.199669 37 H 8.272313 9.073218 10.446616 11.099600 10.462013 38 H 9.975137 10.539331 11.924616 12.764094 12.310549 39 H 8.075062 8.096471 9.378564 10.519686 10.509938 40 H 5.840175 6.067130 7.410111 8.421900 8.264995 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908332 4.960764 4.031275 45 H 3.453177 4.465032 5.683896 6.108658 5.413908 46 H 3.330017 3.685460 4.785995 5.491129 5.257615 47 H 4.009170 4.748934 5.679552 6.002380 5.433434 48 H 2.665080 3.207652 3.966910 4.283439 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986979 4.937438 0.000000 35 H 2.822264 7.099925 4.713159 3.478064 0.000000 36 H 7.829446 8.733373 8.487896 5.171034 5.219397 37 H 9.082570 8.327728 9.187003 5.558390 6.815492 38 H 10.966874 9.048676 10.807316 6.942560 8.936771 39 H 9.374152 7.326339 9.422431 4.961490 8.060640 40 H 7.073701 6.437745 7.516887 2.702942 5.604250 41 H 3.371253 5.057011 4.095717 3.176298 4.531470 42 H 3.392062 7.728169 4.621493 6.934235 6.071578 43 H 2.137780 7.850295 3.939587 6.552772 4.572898 44 H 2.797609 5.163371 2.683801 3.641946 2.564584 45 H 4.096523 4.613902 3.792832 2.552915 3.055820 46 H 4.260040 7.310679 6.159210 2.615238 3.063802 47 H 4.433247 8.530173 6.745740 3.861944 2.517264 48 H 3.079506 7.764837 5.621639 3.716988 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304235 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731750 9.991237 7.242794 5.377137 42 H 11.087190 12.184122 13.834673 11.494210 9.442596 43 H 9.715100 11.114748 13.068662 11.478347 9.188134 44 H 5.965645 7.011452 8.965206 8.253516 6.074788 45 H 4.771469 5.428478 7.244055 6.627523 4.575456 46 H 5.813916 6.860718 8.424548 6.308420 3.967536 47 H 5.432666 7.011776 8.900371 7.515195 5.116862 48 H 6.732064 8.111576 9.907311 8.017840 5.634445 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539567 7.164288 6.067820 1.773145 0.000000 46 H 3.523817 6.455026 6.092636 4.758719 4.400693 47 H 4.916960 6.925607 6.014277 4.911068 4.845064 48 H 3.563137 5.188305 4.586000 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573802063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029729127 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3619 723. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 -0.000003002 -0.000001864 2 9 -0.000000476 -0.000001604 -0.000000946 3 9 0.000002151 0.000002593 0.000001264 4 8 0.000000642 0.000000754 0.000000406 5 7 -0.000002031 0.000000726 0.000000858 6 7 -0.000002312 0.000001509 0.000001245 7 7 -0.000002745 0.000002270 0.000001801 8 7 0.000000358 -0.000000871 -0.000000683 9 7 0.000000161 0.000001986 0.000001268 10 6 -0.000002744 0.000002190 0.000002018 11 6 -0.000002487 0.000000958 0.000001159 12 6 -0.000001363 -0.000000324 -0.000000002 13 6 0.000000046 -0.000000126 -0.000000159 14 6 0.000000778 -0.000001269 -0.000000979 15 6 0.000002288 -0.000001152 -0.000001138 16 6 0.000000494 -0.000001686 -0.000001035 17 6 -0.000000348 -0.000002566 -0.000001553 18 6 0.000000068 -0.000001357 -0.000000899 19 6 -0.000000033 0.000001518 0.000000768 20 6 0.000000020 -0.000000657 -0.000000480 21 6 -0.000000673 -0.000001068 -0.000000506 22 6 -0.000000608 -0.000000406 -0.000000140 23 6 0.000000165 0.000000680 0.000000472 24 6 0.000000793 0.000001124 0.000000669 25 6 0.000000785 0.000000426 0.000000145 26 6 0.000000517 0.000000145 0.000000003 27 6 0.000001147 0.000001237 0.000000628 28 6 0.000001420 0.000001581 0.000000758 29 6 0.000001139 0.000000837 0.000000312 30 6 0.000000424 -0.000000238 -0.000000187 31 6 0.000000151 -0.000000553 -0.000000368 32 1 -0.000002976 0.000003074 0.000002472 33 1 -0.000002292 0.000000710 0.000000819 34 1 0.000000569 0.000000444 0.000000180 35 1 0.000000353 -0.000001999 -0.000001327 36 1 -0.000000725 -0.000003135 -0.000001862 37 1 -0.000001312 -0.000001891 -0.000000954 38 1 -0.000001246 -0.000000670 -0.000000220 39 1 0.000001376 0.000001981 0.000000992 40 1 0.000001348 0.000000735 0.000000226 41 1 0.000001452 0.000001835 0.000000903 42 1 0.000001359 0.000001120 0.000000468 43 1 0.000000149 -0.000000835 -0.000000559 44 1 -0.000001845 -0.000001034 -0.000000311 45 1 -0.000001695 -0.000000634 -0.000000133 46 1 0.000002713 -0.000000437 -0.000000750 47 1 0.000002730 -0.000001941 -0.000001706 48 1 0.000002597 -0.000000978 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000040 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= 3.64D-12 DEPred=-6.31D-12 R=-5.77D-01 Trust test=-5.77D-01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00218 0.00280 0.00320 0.00432 0.00771 Eigenvalues --- 0.00866 0.00962 0.01464 0.01583 0.01655 Eigenvalues --- 0.01809 0.01898 0.02047 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02233 Eigenvalues --- 0.02237 0.02242 0.02265 0.02290 0.02435 Eigenvalues --- 0.02485 0.02547 0.03050 0.03383 0.04681 Eigenvalues --- 0.04777 0.04895 0.05243 0.05489 0.05554 Eigenvalues --- 0.05635 0.06029 0.06155 0.06751 0.07253 Eigenvalues --- 0.07352 0.08464 0.08503 0.09362 0.12723 Eigenvalues --- 0.15203 0.15697 0.15748 0.15911 0.15982 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16018 0.16096 0.16168 0.16943 0.18510 Eigenvalues --- 0.19254 0.20530 0.21261 0.22012 0.22106 Eigenvalues --- 0.22582 0.22952 0.23392 0.23643 0.23978 Eigenvalues --- 0.24227 0.24725 0.24947 0.24979 0.25021 Eigenvalues --- 0.25195 0.25464 0.25818 0.25961 0.26926 Eigenvalues --- 0.27875 0.28820 0.29626 0.30160 0.30507 Eigenvalues --- 0.31813 0.33518 0.34390 0.34454 0.34566 Eigenvalues --- 0.34601 0.34776 0.34884 0.34968 0.35296 Eigenvalues --- 0.35361 0.35390 0.35419 0.35430 0.35455 Eigenvalues --- 0.35658 0.35913 0.35966 0.36561 0.37192 Eigenvalues --- 0.40616 0.41395 0.42200 0.42301 0.42725 Eigenvalues --- 0.42945 0.43809 0.45375 0.46290 0.46518 Eigenvalues --- 0.46757 0.47024 0.47189 0.47356 0.47747 Eigenvalues --- 0.47956 0.48385 0.49547 0.51339 0.52342 Eigenvalues --- 0.52605 0.54213 0.54678 0.56084 0.59499 Eigenvalues --- 0.64027 0.67471 1.25764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.72469273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17757994D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 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 0.000184 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.597536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984554 6.706573 2 9 0 -2.013901 10.796834 2.824175 3 9 0 2.464202 9.475781 0.054669 4 8 0 1.049262 8.394194 4.507851 5 7 0 1.082891 11.160495 5.095212 6 7 0 2.109124 10.876169 5.923591 7 7 0 2.699913 12.491230 4.453087 8 7 0 -0.529462 7.361489 6.476718 9 7 0 3.814897 4.263612 11.912356 10 6 0 3.051028 11.701013 5.500410 11 6 0 1.453083 12.115819 4.224248 12 6 0 -0.144417 10.404219 5.144751 13 6 0 -0.083993 9.167704 4.205084 14 6 0 -1.387622 8.322166 4.372804 15 6 0 -1.376702 7.099898 3.447590 16 6 0 -1.519712 7.874384 5.800287 17 6 0 -2.201393 7.296828 8.062141 18 6 0 -0.888187 7.035689 7.764750 19 6 0 3.015963 4.735906 11.210897 20 6 0 0.111701 6.450425 8.664228 21 6 0 -0.089894 6.417040 10.052480 22 6 0 0.857206 5.852460 10.892010 23 6 0 2.034411 5.315570 10.349296 24 6 0 2.251709 5.350612 8.964503 25 6 0 1.295023 5.914502 8.134177 26 6 0 0.063127 9.644429 2.769076 27 6 0 1.203933 9.323241 2.033700 28 6 0 1.350971 9.800095 0.739051 29 6 0 0.394703 10.599308 0.128554 30 6 0 -0.748836 10.926076 0.851646 31 6 0 -0.893632 10.448156 2.145100 32 1 0 4.024545 11.737358 5.970472 33 1 0 0.791209 12.502590 3.462563 34 1 0 0.849606 7.941607 5.352549 35 1 0 -2.242406 8.956954 4.125580 36 1 0 -2.739532 7.104572 8.979820 37 1 0 -0.985675 6.851622 10.484767 38 1 0 0.697420 5.831980 11.965092 39 1 0 3.163608 4.934142 8.548907 40 1 0 1.454401 5.936752 7.061486 41 1 0 1.972784 8.705774 2.481419 42 1 0 0.543978 10.955170 -0.885131 43 1 0 -1.529223 11.547656 0.425440 44 1 0 -0.975077 11.057005 4.874437 45 1 0 -0.276060 10.079116 6.177952 46 1 0 -0.498539 6.482913 3.651310 47 1 0 -2.273885 6.495030 3.601595 48 1 0 -1.346519 7.412876 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893389 0.000000 3 F 8.733768 5.428512 0.000000 4 O 4.621836 4.241510 4.796115 0.000000 5 N 5.414373 3.857458 5.491207 2.828169 0.000000 6 N 5.918659 5.158683 6.044123 3.047593 1.349150 7 N 7.604259 5.267292 5.338031 4.417391 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352090 9 N 9.344814 12.619545 13.022897 8.918360 10.074934 10 C 7.199030 5.799421 5.912032 3.990901 2.080843 11 C 6.558824 3.964833 5.037614 3.754196 1.344717 12 C 4.052419 3.005693 5.794465 2.422954 1.442461 13 C 4.016654 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985709 5.900311 2.441686 3.831634 15 C 3.744827 3.802894 5.648829 2.946974 5.025207 16 C 1.735255 4.200260 7.172738 2.922365 4.250788 17 C 1.714922 6.302499 9.520254 4.940035 5.875127 18 C 2.541727 6.310525 8.754308 4.025746 5.293921 19 C 8.184068 11.505280 12.133931 7.885544 9.078199 20 C 3.979944 7.583909 9.423988 4.683239 5.988809 21 C 4.700434 8.667918 10.762692 5.995809 6.960625 22 C 6.075046 9.888380 11.539448 6.874211 7.863144 23 C 6.759569 10.151873 11.111770 6.676146 7.916687 24 C 6.290303 9.249886 9.820760 5.529106 7.077590 25 C 4.973005 7.936136 8.906634 4.399944 6.066361 26 C 5.254862 2.375945 3.627894 2.357730 2.957919 27 C 6.423559 3.626400 2.351194 2.647352 3.572536 28 C 7.602522 4.082106 1.346417 4.033788 4.571510 29 C 7.848566 3.620325 2.355970 4.946637 5.045417 30 C 6.926739 2.346904 3.614158 4.797022 4.627962 31 C 5.594082 1.355625 4.073139 3.684589 3.621773 32 H 7.994050 6.873616 6.522739 4.708324 3.122847 33 H 6.728638 3.344515 4.855329 4.247133 2.133505 34 H 4.076665 4.769137 5.747012 0.978883 3.237574 35 H 2.859033 2.265178 6.244490 3.361237 4.105288 36 H 2.451016 7.214660 10.599991 6.001383 6.793498 37 H 4.426875 8.677939 11.294902 6.499540 7.203656 38 H 6.776608 10.749763 12.580023 7.892982 8.702695 39 H 7.115646 9.692797 9.657523 5.724731 7.417874 40 H 4.911218 7.321497 7.914538 3.567101 5.593902 41 H 6.561617 4.514828 2.592975 2.248645 3.694520 42 H 8.887386 4.508521 2.599822 5.991508 6.008085 43 H 7.368715 2.559799 4.514153 5.767061 5.364682 44 H 4.108325 2.313097 6.128546 3.364951 2.072362 45 H 3.472949 3.844871 6.735551 2.717476 2.046571 46 H 4.221825 4.646546 5.538133 2.604294 5.144468 47 H 3.518542 4.379212 6.626842 3.933374 5.938468 48 H 4.646102 3.475041 4.927571 3.338100 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429567 6.390476 0.000000 9 N 9.082999 11.161433 7.616853 0.000000 10 C 1.321603 1.358164 5.710040 9.849441 0.000000 11 C 2.203381 1.322076 5.622078 11.240210 2.086644 12 C 2.430592 3.595027 3.343741 9.959101 3.466848 13 C 3.268315 4.342518 2.936185 9.932448 4.233661 14 C 4.599468 5.839133 2.466941 10.019128 5.691196 15 C 5.704541 6.833467 3.156242 10.327124 6.707393 16 C 4.711090 6.398081 1.304307 8.879928 5.968641 17 C 5.997136 8.001867 2.305017 7.760174 7.317598 18 C 5.207977 7.321509 1.376174 6.856096 6.512288 19 C 8.153574 10.291400 6.471179 1.163359 9.006864 20 C 5.575661 7.805374 2.454857 5.389449 6.798387 21 C 6.462757 8.719633 3.724416 4.831541 7.648994 22 C 7.175663 9.430194 4.867733 3.509057 8.251532 23 C 7.107229 9.311190 5.075045 2.592278 8.082023 24 C 6.308665 8.458261 4.238822 3.509268 7.277805 25 C 5.492502 7.666647 2.858266 4.832168 6.595755 26 C 3.956546 4.229989 4.394267 11.252935 4.540625 27 C 4.285115 4.257645 5.156892 11.401966 4.591692 28 C 5.349037 4.780786 6.511809 12.710874 5.401317 29 C 6.049657 5.253089 7.185871 13.809300 6.093165 30 C 5.821946 5.226275 6.663021 13.695087 6.053966 31 C 4.845280 4.734398 5.331328 12.482713 5.328049 32 H 2.100638 2.150681 6.335890 9.550227 1.081672 33 H 3.230915 2.150446 6.104116 12.182876 3.146765 34 H 3.244091 4.993168 1.871396 8.084038 4.359043 35 H 5.084491 6.084808 3.317761 10.924846 6.118862 36 H 6.861119 8.893535 3.349020 7.722135 8.170934 37 H 6.824887 9.042671 4.066024 5.637491 8.040857 38 H 7.996029 10.236493 5.828111 3.490161 9.043071 39 H 6.581177 8.608155 4.881059 3.490928 7.422705 40 H 5.110900 7.163534 2.511481 5.648211 6.181657 41 H 4.071579 4.329650 4.902118 10.586254 4.387297 42 H 6.986746 5.958532 8.262181 14.807145 6.900486 43 H 6.627076 5.915899 7.425732 14.613903 6.837949 44 H 3.262778 3.967377 4.052496 10.891573 4.125059 45 H 2.527666 4.201174 2.745719 9.134517 3.762861 46 H 5.591410 6.853671 2.959017 9.579974 6.576257 47 H 6.617916 7.836971 3.472765 10.541406 7.685211 48 H 6.028826 6.809967 4.157437 11.270759 6.880032 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324808 1.554218 0.000000 14 C 4.741674 2.544878 1.562854 0.000000 15 C 5.811225 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953173 2.505721 1.501887 2.481021 17 C 7.162911 4.732673 4.781261 3.914684 4.691800 18 C 6.620001 4.331811 4.226516 3.661933 4.345185 19 C 10.281972 8.883462 8.850535 8.888888 9.227832 20 C 7.321845 5.299509 5.225501 4.916066 5.463558 21 C 8.296092 6.323478 6.462061 6.129627 6.763634 22 C 9.167539 7.399510 7.522745 7.323849 7.871839 23 C 9.170471 7.597956 7.554993 7.514545 7.902725 24 C 8.299147 6.772804 6.532823 6.569518 6.830937 25 C 7.332724 5.582670 5.284201 5.209737 5.523348 26 C 3.187048 2.502835 1.520207 2.534757 3.001354 27 C 3.557959 3.558820 2.529398 3.631765 3.688090 28 C 4.185643 4.691625 3.804264 4.784175 4.697600 29 C 4.493850 5.048855 4.347037 5.135729 5.138068 30 C 4.199807 4.366739 3.844403 4.425714 4.666131 31 C 3.551201 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157500 6.596031 7.552777 33 H 1.080664 2.847510 3.526866 4.801228 5.821438 34 H 4.365924 2.663779 1.921353 2.471824 3.048571 35 H 4.862592 2.744968 2.170135 1.093037 2.158187 36 H 8.081218 5.685952 5.840078 4.953261 5.697622 37 H 8.535420 6.468727 6.753643 6.299219 7.052404 38 H 9.998916 8.254157 8.482652 8.257800 8.857620 39 H 8.555995 7.242447 6.880317 7.045015 7.164380 40 H 6.799322 5.117455 4.578727 4.582172 4.735852 41 H 3.864706 3.802709 2.723001 3.875155 3.838148 42 H 5.317831 6.094006 5.431360 6.189480 6.109386 43 H 4.862911 5.049459 4.694525 5.099560 5.379517 44 H 2.727598 1.090503 2.193518 2.810902 4.225623 45 H 3.309841 1.091112 2.181690 2.753362 4.188321 46 H 5.988882 4.210986 2.772475 2.166535 1.092402 47 H 6.772832 4.711446 3.507565 2.172246 1.092942 48 H 5.768954 4.233567 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716925 3.032145 2.500742 3.716784 1.403211 22 C 5.971898 4.410146 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942887 3.760032 2.451169 2.424746 25 C 4.148603 3.760444 2.481923 3.717113 1.403004 26 C 3.850542 6.217380 5.715529 10.201822 6.704985 27 C 4.868737 7.214201 6.515734 10.418638 7.308210 28 C 6.129053 8.515474 7.875037 11.750649 8.692785 29 C 6.577138 8.977076 8.523888 12.808934 9.494790 30 C 5.864821 8.201988 7.933822 12.641439 9.044800 31 C 4.514053 6.830263 6.574605 11.406288 7.713078 32 H 6.759461 7.928158 7.032785 8.803387 7.107625 33 H 5.676760 7.563845 7.156549 11.194087 8.009229 34 H 2.412188 4.131129 3.107945 7.020674 3.706122 35 H 2.121058 4.272495 4.332289 9.781074 5.694193 36 H 3.491419 1.081060 2.215541 6.611657 2.942284 37 H 4.824478 2.746870 2.727981 4.584389 2.163229 38 H 6.862354 5.077590 4.648219 2.673168 3.408995 39 H 6.175226 5.882385 4.631246 2.673440 3.409773 40 H 3.767012 4.026903 2.681410 4.593269 2.153018 41 H 4.889133 7.110088 6.236019 9.646339 6.839398 42 H 7.644924 10.048592 9.603846 13.824031 10.567395 43 H 6.510146 8.765875 8.639111 13.541962 9.826088 44 H 3.359003 5.079788 4.953024 9.799766 6.063347 45 H 2.559325 3.872752 3.486413 8.044739 4.415804 46 H 2.756281 4.797667 4.168665 8.517694 5.050029 47 H 2.702895 4.532617 4.420897 9.432841 5.596719 48 H 3.435155 5.726813 5.396809 10.189076 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967900 8.999536 8.949006 7.849208 6.649378 27 C 8.626751 9.520304 9.268239 8.057024 6.988820 28 C 10.013048 10.904596 10.627082 9.395067 8.353972 29 C 10.780098 11.772785 11.621966 10.443720 9.319226 30 C 10.267471 11.363532 11.376713 10.291138 9.073504 31 C 8.911934 10.034655 10.110673 9.076475 7.823891 32 H 7.867477 8.299735 8.023348 7.273081 6.785098 33 H 9.013172 9.971222 10.031247 9.140853 8.092015 34 H 5.029545 5.920323 5.767783 4.661047 3.470591 35 H 6.797986 8.064122 8.383644 7.524490 6.151322 36 H 2.940048 4.261547 5.278875 5.290473 4.290573 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173978 8.951199 8.567426 7.305156 6.340681 42 H 11.858657 12.838879 12.658548 11.460484 10.359551 43 H 11.003399 12.152341 12.248318 11.207783 9.956576 44 H 7.008920 8.164297 8.484997 7.726818 6.498045 45 H 5.334550 6.432049 6.740160 6.042618 4.862008 46 H 6.414539 7.393460 7.255449 6.089006 4.861692 47 H 6.811008 7.960326 8.092219 7.109956 5.798139 48 H 7.817979 8.910328 8.888747 7.764271 6.488129 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506553 5.411283 6.186174 6.971292 7.045972 33 H 3.029870 3.510022 3.877413 3.859445 3.416726 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048133 5.009175 5.062399 4.102053 36 H 7.271802 8.289873 9.586884 10.019058 9.199673 37 H 8.272342 9.073247 10.446645 11.099628 10.462040 38 H 9.975159 10.539355 11.924641 12.764117 12.310571 39 H 8.075038 8.096446 9.378539 10.519662 10.509915 40 H 5.840145 6.067097 7.410081 8.421872 8.264969 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977915 4.908334 4.960765 4.031274 45 H 3.453178 4.465036 5.683901 6.108661 5.413907 46 H 3.330013 3.685449 4.785983 5.491120 5.257610 47 H 4.009168 4.748925 5.679542 6.002372 5.433431 48 H 2.665078 3.207643 3.966899 4.283430 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362702 0.000000 33 H 2.965653 4.162889 0.000000 34 H 4.428250 4.986962 4.937411 0.000000 35 H 2.822265 7.099926 4.713168 3.478063 0.000000 36 H 7.829451 8.733363 8.487925 5.171038 5.219397 37 H 9.082598 8.327760 9.187062 5.558416 6.815501 38 H 10.966895 9.048686 10.807351 6.942579 8.936777 39 H 9.374129 7.326206 9.422345 4.961467 8.060634 40 H 7.073675 6.437623 7.516801 2.702903 5.604243 41 H 3.371253 5.057046 4.095678 3.176298 4.531467 42 H 3.392062 7.728224 4.621479 6.934235 6.071576 43 H 2.137780 7.850331 3.939596 6.552772 4.572899 44 H 2.797609 5.163370 2.683816 3.641945 2.564591 45 H 4.096521 4.613894 3.792839 2.552912 3.055814 46 H 4.260037 7.310677 6.159187 2.615243 3.063802 47 H 4.433248 8.530171 6.745733 3.861945 2.517265 48 H 3.079505 7.764848 5.621624 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726942 2.462487 0.000000 39 H 6.304246 4.963953 4.307959 0.000000 40 H 4.757403 4.302303 4.962797 2.477708 0.000000 41 H 8.185292 8.731778 9.991261 7.242768 5.377101 42 H 11.087191 12.184151 13.834697 11.494186 9.442569 43 H 9.715105 11.114776 13.068682 11.478325 9.188110 44 H 5.965669 7.011502 8.965240 8.253478 6.074746 45 H 4.771486 5.428529 7.244088 6.627480 4.575402 46 H 5.813908 6.860713 8.424547 6.308444 3.967564 47 H 5.432649 7.011755 8.900358 7.515225 5.116897 48 H 6.732056 8.111573 9.907312 8.017857 5.634463 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465950 5.957392 4.510143 0.000000 45 H 4.539573 7.164291 6.067819 1.773145 0.000000 46 H 3.523804 6.455015 6.092632 4.758723 4.400692 47 H 4.916949 6.925598 6.014276 4.911074 4.845059 48 H 3.563128 5.188295 4.585997 4.420079 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573153433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029080762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000024 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3587 3421. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000170 -0.000003057 -0.000001861 2 9 -0.000000407 -0.000001638 -0.000000993 3 9 0.000002233 0.000002602 0.000001206 4 8 0.000000660 0.000000757 0.000000098 5 7 -0.000002215 0.000000932 0.000000694 6 7 -0.000001954 0.000001410 0.000001306 7 7 -0.000002849 0.000002096 0.000001824 8 7 0.000000272 -0.000000789 -0.000000673 9 7 0.000000034 0.000002059 0.000001149 10 6 -0.000002723 0.000002259 0.000002058 11 6 -0.000002422 0.000001114 0.000001262 12 6 -0.000001510 -0.000000630 -0.000000083 13 6 0.000000245 -0.000000014 -0.000000218 14 6 0.000000736 -0.000001371 -0.000000870 15 6 0.000002326 -0.000001009 -0.000000985 16 6 0.000000390 -0.000001747 -0.000001181 17 6 -0.000000510 -0.000002434 -0.000001658 18 6 0.000000086 -0.000001470 -0.000000811 19 6 0.000000335 0.000001306 0.000001068 20 6 0.000000071 -0.000000677 -0.000000284 21 6 -0.000000748 -0.000000982 -0.000000718 22 6 -0.000000474 -0.000000426 -0.000000168 23 6 -0.000000135 0.000000813 0.000000493 24 6 0.000000757 0.000001116 0.000000501 25 6 0.000000778 0.000000393 0.000000136 26 6 0.000000439 0.000000175 0.000000097 27 6 0.000001315 0.000001242 0.000000494 28 6 0.000001223 0.000001570 0.000000991 29 6 0.000001181 0.000000869 0.000000248 30 6 0.000000559 -0.000000266 -0.000000274 31 6 -0.000000060 -0.000000518 -0.000000248 32 1 -0.000003002 0.000003099 0.000002446 33 1 -0.000002309 0.000000710 0.000000854 34 1 0.000000605 0.000000309 0.000000416 35 1 0.000000323 -0.000001955 -0.000001341 36 1 -0.000000604 -0.000003153 -0.000001839 37 1 -0.000001289 -0.000001837 -0.000000963 38 1 -0.000001214 -0.000000646 -0.000000191 39 1 0.000001380 0.000001919 0.000001015 40 1 0.000001305 0.000000709 0.000000201 41 1 0.000001443 0.000001836 0.000000915 42 1 0.000001341 0.000001118 0.000000506 43 1 0.000000126 -0.000000839 -0.000000558 44 1 -0.000001855 -0.000000983 -0.000000448 45 1 -0.000001716 -0.000000540 -0.000000025 46 1 0.000002703 -0.000000449 -0.000000766 47 1 0.000002703 -0.000001999 -0.000001737 48 1 0.000002599 -0.000000981 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000061 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 49 DE= 1.05D-11 DEPred=-1.60D-11 R=-6.55D-01 Trust test=-6.55D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00296 0.00331 0.00464 0.00675 Eigenvalues --- 0.00874 0.00966 0.01491 0.01575 0.01654 Eigenvalues --- 0.01809 0.01899 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02233 Eigenvalues --- 0.02238 0.02241 0.02272 0.02289 0.02434 Eigenvalues --- 0.02488 0.02565 0.03049 0.03382 0.04684 Eigenvalues --- 0.04783 0.04901 0.05241 0.05475 0.05549 Eigenvalues --- 0.05635 0.06027 0.06174 0.06721 0.07241 Eigenvalues --- 0.07291 0.08453 0.08500 0.09365 0.12687 Eigenvalues --- 0.14919 0.15721 0.15736 0.15905 0.15983 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16019 0.16101 0.16152 0.16869 0.18485 Eigenvalues --- 0.19206 0.20633 0.21249 0.22012 0.22166 Eigenvalues --- 0.22632 0.22960 0.23379 0.23639 0.23967 Eigenvalues --- 0.24260 0.24726 0.24955 0.24980 0.25022 Eigenvalues --- 0.25194 0.25470 0.25822 0.25972 0.26997 Eigenvalues --- 0.27801 0.28812 0.29625 0.30159 0.30490 Eigenvalues --- 0.31828 0.33542 0.34388 0.34453 0.34562 Eigenvalues --- 0.34601 0.34777 0.34881 0.34961 0.35295 Eigenvalues --- 0.35361 0.35390 0.35412 0.35431 0.35454 Eigenvalues --- 0.35657 0.35913 0.35967 0.36568 0.37168 Eigenvalues --- 0.40714 0.41400 0.42094 0.42305 0.42663 Eigenvalues --- 0.42925 0.43752 0.45375 0.46264 0.46470 Eigenvalues --- 0.46745 0.46977 0.47183 0.47311 0.47749 Eigenvalues --- 0.47982 0.48257 0.49539 0.51279 0.52277 Eigenvalues --- 0.52648 0.54184 0.54714 0.56091 0.59458 Eigenvalues --- 0.63908 0.67461 1.25788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.79737518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31176161D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.883420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706576 2 9 0 -2.013902 10.796819 2.824169 3 9 0 2.464226 9.475804 0.054687 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082879 11.160501 5.095209 6 7 0 2.109128 10.876172 5.923568 7 7 0 2.699877 12.491263 4.453081 8 7 0 -0.529462 7.361479 6.476717 9 7 0 3.814891 4.263591 11.912351 10 6 0 3.051017 11.701033 5.500386 11 6 0 1.453048 12.115843 4.224255 12 6 0 -0.144421 10.404213 5.144752 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322158 4.372803 15 6 0 -1.376693 7.099890 3.447590 16 6 0 -1.519711 7.874378 5.800286 17 6 0 -2.201389 7.296839 8.062146 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015957 4.735889 11.210893 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089873 6.417079 10.052484 22 6 0 0.857226 5.852494 10.892014 23 6 0 2.034406 5.315558 10.349294 24 6 0 2.251684 5.350558 8.964496 25 6 0 1.295000 5.914454 8.134171 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323248 2.033710 28 6 0 1.350988 9.800107 0.739063 29 6 0 0.394718 10.599316 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024540 11.737382 5.970433 33 1 0 0.791158 12.502620 3.462586 34 1 0 0.849607 7.941600 5.352551 35 1 0 -2.242405 8.956943 4.125576 36 1 0 -2.739525 7.104588 8.979828 37 1 0 -0.985635 6.851698 10.484774 38 1 0 0.697457 5.832047 11.965098 39 1 0 3.163564 4.934052 8.548897 40 1 0 1.454360 5.936673 7.061477 41 1 0 1.972798 8.705786 2.481431 42 1 0 0.543998 10.955182 -0.885120 43 1 0 -1.529216 11.547650 0.425440 44 1 0 -0.975087 11.056992 4.874438 45 1 0 -0.276060 10.079112 6.177955 46 1 0 -0.498530 6.482906 3.651314 47 1 0 -2.273876 6.495020 3.601590 48 1 0 -1.346506 7.412868 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857453 5.491192 2.828179 0.000000 6 N 5.918660 5.158677 6.044079 3.047588 1.349151 7 N 7.604247 5.267277 5.338014 4.417412 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352100 9 N 9.344813 12.619546 13.022890 8.918357 10.074953 10 C 7.199027 5.799409 5.911988 3.990908 2.080843 11 C 6.558806 3.964821 5.037617 3.754221 1.344717 12 C 4.052405 3.005696 5.794459 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985707 5.900316 2.441686 3.831635 15 C 3.744836 3.802891 5.648842 2.946972 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250790 17 C 1.714922 6.302493 9.520255 4.940031 5.875119 18 C 2.541726 6.310522 8.754308 4.025743 5.293924 19 C 8.184067 11.505281 12.133925 7.885542 9.078217 20 C 3.979944 7.583907 9.423986 4.683236 5.988817 21 C 4.700435 8.667904 10.762675 5.995792 6.960602 22 C 6.075047 9.888369 11.539431 6.874197 7.863129 23 C 6.759567 10.151873 11.111766 6.676144 7.916702 24 C 6.290301 9.249897 9.820770 5.529119 7.077636 25 C 4.973003 7.936148 8.906647 4.399960 6.066407 26 C 5.254859 2.375945 3.627894 2.357729 2.957913 27 C 6.423559 3.626401 2.351194 2.647351 3.572525 28 C 7.602523 4.082106 1.346418 4.033786 4.571495 29 C 7.848566 3.620325 2.355970 4.946636 5.045401 30 C 6.926737 2.346904 3.614158 4.797021 4.627949 31 C 5.594077 1.355625 4.073139 3.684588 3.621764 32 H 7.994053 6.873603 6.522681 4.708326 3.122848 33 H 6.728611 3.344502 4.855363 4.247164 2.133505 34 H 4.076662 4.769138 5.747011 0.978883 3.237587 35 H 2.859032 2.265175 6.244495 3.361237 4.105286 36 H 2.451018 7.214654 10.599992 6.001378 6.793487 37 H 4.426877 8.677913 11.294874 6.499512 7.203606 38 H 6.776610 10.749745 12.579998 7.892960 8.702664 39 H 7.115643 9.692817 9.657546 5.724756 7.417943 40 H 4.911213 7.321519 7.914567 3.567138 5.593978 41 H 6.561618 4.514828 2.592975 2.248644 3.694512 42 H 8.887387 4.508521 2.599822 5.991507 6.008069 43 H 7.368712 2.559799 4.514153 5.767060 5.364669 44 H 4.108303 2.313100 6.128542 3.364951 2.072361 45 H 3.472937 3.844877 6.735544 2.717477 2.046572 46 H 4.221833 4.646544 5.538148 2.604292 5.144472 47 H 3.518557 4.379207 6.626855 3.933374 5.938470 48 H 4.646110 3.475038 4.927584 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390494 0.000000 9 N 9.083027 11.161476 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849484 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343742 9.959105 3.466849 13 C 3.268308 4.342523 2.936185 9.932446 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704536 6.833472 3.156238 10.327115 6.707392 16 C 4.711098 6.398087 1.304307 8.879926 5.968650 17 C 5.997141 8.001862 2.305017 7.760174 7.317602 18 C 5.207990 7.321519 1.376173 6.856095 6.512304 19 C 8.153602 10.291441 6.471178 1.163359 9.006906 20 C 5.575679 7.805394 2.454857 5.389448 6.798411 21 C 6.462745 8.719618 3.724412 4.831541 7.648985 22 C 7.175657 9.430189 4.867729 3.509057 8.251532 23 C 7.107255 9.311226 5.075044 2.592278 8.082061 24 C 6.308723 8.458334 4.238823 3.509268 7.277879 25 C 5.492560 7.666715 2.858269 4.832167 6.595826 26 C 3.956526 4.229984 4.394267 11.252932 4.540608 27 C 4.285082 4.257638 5.156893 11.401961 4.591664 28 C 5.348998 4.780768 6.511810 12.710869 5.401279 29 C 6.049623 5.253064 7.185872 13.809296 6.093127 30 C 5.821921 5.226250 6.663021 13.695084 6.053935 31 C 4.845263 4.734382 5.331327 12.482712 5.328028 32 H 2.100639 2.150681 6.335912 9.550282 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244097 4.993193 1.871396 8.084035 4.359059 35 H 5.084491 6.084803 3.317761 10.924846 6.118860 36 H 6.861122 8.893525 3.349020 7.722132 8.170936 37 H 6.824848 9.042622 4.066017 5.637493 8.040817 38 H 7.996006 10.236467 5.828107 3.490162 9.043050 39 H 6.581260 8.608260 4.881063 3.490926 7.422810 40 H 5.110989 7.163636 2.511487 5.648211 6.181760 41 H 4.071544 4.329652 4.902119 10.586248 4.387271 42 H 6.986710 5.958502 8.262182 14.807140 6.900444 43 H 6.627054 5.915871 7.425731 14.613902 6.837919 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527675 4.201175 2.745723 9.134520 3.762867 46 H 5.591405 6.853685 2.959012 9.579963 6.576261 47 H 6.617916 7.836976 3.472763 10.541400 7.685212 48 H 6.028815 6.809967 4.157433 11.270749 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162898 4.732660 4.781255 3.914684 4.691806 18 C 6.620004 4.331805 4.226513 3.661932 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227825 20 C 7.321856 5.299507 5.225499 4.916064 5.463556 21 C 8.296070 6.323452 6.462044 6.129621 6.763636 22 C 9.167527 7.399490 7.522731 7.323844 7.871838 23 C 9.170494 7.597957 7.554991 7.514543 7.902719 24 C 8.299204 6.772827 6.532835 6.569519 6.830925 25 C 7.332779 5.582696 5.284215 5.209739 5.523336 26 C 3.187052 2.502833 1.520207 2.534758 3.001356 27 C 3.557967 3.558815 2.529397 3.631769 3.688099 28 C 4.185644 4.691619 3.804263 4.784179 4.697610 29 C 4.493842 5.048851 4.347037 5.135733 5.138076 30 C 4.199795 4.366737 3.844403 4.425716 4.666135 31 C 3.551194 3.092112 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157495 6.596033 7.552774 33 H 1.080664 2.847509 3.526881 4.801232 5.821452 34 H 4.365947 2.663782 1.921354 2.471825 3.048568 35 H 4.862587 2.744967 2.170136 1.093037 2.158187 36 H 8.081201 5.685938 5.840072 4.953262 5.697630 37 H 8.535367 6.468681 6.753614 6.299209 7.052410 38 H 9.998883 8.254125 8.482631 8.257793 8.857623 39 H 8.556080 7.242487 6.880339 7.045019 7.164365 40 H 6.799409 5.117504 4.578757 4.582178 4.735833 41 H 3.864721 3.802703 2.723000 3.875160 3.838158 42 H 5.317821 6.094001 5.431359 6.189484 6.109395 43 H 4.862894 5.049457 4.694525 5.099561 5.379519 44 H 2.727589 1.090503 2.193516 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988898 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610126 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428919 2.797170 24 C 5.532207 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515732 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577140 8.977075 8.523887 12.808931 9.494788 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759473 7.928170 7.032807 8.803440 7.107657 33 H 5.676758 7.563825 7.156546 11.194110 8.009235 34 H 2.412189 4.131126 3.107942 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408994 39 H 6.175228 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889136 7.110087 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603845 13.824027 10.567393 43 H 6.510145 8.765871 8.639109 13.541960 9.826087 44 H 3.358995 5.079769 4.953013 9.799767 6.063341 45 H 2.559327 3.872739 3.486408 8.044742 4.415802 46 H 2.756281 4.797672 4.168664 8.517683 5.050024 47 H 2.702898 4.532629 4.420901 9.432835 5.596719 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949004 7.849220 6.649391 27 C 8.626734 9.520289 9.268235 8.057035 6.988833 28 C 10.013031 10.904580 10.627078 9.395078 8.353984 29 C 10.780082 11.772770 11.621963 10.443730 9.319238 30 C 10.267456 11.363519 11.376711 10.291149 9.073516 31 C 8.911918 10.034642 10.110672 9.076486 7.823903 32 H 7.867475 8.299743 8.023396 7.273167 6.785178 33 H 9.013146 9.971205 10.031265 9.140905 8.092064 34 H 5.029529 5.920310 5.767780 4.661058 3.470606 35 H 6.797981 8.064118 8.383643 7.524493 6.151326 36 H 2.940054 4.261550 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084695 41 H 8.173961 8.951183 8.567421 7.305167 6.340695 42 H 11.858641 12.838864 12.658544 11.460495 10.359564 43 H 11.003384 12.152328 12.248317 11.207794 9.956587 44 H 7.008892 8.164275 8.484997 7.726838 6.498065 45 H 5.334523 6.432028 6.740161 6.042642 4.862035 46 H 6.414540 7.393459 7.255440 6.088990 4.861676 47 H 6.811019 7.960334 8.092215 7.109940 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506531 5.411246 6.186125 6.971245 7.045936 33 H 3.029892 3.510055 3.877443 3.859462 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102054 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272314 9.073219 10.446617 11.099600 10.462013 38 H 9.975137 10.539331 11.924616 12.764094 12.310549 39 H 8.075060 8.096469 9.378562 10.519684 10.509936 40 H 5.840173 6.067127 7.410109 8.421899 8.264994 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330017 3.685459 4.785995 5.491129 5.257615 47 H 4.009170 4.748933 5.679552 6.002380 5.433434 48 H 2.665080 3.207651 3.966910 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986977 4.937437 0.000000 35 H 2.822265 7.099925 4.713160 3.478064 0.000000 36 H 7.829447 8.733373 8.487899 5.171034 5.219397 37 H 9.082571 8.327727 9.187004 5.558391 6.815492 38 H 10.966874 9.048673 10.807314 6.942560 8.936771 39 H 9.374150 7.326326 9.422424 4.961488 8.060640 40 H 7.073699 6.437734 7.516881 2.702940 5.604250 41 H 3.371253 5.057011 4.095716 3.176298 4.531471 42 H 3.392062 7.728171 4.621493 6.934235 6.071579 43 H 2.137780 7.850297 3.939589 6.552772 4.572899 44 H 2.797608 5.163372 2.683801 3.641946 2.564585 45 H 4.096523 4.613902 3.792832 2.552915 3.055819 46 H 4.260040 7.310677 6.159210 2.615239 3.063802 47 H 4.433247 8.530172 6.745741 3.861944 2.517264 48 H 3.079506 7.764836 5.621639 3.716988 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304235 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731750 9.991237 7.242792 5.377135 42 H 11.087190 12.184123 13.834673 11.494208 9.442595 43 H 9.715102 11.114749 13.068662 11.478346 9.188132 44 H 5.965649 7.011453 8.965206 8.253513 6.074785 45 H 4.771471 5.428479 7.244055 6.627520 4.575452 46 H 5.813915 6.860718 8.424549 6.308423 3.967539 47 H 5.432664 7.011776 8.900372 7.515199 5.116865 48 H 6.732063 8.111576 9.907311 8.017842 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092636 4.758719 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845063 48 H 3.563136 5.188305 4.586000 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574631235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030558296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000026 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3125 1512. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1327 706. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000255 -0.000003009 -0.000001836 2 9 -0.000000504 -0.000001607 -0.000000917 3 9 0.000002134 0.000002598 0.000001280 4 8 0.000000679 0.000000725 0.000000420 5 7 -0.000002102 0.000000580 0.000000948 6 7 -0.000002328 0.000001487 0.000001273 7 7 -0.000002660 0.000002156 0.000001968 8 7 0.000000414 -0.000000884 -0.000000719 9 7 0.000000135 0.000001992 0.000001251 10 6 -0.000002731 0.000002379 0.000001826 11 6 -0.000002420 0.000001053 0.000001099 12 6 -0.000001359 -0.000000274 0.000000013 13 6 0.000000019 -0.000000198 -0.000000113 14 6 0.000000818 -0.000001231 -0.000000999 15 6 0.000002248 -0.000001178 -0.000001161 16 6 0.000000438 -0.000001678 -0.000001032 17 6 -0.000000366 -0.000002554 -0.000001550 18 6 0.000000025 -0.000001362 -0.000000853 19 6 0.000000057 0.000001481 0.000000843 20 6 0.000000019 -0.000000654 -0.000000496 21 6 -0.000000700 -0.000001067 -0.000000480 22 6 -0.000000707 -0.000000358 -0.000000122 23 6 0.000000191 0.000000658 0.000000439 24 6 0.000000804 0.000001121 0.000000624 25 6 0.000000790 0.000000446 0.000000113 26 6 0.000000512 0.000000156 -0.000000015 27 6 0.000001156 0.000001226 0.000000624 28 6 0.000001442 0.000001593 0.000000712 29 6 0.000001129 0.000000836 0.000000334 30 6 0.000000422 -0.000000245 -0.000000172 31 6 0.000000172 -0.000000540 -0.000000435 32 1 -0.000003025 0.000003050 0.000002471 33 1 -0.000002328 0.000000720 0.000000786 34 1 0.000000562 0.000000475 0.000000164 35 1 0.000000355 -0.000001989 -0.000001328 36 1 -0.000000728 -0.000003124 -0.000001880 37 1 -0.000001288 -0.000001890 -0.000000951 38 1 -0.000001239 -0.000000662 -0.000000197 39 1 0.000001384 0.000001961 0.000000984 40 1 0.000001351 0.000000715 0.000000230 41 1 0.000001454 0.000001837 0.000000912 42 1 0.000001363 0.000001118 0.000000467 43 1 0.000000151 -0.000000838 -0.000000555 44 1 -0.000001851 -0.000001032 -0.000000304 45 1 -0.000001701 -0.000000645 -0.000000138 46 1 0.000002728 -0.000000436 -0.000000744 47 1 0.000002743 -0.000001930 -0.000001706 48 1 0.000002599 -0.000000981 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000031 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 50 DE= -2.73D-11 DEPred=-1.88D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00220 0.00283 0.00324 0.00442 0.00745 Eigenvalues --- 0.00867 0.00961 0.01476 0.01578 0.01655 Eigenvalues --- 0.01809 0.01899 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02238 0.02242 0.02267 0.02289 0.02436 Eigenvalues --- 0.02486 0.02550 0.03050 0.03383 0.04682 Eigenvalues --- 0.04778 0.04893 0.05243 0.05490 0.05554 Eigenvalues --- 0.05636 0.06032 0.06157 0.06747 0.07254 Eigenvalues --- 0.07333 0.08462 0.08499 0.09364 0.12724 Eigenvalues --- 0.15198 0.15709 0.15750 0.15908 0.15983 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16020 0.16096 0.16170 0.16958 0.18514 Eigenvalues --- 0.19248 0.20600 0.21272 0.22013 0.22128 Eigenvalues --- 0.22596 0.22959 0.23398 0.23633 0.23973 Eigenvalues --- 0.24254 0.24727 0.24949 0.24980 0.25027 Eigenvalues --- 0.25208 0.25457 0.25818 0.25961 0.27014 Eigenvalues --- 0.27841 0.28821 0.29639 0.30164 0.30509 Eigenvalues --- 0.31829 0.33530 0.34388 0.34454 0.34569 Eigenvalues --- 0.34600 0.34778 0.34886 0.34966 0.35295 Eigenvalues --- 0.35361 0.35389 0.35414 0.35430 0.35454 Eigenvalues --- 0.35657 0.35913 0.35975 0.36569 0.37173 Eigenvalues --- 0.40653 0.41391 0.42196 0.42303 0.42706 Eigenvalues --- 0.42943 0.43821 0.45375 0.46272 0.46504 Eigenvalues --- 0.46759 0.46978 0.47189 0.47327 0.47764 Eigenvalues --- 0.47965 0.48363 0.49518 0.51446 0.52369 Eigenvalues --- 0.52585 0.54176 0.54646 0.56097 0.59420 Eigenvalues --- 0.64056 0.67539 1.25800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.95816427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19618213D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 -0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 3.13983 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-0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.784821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984555 6.706574 2 9 0 -2.013902 10.796829 2.824172 3 9 0 2.464208 9.475788 0.054674 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082888 11.160496 5.095213 6 7 0 2.109123 10.876168 5.923588 7 7 0 2.699906 12.491235 4.453088 8 7 0 -0.529462 7.361487 6.476718 9 7 0 3.814897 4.263609 11.912354 10 6 0 3.051025 11.701015 5.500407 11 6 0 1.453076 12.115823 4.224251 12 6 0 -0.144419 10.404218 5.144751 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322165 4.372804 15 6 0 -1.376701 7.099896 3.447590 16 6 0 -1.519712 7.874382 5.800287 17 6 0 -2.201392 7.296831 8.062142 18 6 0 -0.888187 7.035689 7.764750 19 6 0 3.015963 4.735904 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089889 6.417050 10.052481 22 6 0 0.857212 5.852469 10.892011 23 6 0 2.034410 5.315568 10.349295 24 6 0 2.251704 5.350600 8.964500 25 6 0 1.295018 5.914491 8.134175 26 6 0 0.063127 9.644428 2.769077 27 6 0 1.203936 9.323243 2.033703 28 6 0 1.350976 9.800098 0.739054 29 6 0 0.394707 10.599310 0.128556 30 6 0 -0.748834 10.926075 0.851646 31 6 0 -0.893632 10.448154 2.145099 32 1 0 4.024543 11.737360 5.970466 33 1 0 0.791200 12.502596 3.462568 34 1 0 0.849606 7.941606 5.352550 35 1 0 -2.242407 8.956951 4.125579 36 1 0 -2.739531 7.104575 8.979822 37 1 0 -0.985665 6.851641 10.484769 38 1 0 0.697430 5.831997 11.965093 39 1 0 3.163598 4.934122 8.548904 40 1 0 1.454391 5.936734 7.061483 41 1 0 1.972788 8.705778 2.481422 42 1 0 0.543984 10.955173 -0.885128 43 1 0 -1.529222 11.547654 0.425439 44 1 0 -0.975079 11.057003 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498538 6.482911 3.651311 47 1 0 -2.273884 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414370 3.857458 5.491204 2.828171 0.000000 6 N 5.918658 5.158683 6.044113 3.047591 1.349150 7 N 7.604256 5.267292 5.338026 4.417395 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352091 9 N 9.344814 12.619545 13.022893 8.918358 10.074936 10 C 7.199028 5.799420 5.912022 3.990901 2.080843 11 C 6.558820 3.964833 5.037613 3.754201 1.344717 12 C 4.052416 3.005694 5.794463 2.422955 1.442461 13 C 4.016653 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302498 9.520254 4.940034 5.875124 18 C 2.541726 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505280 12.133928 7.885542 9.078201 20 C 3.979944 7.583908 9.423987 4.683237 5.988810 21 C 4.700435 8.667915 10.762687 5.995804 6.960617 22 C 6.075046 9.888378 11.539443 6.874207 7.863138 23 C 6.759568 10.151873 11.111768 6.676144 7.916688 24 C 6.290303 9.249889 9.820761 5.529108 7.077599 25 C 4.973005 7.936139 8.906636 4.399947 6.066370 26 C 5.254861 2.375945 3.627894 2.357730 2.957918 27 C 6.423560 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045414 30 C 6.926739 2.346904 3.614158 4.797022 4.627960 31 C 5.594081 1.355625 4.073139 3.684589 3.621772 32 H 7.994048 6.873615 6.522726 4.708323 3.122847 33 H 6.728633 3.344516 4.855334 4.247139 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237576 35 H 2.859033 2.265177 6.244492 3.361237 4.105287 36 H 2.451017 7.214659 10.599991 6.001381 6.793494 37 H 4.426876 8.677933 11.294895 6.499533 7.203642 38 H 6.776609 10.749759 12.580016 7.892976 8.702685 39 H 7.115645 9.692801 9.657527 5.724736 7.417888 40 H 4.911217 7.321501 7.914544 3.567109 5.593918 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991508 6.008082 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108322 2.313097 6.128543 3.364951 2.072362 45 H 3.472945 3.844871 6.735549 2.717477 2.046571 46 H 4.221827 4.646544 5.538138 2.604294 5.144468 47 H 3.518546 4.379209 6.626846 3.933374 5.938469 48 H 4.646104 3.475039 4.927576 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429568 6.390478 0.000000 9 N 9.083002 11.161437 7.616853 0.000000 10 C 1.321603 1.358164 5.710042 9.849445 0.000000 11 C 2.203381 1.322076 5.622080 11.240213 2.086644 12 C 2.430592 3.595028 3.343741 9.959102 3.466848 13 C 3.268313 4.342519 2.936184 9.932446 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833468 3.156241 10.327122 6.707392 16 C 4.711090 6.398082 1.304307 8.879927 5.968642 17 C 5.997134 8.001865 2.305017 7.760174 7.317596 18 C 5.207977 7.321509 1.376174 6.856096 6.512289 19 C 8.153577 10.291404 6.471179 1.163359 9.006868 20 C 5.575662 7.805376 2.454857 5.389448 6.798388 21 C 6.462751 8.719626 3.724415 4.831541 7.648987 22 C 7.175657 9.430189 4.867732 3.509057 8.251527 23 C 7.107231 9.311194 5.075045 2.592278 8.082026 24 C 6.308675 8.458274 4.238822 3.509268 7.277818 25 C 5.492513 7.666659 2.858266 4.832168 6.595767 26 C 3.956542 4.229989 4.394267 11.252933 4.540622 27 C 4.285108 4.257643 5.156892 11.401963 4.591686 28 C 5.349028 4.780782 6.511809 12.710871 5.401309 29 C 6.049650 5.253085 7.185871 13.809298 6.093158 30 C 5.821942 5.226272 6.663021 13.695085 6.053961 31 C 4.845277 4.734396 5.331328 12.482712 5.328046 32 H 2.100638 2.150680 6.335892 9.550232 1.081672 33 H 3.230915 2.150446 6.104118 12.182879 3.146765 34 H 3.244091 4.993172 1.871395 8.084036 4.359044 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861117 8.893531 3.349020 7.722135 8.170931 37 H 6.824874 9.042656 4.066022 5.637491 8.040843 38 H 7.996019 10.236483 5.828110 3.490161 9.043061 39 H 6.581194 8.608175 4.881060 3.490927 7.422725 40 H 5.110919 7.163555 2.511482 5.648211 6.181678 41 H 4.071571 4.329648 4.902118 10.586251 4.387290 42 H 6.986739 5.958526 8.262182 14.807142 6.900478 43 H 6.627072 5.915896 7.425731 14.613902 6.837944 44 H 3.262780 3.967376 4.052496 10.891574 4.125059 45 H 2.527668 4.201174 2.745720 9.134519 3.762863 46 H 5.591408 6.853674 2.959016 9.579972 6.576257 47 H 6.617916 7.836972 3.472765 10.541405 7.685210 48 H 6.028824 6.809967 4.157436 11.270756 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324810 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811227 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162907 4.732670 4.781259 3.914684 4.691801 18 C 6.620000 4.331809 4.226515 3.661933 4.345186 19 C 10.281975 8.883462 8.850534 8.888888 9.227831 20 C 7.321845 5.299509 5.225501 4.916065 5.463558 21 C 8.296085 6.323472 6.462057 6.129626 6.763635 22 C 9.167534 7.399505 7.522741 7.323847 7.871839 23 C 9.170473 7.597956 7.554992 7.514545 7.902724 24 C 8.299158 6.772809 6.532825 6.569518 6.830934 25 C 7.332735 5.582676 5.284204 5.209737 5.523345 26 C 3.187049 2.502835 1.520207 2.534757 3.001354 27 C 3.557960 3.558818 2.529398 3.631766 3.688093 28 C 4.185643 4.691623 3.804264 4.784176 4.697603 29 C 4.493849 5.048854 4.347037 5.135730 5.138070 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552775 33 H 1.080664 2.847510 3.526869 4.801230 5.821442 34 H 4.365928 2.663780 1.921353 2.471825 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081213 5.685949 5.840077 4.953261 5.697624 37 H 8.535406 6.468716 6.753636 6.299217 7.052406 38 H 9.998905 8.254149 8.482647 8.257799 8.857621 39 H 8.556012 7.242457 6.880322 7.045016 7.164377 40 H 6.799341 5.117467 4.578734 4.582174 4.735847 41 H 3.864707 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109389 43 H 4.862910 5.049458 4.694525 5.099560 5.379517 44 H 2.727596 1.090503 2.193518 2.810901 4.225622 45 H 3.309841 1.091112 2.181690 2.753362 4.188321 46 H 5.988886 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172246 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716784 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942887 3.760032 2.451169 2.424746 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715529 10.201820 6.704985 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515474 7.875037 11.750647 8.692784 29 C 6.577139 8.977076 8.523888 12.808932 9.494789 30 C 5.864821 8.201988 7.933822 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713078 32 H 6.759462 7.928158 7.032786 8.803392 7.107628 33 H 5.676760 7.563841 7.156548 11.194090 8.009230 34 H 2.412189 4.131128 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882385 4.631246 2.673440 3.409772 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359003 5.079785 4.953023 9.799767 6.063347 45 H 2.559325 3.872748 3.486412 8.044741 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050028 47 H 2.702896 4.532620 4.420898 9.432840 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967896 8.999532 8.949005 7.849210 6.649380 27 C 8.626746 9.520300 9.268237 8.057026 6.988822 28 C 10.013043 10.904591 10.627080 9.395069 8.353974 29 C 10.780094 11.772781 11.621965 10.443721 9.319228 30 C 10.267467 11.363529 11.376712 10.291140 9.073507 31 C 8.911930 10.034652 10.110673 9.076477 7.823893 32 H 7.867471 8.299731 8.023352 7.273095 6.785112 33 H 9.013165 9.971217 10.031249 9.140863 8.092025 34 H 5.029540 5.920319 5.767781 4.661049 3.470594 35 H 6.797985 8.064121 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278875 5.290471 4.290571 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173974 8.951194 8.567423 7.305157 6.340683 42 H 11.858653 12.838875 12.658546 11.460486 10.359553 43 H 11.003396 12.152338 12.248318 11.207785 9.956578 44 H 7.008915 8.164293 8.484998 7.726824 6.498051 45 H 5.334544 6.432045 6.740162 6.042625 4.862016 46 H 6.414539 7.393460 7.255447 6.089002 4.861688 47 H 6.811011 7.960328 8.092219 7.109953 5.798135 48 H 7.817979 8.910327 8.888745 7.764269 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506548 5.411275 6.186164 6.971283 7.045966 33 H 3.029876 3.510028 3.877419 3.859449 3.416729 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271802 8.289873 9.586884 10.019058 9.199673 37 H 8.272335 9.073240 10.446638 11.099621 10.462034 38 H 9.975153 10.539348 11.924634 12.764111 12.310565 39 H 8.075042 8.096450 9.378543 10.519666 10.509919 40 H 5.840151 6.067103 7.410087 8.421878 8.264974 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465036 5.683900 6.108660 5.413907 46 H 3.330014 3.685452 4.785986 5.491122 5.257611 47 H 4.009168 4.748928 5.679545 6.002375 5.433431 48 H 2.665079 3.207646 3.966903 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362699 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986963 4.937416 0.000000 35 H 2.822265 7.099926 4.713168 3.478063 0.000000 36 H 7.829451 8.733362 8.487919 5.171037 5.219397 37 H 9.082591 8.327747 9.187048 5.558409 6.815499 38 H 10.966889 9.048676 10.807341 6.942574 8.936776 39 H 9.374133 7.326228 9.422361 4.961471 8.060635 40 H 7.073680 6.437645 7.516819 2.702911 5.604245 41 H 3.371253 5.057037 4.095684 3.176298 4.531468 42 H 3.392062 7.728214 4.621482 6.934235 6.071577 43 H 2.137780 7.850326 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683813 3.641946 2.564590 45 H 4.096521 4.613896 3.792837 2.552914 3.055814 46 H 4.260037 7.310676 6.159193 2.615243 3.063802 47 H 4.433247 8.530170 6.745736 3.861946 2.517265 48 H 3.079505 7.764845 5.621628 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304243 4.963953 4.307959 0.000000 40 H 4.757400 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731771 9.991254 7.242772 5.377109 42 H 11.087191 12.184144 13.834691 11.494190 9.442574 43 H 9.715105 11.114770 13.068677 11.478329 9.188114 44 H 5.965666 7.011493 8.965233 8.253487 6.074756 45 H 4.771482 5.428517 7.244081 6.627491 4.575415 46 H 5.813910 6.860715 8.424548 6.308439 3.967558 47 H 5.432653 7.011760 8.900362 7.515219 5.116890 48 H 6.732058 8.111574 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539573 7.164290 6.067818 1.773145 0.000000 46 H 3.523808 6.455018 6.092633 4.758722 4.400693 47 H 4.916953 6.925601 6.014276 4.911073 4.845060 48 H 3.563131 5.188298 4.585997 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574129994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030057251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3288 3011. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000214 -0.000003024 -0.000001890 2 9 -0.000000451 -0.000001622 -0.000000979 3 9 0.000002186 0.000002606 0.000001241 4 8 0.000000630 0.000000783 0.000000193 5 7 -0.000001989 0.000000995 0.000000651 6 7 -0.000002079 0.000001349 0.000001356 7 7 -0.000003010 0.000002174 0.000001706 8 7 0.000000308 -0.000000846 -0.000000587 9 7 0.000000102 0.000002016 0.000001216 10 6 -0.000002734 0.000002173 0.000002124 11 6 -0.000002485 0.000001108 0.000001174 12 6 -0.000001477 -0.000000502 -0.000000033 13 6 0.000000204 -0.000000101 -0.000000184 14 6 0.000000754 -0.000001331 -0.000000911 15 6 0.000002305 -0.000001076 -0.000001054 16 6 0.000000366 -0.000001704 -0.000001147 17 6 -0.000000372 -0.000002494 -0.000001626 18 6 0.000000093 -0.000001450 -0.000000834 19 6 0.000000229 0.000001369 0.000000975 20 6 0.000000035 -0.000000651 -0.000000378 21 6 -0.000000694 -0.000001018 -0.000000665 22 6 -0.000000564 -0.000000386 -0.000000135 23 6 -0.000000069 0.000000787 0.000000473 24 6 0.000000761 0.000001115 0.000000496 25 6 0.000000757 0.000000405 0.000000158 26 6 0.000000495 0.000000168 0.000000056 27 6 0.000001240 0.000001245 0.000000543 28 6 0.000001309 0.000001571 0.000000892 29 6 0.000001174 0.000000852 0.000000279 30 6 0.000000508 -0.000000249 -0.000000254 31 6 0.000000029 -0.000000543 -0.000000292 32 1 -0.000002958 0.000003087 0.000002476 33 1 -0.000002241 0.000000676 0.000000914 34 1 0.000000577 0.000000374 0.000000313 35 1 0.000000339 -0.000001977 -0.000001334 36 1 -0.000000653 -0.000003145 -0.000001841 37 1 -0.000001297 -0.000001847 -0.000000956 38 1 -0.000001215 -0.000000650 -0.000000206 39 1 0.000001384 0.000001927 0.000001009 40 1 0.000001322 0.000000704 0.000000219 41 1 0.000001443 0.000001838 0.000000913 42 1 0.000001348 0.000001118 0.000000495 43 1 0.000000130 -0.000000835 -0.000000559 44 1 -0.000001839 -0.000001018 -0.000000383 45 1 -0.000001712 -0.000000570 -0.000000055 46 1 0.000002710 -0.000000443 -0.000000760 47 1 0.000002717 -0.000001974 -0.000001727 48 1 0.000002599 -0.000000979 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000044 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= 8.19D-12 DEPred=-8.78D-12 R=-9.32D-01 Trust test=-9.32D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00296 0.00334 0.00466 0.00678 Eigenvalues --- 0.00874 0.00964 0.01490 0.01576 0.01654 Eigenvalues --- 0.01809 0.01900 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02239 0.02241 0.02272 0.02289 0.02435 Eigenvalues --- 0.02488 0.02564 0.03050 0.03384 0.04685 Eigenvalues --- 0.04781 0.04899 0.05241 0.05477 0.05550 Eigenvalues --- 0.05636 0.06028 0.06168 0.06728 0.07239 Eigenvalues --- 0.07297 0.08464 0.08494 0.09365 0.12698 Eigenvalues --- 0.15017 0.15716 0.15743 0.15905 0.15983 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16019 0.16099 0.16158 0.16898 0.18491 Eigenvalues --- 0.19197 0.20626 0.21265 0.22011 0.22165 Eigenvalues --- 0.22629 0.22962 0.23379 0.23658 0.23966 Eigenvalues --- 0.24265 0.24726 0.24953 0.24980 0.25026 Eigenvalues --- 0.25191 0.25458 0.25821 0.25968 0.27029 Eigenvalues --- 0.27818 0.28820 0.29634 0.30166 0.30493 Eigenvalues --- 0.31825 0.33541 0.34387 0.34453 0.34560 Eigenvalues --- 0.34602 0.34783 0.34879 0.34964 0.35295 Eigenvalues --- 0.35361 0.35390 0.35410 0.35431 0.35454 Eigenvalues --- 0.35657 0.35914 0.35966 0.36574 0.37170 Eigenvalues --- 0.40730 0.41408 0.42142 0.42304 0.42698 Eigenvalues --- 0.42944 0.43767 0.45375 0.46259 0.46470 Eigenvalues --- 0.46745 0.46983 0.47181 0.47318 0.47752 Eigenvalues --- 0.47990 0.48284 0.49530 0.51313 0.52303 Eigenvalues --- 0.52643 0.54188 0.54714 0.56090 0.59475 Eigenvalues --- 0.63892 0.67450 1.25783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.88040689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32223566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.763033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706576 2 9 0 -2.013902 10.796820 2.824169 3 9 0 2.464225 9.475803 0.054687 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082880 11.160502 5.095209 6 7 0 2.109129 10.876173 5.923567 7 7 0 2.699877 12.491263 4.453079 8 7 0 -0.529462 7.361480 6.476717 9 7 0 3.814890 4.263590 11.912351 10 6 0 3.051017 11.701034 5.500384 11 6 0 1.453048 12.115843 4.224254 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387619 8.322159 4.372803 15 6 0 -1.376693 7.099890 3.447590 16 6 0 -1.519711 7.874378 5.800286 17 6 0 -2.201389 7.296839 8.062146 18 6 0 -0.888186 7.035689 7.764751 19 6 0 3.015957 4.735889 11.210893 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089874 6.417076 10.052484 22 6 0 0.857224 5.852491 10.892014 23 6 0 2.034406 5.315557 10.349294 24 6 0 2.251684 5.350560 8.964497 25 6 0 1.295001 5.914456 8.134171 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323248 2.033710 28 6 0 1.350988 9.800106 0.739063 29 6 0 0.394718 10.599315 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024541 11.737382 5.970431 33 1 0 0.791158 12.502620 3.462585 34 1 0 0.849608 7.941600 5.352551 35 1 0 -2.242404 8.956944 4.125576 36 1 0 -2.739525 7.104589 8.979828 37 1 0 -0.985638 6.851693 10.484774 38 1 0 0.697455 5.832042 11.965098 39 1 0 3.163566 4.934056 8.548898 40 1 0 1.454362 5.936677 7.061477 41 1 0 1.972798 8.705785 2.481431 42 1 0 0.543998 10.955181 -0.885120 43 1 0 -1.529216 11.547650 0.425439 44 1 0 -0.975087 11.056993 4.874439 45 1 0 -0.276059 10.079112 6.177955 46 1 0 -0.498531 6.482906 3.651314 47 1 0 -2.273877 6.495020 3.601591 48 1 0 -1.346507 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857453 5.491192 2.828179 0.000000 6 N 5.918661 5.158677 6.044079 3.047588 1.349151 7 N 7.604248 5.267276 5.338013 4.417412 2.190419 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619547 13.022890 8.918358 10.074954 10 C 7.199028 5.799408 5.911988 3.990908 2.080843 11 C 6.558806 3.964820 5.037617 3.754220 1.344717 12 C 4.052405 3.005696 5.794459 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985707 5.900316 2.441686 3.831635 15 C 3.744835 3.802891 5.648842 2.946972 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293925 19 C 8.184067 11.505282 12.133925 7.885542 9.078218 20 C 3.979944 7.583907 9.423986 4.683236 5.988818 21 C 4.700435 8.667905 10.762676 5.995793 6.960605 22 C 6.075047 9.888370 11.539432 6.874198 7.863132 23 C 6.759568 10.151874 11.111766 6.676144 7.916704 24 C 6.290301 9.249897 9.820770 5.529119 7.077635 25 C 4.973003 7.936148 8.906647 4.399959 6.066406 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423559 3.626401 2.351194 2.647351 3.572525 28 C 7.602523 4.082106 1.346418 4.033786 4.571495 29 C 7.848566 3.620325 2.355970 4.946636 5.045401 30 C 6.926737 2.346904 3.614158 4.797021 4.627949 31 C 5.594077 1.355625 4.073139 3.684588 3.621764 32 H 7.994054 6.873603 6.522680 4.708326 3.122848 33 H 6.728611 3.344501 4.855363 4.247164 2.133505 34 H 4.076663 4.769138 5.747011 0.978883 3.237587 35 H 2.859032 2.265175 6.244495 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793488 37 H 4.426877 8.677915 11.294876 6.499514 7.203611 38 H 6.776610 10.749747 12.579999 7.892962 8.702667 39 H 7.115643 9.692816 9.657544 5.724755 7.417941 40 H 4.911213 7.321518 7.914566 3.567137 5.593975 41 H 6.561618 4.514828 2.592975 2.248644 3.694512 42 H 8.887387 4.508521 2.599822 5.991507 6.008069 43 H 7.368712 2.559799 4.514153 5.767060 5.364669 44 H 4.108303 2.313100 6.128543 3.364951 2.072361 45 H 3.472938 3.844878 6.735544 2.717476 2.046572 46 H 4.221833 4.646543 5.538148 2.604292 5.144472 47 H 3.518557 4.379207 6.626855 3.933373 5.938470 48 H 4.646110 3.475037 4.927584 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390495 0.000000 9 N 9.083029 11.161478 7.616852 0.000000 10 C 1.321603 1.358164 5.710061 9.849487 0.000000 11 C 2.203381 1.322076 5.622091 11.240241 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268308 4.342522 2.936185 9.932447 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704536 6.833472 3.156238 10.327116 6.707392 16 C 4.711098 6.398087 1.304307 8.879927 5.968651 17 C 5.997142 8.001864 2.305017 7.760174 7.317604 18 C 5.207991 7.321520 1.376173 6.856095 6.512305 19 C 8.153603 10.291443 6.471178 1.163359 9.006908 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462749 8.719622 3.724412 4.831541 7.648989 22 C 7.175660 9.430193 4.867730 3.509057 8.251536 23 C 7.107256 9.311228 5.075044 2.592278 8.082063 24 C 6.308722 8.458334 4.238823 3.509268 7.277879 25 C 5.492560 7.666715 2.858268 4.832167 6.595825 26 C 3.956525 4.229983 4.394268 11.252933 4.540607 27 C 4.285082 4.257638 5.156893 11.401961 4.591663 28 C 5.348998 4.780768 6.511810 12.710869 5.401278 29 C 6.049623 5.253063 7.185872 13.809296 6.093126 30 C 5.821921 5.226249 6.663021 13.695085 6.053934 31 C 4.845262 4.734381 5.331328 12.482713 5.328028 32 H 2.100639 2.150681 6.335913 9.550285 1.081672 33 H 3.230915 2.150446 6.104126 12.182903 3.146765 34 H 3.244098 4.993193 1.871396 8.084036 4.359059 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861124 8.893527 3.349020 7.722132 8.170937 37 H 6.824853 9.042627 4.066017 5.637493 8.040822 38 H 7.996010 10.236472 5.828107 3.490162 9.043055 39 H 6.581258 8.608259 4.881063 3.490926 7.422809 40 H 5.110986 7.163634 2.511487 5.648211 6.181758 41 H 4.071544 4.329651 4.902119 10.586248 4.387271 42 H 6.986709 5.958501 8.262183 14.807141 6.900443 43 H 6.627054 5.915870 7.425732 14.613902 6.837918 44 H 3.262782 3.967371 4.052492 10.891575 4.125059 45 H 2.527675 4.201174 2.745724 9.134520 3.762867 46 H 5.591405 6.853684 2.959012 9.579964 6.576261 47 H 6.617916 7.836976 3.472763 10.541399 7.685212 48 H 6.028815 6.809967 4.157433 11.270749 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732661 4.781255 3.914684 4.691805 18 C 6.620005 4.331805 4.226513 3.661932 4.345186 19 C 10.282001 8.883465 8.850534 8.888886 9.227825 20 C 7.321857 5.299507 5.225499 4.916064 5.463555 21 C 8.296073 6.323454 6.462045 6.129622 6.763636 22 C 9.167530 7.399491 7.522732 7.323844 7.871838 23 C 9.170495 7.597958 7.554992 7.514543 7.902719 24 C 8.299204 6.772826 6.532834 6.569519 6.830925 25 C 7.332778 5.582695 5.284214 5.209739 5.523337 26 C 3.187052 2.502834 1.520207 2.534758 3.001356 27 C 3.557967 3.558815 2.529397 3.631769 3.688099 28 C 4.185643 4.691620 3.804263 4.784179 4.697609 29 C 4.493841 5.048852 4.347037 5.135733 5.138075 30 C 4.199794 4.366737 3.844403 4.425716 4.666135 31 C 3.551193 3.092113 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157495 6.596033 7.552774 33 H 1.080664 2.847509 3.526881 4.801231 5.821451 34 H 4.365948 2.663782 1.921354 2.471825 3.048568 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535371 6.468684 6.753616 6.299210 7.052410 38 H 9.998887 8.254127 8.482632 8.257794 8.857622 39 H 8.556079 7.242485 6.880338 7.045019 7.164365 40 H 6.799407 5.117501 4.578756 4.582178 4.735834 41 H 3.864721 3.802703 2.723000 3.875160 3.838158 42 H 5.317821 6.094002 5.431359 6.189484 6.109395 43 H 4.862893 5.049458 4.694525 5.099561 5.379519 44 H 2.727589 1.090503 2.193517 2.810896 4.225618 45 H 3.309838 1.091113 2.181691 2.753366 4.188323 46 H 5.988898 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428919 2.797170 24 C 5.532207 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868739 7.214200 6.515732 10.418635 7.308208 28 C 6.129056 8.515473 7.875036 11.750645 8.692782 29 C 6.577140 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641438 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759474 7.928172 7.032808 8.803443 7.107659 33 H 5.676758 7.563825 7.156547 11.194111 8.009236 34 H 2.412189 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646335 6.839395 42 H 7.644927 10.048592 9.603845 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541961 9.826087 44 H 3.358995 5.079769 4.953013 9.799767 6.063341 45 H 2.559327 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797672 4.168664 8.517684 5.050025 47 H 2.702898 4.532628 4.420901 9.432834 5.596719 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949005 7.849219 6.649390 27 C 8.626735 9.520290 9.268236 8.057035 6.988833 28 C 10.013032 10.904581 10.627078 9.395077 8.353984 29 C 10.780083 11.772771 11.621964 10.443730 9.319238 30 C 10.267457 11.363520 11.376711 10.291148 9.073516 31 C 8.911919 10.034643 10.110672 9.076485 7.823903 32 H 7.867480 8.299748 8.023399 7.273167 6.785178 33 H 9.013148 9.971208 10.031266 9.140904 8.092063 34 H 5.029530 5.920311 5.767780 4.661058 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151326 36 H 2.940053 4.261550 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951184 8.567422 7.305166 6.340694 42 H 11.858642 12.838865 12.658545 11.460495 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956587 44 H 7.008893 8.164276 8.484997 7.726836 6.498064 45 H 5.334524 6.432029 6.740161 6.042641 4.862034 46 H 6.414540 7.393459 7.255440 6.088990 4.861677 47 H 6.811018 7.960333 8.092214 7.109940 5.798123 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411246 6.186124 6.971244 7.045935 33 H 3.029891 3.510055 3.877443 3.859461 3.416729 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102054 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446618 11.099602 10.462015 38 H 9.975139 10.539332 11.924618 12.764095 12.310551 39 H 8.075059 8.096468 9.378561 10.519683 10.509935 40 H 5.840172 6.067126 7.410108 8.421897 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908332 4.960764 4.031275 45 H 3.453177 4.465032 5.683896 6.108658 5.413908 46 H 3.330017 3.685459 4.785994 5.491129 5.257615 47 H 4.009170 4.748933 5.679552 6.002380 5.433433 48 H 2.665080 3.207651 3.966910 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937437 0.000000 35 H 2.822265 7.099925 4.713160 3.478064 0.000000 36 H 7.829447 8.733375 8.487899 5.171034 5.219397 37 H 9.082572 8.327733 9.187007 5.558393 6.815492 38 H 10.966875 9.048679 10.807318 6.942562 8.936772 39 H 9.374149 7.326324 9.422423 4.961487 8.060640 40 H 7.073698 6.437732 7.516879 2.702938 5.604249 41 H 3.371253 5.057010 4.095716 3.176298 4.531470 42 H 3.392062 7.728170 4.621493 6.934235 6.071579 43 H 2.137780 7.850296 3.939588 6.552772 4.572899 44 H 2.797609 5.163372 2.683801 3.641946 2.564585 45 H 4.096523 4.613901 3.792832 2.552915 3.055820 46 H 4.260039 7.310677 6.159210 2.615239 3.063802 47 H 4.433247 8.530172 6.745740 3.861944 2.517264 48 H 3.079506 7.764836 5.621639 3.716988 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731752 9.991238 7.242791 5.377133 42 H 11.087190 12.184125 13.834675 11.494207 9.442593 43 H 9.715102 11.114751 13.068663 11.478345 9.188131 44 H 5.965648 7.011456 8.965208 8.253511 6.074783 45 H 4.771472 5.428482 7.244057 6.627517 4.575449 46 H 5.813915 6.860718 8.424548 6.308424 3.967540 47 H 5.432664 7.011774 8.900371 7.515200 5.116867 48 H 6.732063 8.111575 9.907311 8.017843 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539567 7.164288 6.067820 1.773145 0.000000 46 H 3.523816 6.455025 6.092635 4.758719 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845064 48 H 3.563136 5.188304 4.586000 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574232110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030159175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3336 928. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 -0.000003004 -0.000001854 2 9 -0.000000485 -0.000001610 -0.000000914 3 9 0.000002131 0.000002596 0.000001278 4 8 0.000000665 0.000000712 0.000000442 5 7 -0.000002090 0.000000604 0.000000898 6 7 -0.000002329 0.000001535 0.000001239 7 7 -0.000002684 0.000002211 0.000001866 8 7 0.000000387 -0.000000875 -0.000000671 9 7 0.000000088 0.000002027 0.000001204 10 6 -0.000002742 0.000002286 0.000001938 11 6 -0.000002410 0.000001024 0.000001165 12 6 -0.000001369 -0.000000304 0.000000005 13 6 0.000000037 -0.000000162 -0.000000136 14 6 0.000000788 -0.000001248 -0.000000997 15 6 0.000002277 -0.000001175 -0.000001159 16 6 0.000000493 -0.000001673 -0.000001025 17 6 -0.000000336 -0.000002569 -0.000001532 18 6 0.000000055 -0.000001356 -0.000000915 19 6 0.000000311 0.000001317 0.000001073 20 6 0.000000017 -0.000000663 -0.000000478 21 6 -0.000000698 -0.000001054 -0.000000552 22 6 -0.000000839 -0.000000297 -0.000000068 23 6 0.000000076 0.000000732 0.000000357 24 6 0.000000819 0.000001137 0.000000444 25 6 0.000000728 0.000000466 0.000000132 26 6 0.000000489 0.000000163 -0.000000001 27 6 0.000001150 0.000001236 0.000000626 28 6 0.000001458 0.000001580 0.000000718 29 6 0.000001119 0.000000840 0.000000327 30 6 0.000000418 -0.000000239 -0.000000186 31 6 0.000000172 -0.000000551 -0.000000394 32 1 -0.000003009 0.000003068 0.000002466 33 1 -0.000002318 0.000000712 0.000000791 34 1 0.000000567 0.000000466 0.000000170 35 1 0.000000351 -0.000001990 -0.000001327 36 1 -0.000000728 -0.000003129 -0.000001882 37 1 -0.000001287 -0.000001903 -0.000000949 38 1 -0.000001226 -0.000000682 -0.000000175 39 1 0.000001417 0.000001956 0.000001001 40 1 0.000001359 0.000000723 0.000000242 41 1 0.000001456 0.000001836 0.000000905 42 1 0.000001362 0.000001119 0.000000466 43 1 0.000000154 -0.000000838 -0.000000558 44 1 -0.000001853 -0.000001023 -0.000000318 45 1 -0.000001707 -0.000000651 -0.000000137 46 1 0.000002716 -0.000000436 -0.000000748 47 1 0.000002733 -0.000001935 -0.000001704 48 1 0.000002597 -0.000000979 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000042 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= -1.46D-11 DEPred=-9.76D-12 R= 1.49D+00 Trust test= 1.49D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00208 0.00278 0.00319 0.00431 0.00781 Eigenvalues --- 0.00866 0.00961 0.01469 0.01586 0.01655 Eigenvalues --- 0.01810 0.01899 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02271 0.02290 0.02438 Eigenvalues --- 0.02485 0.02544 0.03051 0.03384 0.04682 Eigenvalues --- 0.04782 0.04893 0.05247 0.05499 0.05555 Eigenvalues --- 0.05636 0.06041 0.06151 0.06749 0.07260 Eigenvalues --- 0.07358 0.08465 0.08503 0.09364 0.12731 Eigenvalues --- 0.15219 0.15723 0.15760 0.15921 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16021 0.16102 0.16168 0.16954 0.18524 Eigenvalues --- 0.19304 0.20570 0.21311 0.22016 0.22127 Eigenvalues --- 0.22589 0.22957 0.23403 0.23645 0.23977 Eigenvalues --- 0.24262 0.24726 0.24948 0.24982 0.25029 Eigenvalues --- 0.25201 0.25462 0.25819 0.25968 0.27062 Eigenvalues --- 0.27844 0.28861 0.29644 0.30172 0.30519 Eigenvalues --- 0.31871 0.33543 0.34395 0.34454 0.34581 Eigenvalues --- 0.34604 0.34785 0.34886 0.34967 0.35295 Eigenvalues --- 0.35362 0.35389 0.35408 0.35431 0.35456 Eigenvalues --- 0.35658 0.35914 0.35975 0.36574 0.37180 Eigenvalues --- 0.41058 0.41405 0.42100 0.42308 0.42687 Eigenvalues --- 0.43077 0.43829 0.45375 0.46188 0.46484 Eigenvalues --- 0.46759 0.46975 0.47178 0.47346 0.47765 Eigenvalues --- 0.48009 0.48375 0.49511 0.51526 0.52389 Eigenvalues --- 0.52582 0.54196 0.54675 0.56107 0.59487 Eigenvalues --- 0.64104 0.67520 1.25869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.73812757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08100251D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.846485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995388 7.984551 6.706572 2 9 0 -2.013901 10.796836 2.824175 3 9 0 2.464196 9.475777 0.054664 4 8 0 1.049261 8.394196 4.507850 5 7 0 1.082894 11.160492 5.095215 6 7 0 2.109120 10.876167 5.923602 7 7 0 2.699924 12.491219 4.453095 8 7 0 -0.529461 7.361492 6.476718 9 7 0 3.814900 4.263618 11.912357 10 6 0 3.051030 11.701006 5.500424 11 6 0 1.453095 12.115811 4.224249 12 6 0 -0.144417 10.404220 5.144749 13 6 0 -0.083994 9.167706 4.205083 14 6 0 -1.387623 8.322168 4.372804 15 6 0 -1.376704 7.099900 3.447589 16 6 0 -1.519712 7.874385 5.800287 17 6 0 -2.201394 7.296825 8.062140 18 6 0 -0.888187 7.035689 7.764749 19 6 0 3.015966 4.735912 11.210897 20 6 0 0.111701 6.450427 8.664227 21 6 0 -0.089897 6.417035 10.052479 22 6 0 0.857204 5.852456 10.892009 23 6 0 2.034413 5.315574 10.349296 24 6 0 2.251715 5.350623 8.964503 25 6 0 1.295028 5.914512 8.134177 26 6 0 0.063125 9.644430 2.769075 27 6 0 1.203930 9.323239 2.033697 28 6 0 1.350967 9.800092 0.739047 29 6 0 0.394698 10.599306 0.128551 30 6 0 -0.748839 10.926076 0.851645 31 6 0 -0.893634 10.448157 2.145099 32 1 0 4.024543 11.737350 5.970492 33 1 0 0.791227 12.502581 3.462557 34 1 0 0.849605 7.941610 5.352548 35 1 0 -2.242407 8.956956 4.125580 36 1 0 -2.739534 7.104567 8.979818 37 1 0 -0.985682 6.851610 10.484765 38 1 0 0.697415 5.831970 11.965090 39 1 0 3.163617 4.934160 8.548908 40 1 0 1.454408 5.936767 7.061486 41 1 0 1.972781 8.705772 2.481415 42 1 0 0.543972 10.955167 -0.885134 43 1 0 -1.529227 11.547657 0.425439 44 1 0 -0.975074 11.057010 4.874433 45 1 0 -0.276064 10.079118 6.177950 46 1 0 -0.498541 6.482915 3.651309 47 1 0 -2.273887 6.495032 3.601595 48 1 0 -1.346522 7.412878 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893390 0.000000 3 F 8.733767 5.428512 0.000000 4 O 4.621836 4.241510 4.796116 0.000000 5 N 5.414375 3.857461 5.491213 2.828166 0.000000 6 N 5.918656 5.158687 6.044139 3.047595 1.349150 7 N 7.604261 5.267301 5.338038 4.417384 2.190420 8 N 2.553787 5.229362 7.394252 2.726771 4.352085 9 N 9.344815 12.619545 13.022898 8.918360 10.074927 10 C 7.199027 5.799427 5.912049 3.990899 2.080843 11 C 6.558828 3.964841 5.037613 3.754188 1.344717 12 C 4.052422 3.005692 5.794466 2.422954 1.442461 13 C 4.016655 2.878457 4.879975 1.405081 2.474906 14 C 2.854009 2.985709 5.900310 2.441686 3.831634 15 C 3.744825 3.802894 5.648827 2.946975 5.025207 16 C 1.735255 4.200260 7.172737 2.922365 4.250786 17 C 1.714922 6.302500 9.520254 4.940036 5.875126 18 C 2.541727 6.310525 8.754308 4.025746 5.293918 19 C 8.184068 11.505280 12.133932 7.885544 9.078192 20 C 3.979944 7.583908 9.423988 4.683238 5.988804 21 C 4.700434 8.667920 10.762695 5.995811 6.960624 22 C 6.075046 9.888381 11.539451 6.874214 7.863142 23 C 6.759569 10.151873 11.111771 6.676146 7.916680 24 C 6.290304 9.249884 9.820758 5.529104 7.077578 25 C 4.973006 7.936134 8.906632 4.399940 6.066349 26 C 5.254863 2.375945 3.627894 2.357730 2.957922 27 C 6.423559 3.626400 2.351194 2.647353 3.572539 28 C 7.602522 4.082107 1.346417 4.033788 4.571515 29 C 7.848566 3.620325 2.355971 4.946638 5.045423 30 C 6.926740 2.346905 3.614158 4.797022 4.627968 31 C 5.594083 1.355625 4.073139 3.684589 3.621777 32 H 7.994045 6.873623 6.522762 4.708323 3.122847 33 H 6.728646 3.344524 4.855317 4.247122 2.133505 34 H 4.076665 4.769136 5.747013 0.978883 3.237568 35 H 2.859033 2.265178 6.244490 3.361237 4.105289 36 H 2.451016 7.214661 10.599991 6.001383 6.793498 37 H 4.426875 8.677942 11.294907 6.499544 7.203660 38 H 6.776608 10.749765 12.580028 7.892985 8.702696 39 H 7.115647 9.692793 9.657519 5.724727 7.417858 40 H 4.911219 7.321493 7.914533 3.567094 5.593885 41 H 6.561617 4.514828 2.592975 2.248646 3.694523 42 H 8.887386 4.508521 2.599822 5.991508 6.008092 43 H 7.368716 2.559800 4.514153 5.767061 5.364688 44 H 4.108333 2.313095 6.128544 3.364951 2.072363 45 H 3.472949 3.844867 6.735553 2.717477 2.046571 46 H 4.221823 4.646546 5.538131 2.604295 5.144466 47 H 3.518538 4.379212 6.626839 3.933375 5.938468 48 H 4.646100 3.475041 4.927568 3.338101 5.216050 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429558 6.390468 0.000000 9 N 9.082987 11.161414 7.616854 0.000000 10 C 1.321603 1.358164 5.710031 9.849422 0.000000 11 C 2.203381 1.322076 5.622072 11.240198 2.086644 12 C 2.430591 3.595028 3.343740 9.959101 3.466848 13 C 3.268318 4.342517 2.936184 9.932448 4.233662 14 C 4.599467 5.839133 2.466941 10.019129 5.691196 15 C 5.704542 6.833466 3.156243 10.327126 6.707394 16 C 4.711085 6.398078 1.304307 8.879928 5.968637 17 C 5.997129 8.001865 2.305017 7.760175 7.317592 18 C 5.207968 7.321502 1.376174 6.856096 6.512279 19 C 8.153562 10.291383 6.471180 1.163359 9.006845 20 C 5.575650 7.805363 2.454857 5.389449 6.798373 21 C 6.462751 8.719628 3.724417 4.831541 7.648985 22 C 7.175655 9.430186 4.867733 3.509057 8.251521 23 C 7.107217 9.311174 5.075046 2.592278 8.082005 24 C 6.308648 8.458239 4.238822 3.509269 7.277782 25 C 5.492486 7.666627 2.858265 4.832168 6.595734 26 C 3.956554 4.229993 4.394267 11.252935 4.540633 27 C 4.285127 4.257649 5.156892 11.401967 4.591704 28 C 5.349051 4.780795 6.511808 12.710875 5.401333 29 C 6.049671 5.253102 7.185870 13.809301 6.093181 30 C 5.821956 5.226288 6.663020 13.695087 6.053979 31 C 4.845288 4.734407 5.331327 12.482714 5.328059 32 H 2.100638 2.150681 6.335879 9.550203 1.081672 33 H 3.230914 2.150446 6.104112 12.182866 3.146765 34 H 3.244088 4.993159 1.871395 8.084039 4.359036 35 H 5.084491 6.084811 3.317761 10.924847 6.118863 36 H 6.861112 8.893534 3.349020 7.722136 8.170927 37 H 6.824885 9.042672 4.066025 5.637491 8.040854 38 H 7.996024 10.236489 5.828112 3.490161 9.043063 39 H 6.581158 8.608126 4.881059 3.490928 7.422677 40 H 5.110880 7.163509 2.511480 5.648211 6.181631 41 H 4.071591 4.329649 4.902117 10.586255 4.387306 42 H 6.986760 5.958546 8.262181 14.807146 6.900504 43 H 6.627085 5.915914 7.425731 14.613904 6.837963 44 H 3.262777 3.967379 4.052498 10.891574 4.125059 45 H 2.527663 4.201174 2.745718 9.134520 3.762860 46 H 5.591411 6.853668 2.959019 9.579977 6.576257 47 H 6.617916 7.836971 3.472767 10.541409 7.685210 48 H 6.028830 6.809968 4.157438 11.270761 6.880036 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.324806 1.554218 0.000000 14 C 4.741674 2.544878 1.562854 0.000000 15 C 5.811224 3.913747 2.553569 1.532997 0.000000 16 C 5.413979 2.953173 2.505721 1.501887 2.481021 17 C 7.162912 4.732676 4.781262 3.914684 4.691798 18 C 6.619998 4.331812 4.226516 3.661933 4.345185 19 C 10.281961 8.883462 8.850536 8.888889 9.227835 20 C 7.321838 5.299510 5.225502 4.916066 5.463559 21 C 8.296091 6.323483 6.462064 6.129628 6.763634 22 C 9.167536 7.399513 7.522747 7.323849 7.871839 23 C 9.170461 7.597955 7.554993 7.514546 7.902727 24 C 8.299131 6.772800 6.532820 6.569518 6.830939 25 C 7.332709 5.582666 5.284198 5.209736 5.523350 26 C 3.187048 2.502836 1.520207 2.534757 3.001353 27 C 3.557957 3.558821 2.529398 3.631764 3.688089 28 C 4.185644 4.691626 3.804264 4.784174 4.697598 29 C 4.493855 5.048856 4.347037 5.135728 5.138066 30 C 4.199814 4.366739 3.844403 4.425714 4.666130 31 C 3.551207 3.092113 2.557070 3.118737 3.625006 32 H 3.131285 4.454135 5.157502 6.596031 7.552778 33 H 1.080664 2.847511 3.526861 4.801228 5.821436 34 H 4.365915 2.663778 1.921353 2.471824 3.048573 35 H 4.862596 2.744967 2.170135 1.093037 2.158187 36 H 8.081221 5.685956 5.840079 4.953261 5.697620 37 H 8.535426 6.468735 6.753647 6.299220 7.052403 38 H 9.998916 8.254163 8.482656 8.257801 8.857620 39 H 8.555973 7.242441 6.880313 7.045015 7.164384 40 H 6.799302 5.117447 4.578721 4.582172 4.735855 41 H 3.864700 3.802710 2.723001 3.875154 3.838146 42 H 5.317837 6.094006 5.431360 6.189479 6.109384 43 H 4.862920 5.049458 4.694525 5.099560 5.379516 44 H 2.727600 1.090503 2.193519 2.810905 4.225625 45 H 3.309842 1.091112 2.181690 2.753360 4.188320 46 H 5.988878 4.210987 2.772475 2.166535 1.092402 47 H 6.772832 4.711446 3.507565 2.172246 1.092942 48 H 5.768954 4.233567 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610128 5.692743 0.000000 20 C 3.590449 2.535608 1.466755 4.226091 0.000000 21 C 4.716925 3.032144 2.500742 3.716785 1.403211 22 C 5.971898 4.410146 3.771762 2.451247 2.424120 23 C 6.314491 5.205622 4.263833 1.428919 2.797171 24 C 5.532206 4.942888 3.760032 2.451170 2.424746 25 C 4.148603 3.760445 2.481923 3.717113 1.403004 26 C 3.850542 6.217381 5.715530 10.201822 6.704986 27 C 4.868737 7.214201 6.515734 10.418639 7.308210 28 C 6.129053 8.515474 7.875037 11.750650 8.692785 29 C 6.577138 8.977076 8.523888 12.808935 9.494790 30 C 5.864820 8.201989 7.933822 12.641440 9.044800 31 C 4.514053 6.830264 6.574605 11.406288 7.713078 32 H 6.759455 7.928149 7.032772 8.803364 7.107608 33 H 5.676761 7.563850 7.156549 11.194078 8.009225 34 H 2.412188 4.131129 3.107945 7.020674 3.706122 35 H 2.121059 4.272495 4.332289 9.781074 5.694193 36 H 3.491418 1.081060 2.215541 6.611657 2.942284 37 H 4.824479 2.746868 2.727981 4.584390 2.163229 38 H 6.862355 5.077589 4.648219 2.673168 3.408995 39 H 6.175226 5.882386 4.631246 2.673441 3.409773 40 H 3.767012 4.026904 2.681410 4.593269 2.153018 41 H 4.889133 7.110088 6.236019 9.646340 6.839398 42 H 7.644924 10.048592 9.603846 13.824032 10.567395 43 H 6.510146 8.765875 8.639111 13.541962 9.826089 44 H 3.359008 5.079795 4.953029 9.799768 6.063351 45 H 2.559324 3.872753 3.486414 8.044742 4.415805 46 H 2.756281 4.797665 4.168665 8.517696 5.050030 47 H 2.702895 4.532614 4.420896 9.432843 5.596719 48 H 3.435155 5.726811 5.396809 10.189079 6.502670 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967902 8.999538 8.949007 7.849206 6.649375 27 C 8.626753 9.520307 9.268240 8.057022 6.988817 28 C 10.013050 10.904598 10.627082 9.395065 8.353969 29 C 10.780100 11.772787 11.621967 10.443717 9.319224 30 C 10.267473 11.363534 11.376713 10.291136 9.073502 31 C 8.911936 10.034657 10.110673 9.076472 7.823889 32 H 7.867464 8.299720 8.023325 7.273054 6.785074 33 H 9.013175 9.971222 10.031238 9.140839 8.092002 34 H 5.029547 5.920325 5.767783 4.661045 3.470588 35 H 6.797987 8.064122 8.383644 7.524490 6.151322 36 H 2.940047 4.261547 5.278876 5.290474 4.290574 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413639 2.159161 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173981 8.951202 8.567426 7.305153 6.340678 42 H 11.858660 12.838881 12.658548 11.460482 10.359549 43 H 11.003401 12.152343 12.248319 11.207781 9.956574 44 H 7.008927 8.164303 8.484999 7.726816 6.498044 45 H 5.334556 6.432054 6.740162 6.042616 4.862005 46 H 6.414539 7.393461 7.255451 6.089009 4.861695 47 H 6.811006 7.960325 8.092221 7.109960 5.798143 48 H 7.817979 8.910328 8.888749 7.764274 6.488131 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506562 5.411298 6.186194 6.971312 7.045988 33 H 3.029865 3.510011 3.877404 3.859441 3.416729 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048133 5.009174 5.062399 4.102053 36 H 7.271803 8.289873 9.586884 10.019058 9.199674 37 H 8.272346 9.073252 10.446650 11.099632 10.462045 38 H 9.975163 10.539359 11.924645 12.764121 12.310574 39 H 8.075034 8.096442 9.378535 10.519658 10.509912 40 H 5.840140 6.067091 7.410076 8.421867 8.264965 41 H 2.147234 1.082981 2.149426 3.407607 3.872095 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960762 4.031272 45 H 3.453178 4.465038 5.683903 6.108661 5.413906 46 H 3.330012 3.685447 4.785981 5.491118 5.257609 47 H 4.009167 4.748923 5.679540 6.002370 5.433429 48 H 2.665078 3.207642 3.966897 4.283428 3.885783 31 32 33 34 35 31 C 0.000000 32 H 6.362713 0.000000 33 H 2.965655 4.162889 0.000000 34 H 4.428250 4.986956 4.937401 0.000000 35 H 2.822265 7.099927 4.713173 3.478063 0.000000 36 H 7.829452 8.733353 8.487932 5.171039 5.219397 37 H 9.082602 8.327753 9.187071 5.558419 6.815502 38 H 10.966898 9.048674 10.807354 6.942582 8.936778 39 H 9.374125 7.326174 9.422324 4.961464 8.060634 40 H 7.073670 6.437595 7.516782 2.702897 5.604242 41 H 3.371253 5.057060 4.095664 3.176299 4.531466 42 H 3.392062 7.728246 4.621476 6.934236 6.071575 43 H 2.137781 7.850347 3.939603 6.552772 4.572898 44 H 2.797606 5.163369 2.683820 3.641945 2.564594 45 H 4.096520 4.613891 3.792841 2.552912 3.055810 46 H 4.260037 7.310677 6.159181 2.615245 3.063802 47 H 4.433247 8.530170 6.745732 3.861946 2.517265 48 H 3.079505 7.764853 5.621621 3.716994 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324834 0.000000 38 H 4.726941 2.462487 0.000000 39 H 6.304247 4.963953 4.307959 0.000000 40 H 4.757405 4.302304 4.962797 2.477708 0.000000 41 H 8.185292 8.731783 9.991266 7.242764 5.377096 42 H 11.087191 12.184155 13.834701 11.494182 9.442564 43 H 9.715106 11.114780 13.068685 11.478322 9.188105 44 H 5.965677 7.011513 8.965248 8.253473 6.074741 45 H 4.771488 5.428538 7.244095 6.627476 4.575396 46 H 5.813906 6.860712 8.424548 6.308449 3.967569 47 H 5.432646 7.011751 8.900356 7.515230 5.116903 48 H 6.732054 8.111573 9.907312 8.017860 5.634466 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957389 4.510140 0.000000 45 H 4.539576 7.164292 6.067817 1.773145 0.000000 46 H 3.523802 6.455013 6.092631 4.758725 4.400692 47 H 4.916947 6.925596 6.014275 4.911077 4.845057 48 H 3.563126 5.188292 4.585996 4.420080 4.745784 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572787762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028715207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000028 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2862 2406. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000172 -0.000003062 -0.000001853 2 9 -0.000000406 -0.000001631 -0.000001029 3 9 0.000002270 0.000002598 0.000001185 4 8 0.000000663 0.000000801 0.000000018 5 7 -0.000002218 0.000001119 0.000000605 6 7 -0.000001842 0.000001327 0.000001374 7 7 -0.000002974 0.000002115 0.000001773 8 7 0.000000220 -0.000000796 -0.000000669 9 7 0.000000045 0.000002049 0.000001160 10 6 -0.000002707 0.000002199 0.000002123 11 6 -0.000002465 0.000001078 0.000001232 12 6 -0.000001532 -0.000000686 -0.000000100 13 6 0.000000250 0.000000006 -0.000000233 14 6 0.000000746 -0.000001376 -0.000000853 15 6 0.000002318 -0.000000971 -0.000000946 16 6 0.000000378 -0.000001777 -0.000001228 17 6 -0.000000506 -0.000002427 -0.000001701 18 6 0.000000113 -0.000001491 -0.000000724 19 6 0.000000227 0.000001380 0.000000964 20 6 0.000000062 -0.000000662 -0.000000285 21 6 -0.000000721 -0.000000989 -0.000000765 22 6 -0.000000340 -0.000000490 -0.000000200 23 6 -0.000000170 0.000000823 0.000000525 24 6 0.000000747 0.000001105 0.000000601 25 6 0.000000769 0.000000386 0.000000170 26 6 0.000000482 0.000000157 0.000000109 27 6 0.000001344 0.000001236 0.000000474 28 6 0.000001125 0.000001589 0.000001062 29 6 0.000001229 0.000000858 0.000000229 30 6 0.000000587 -0.000000272 -0.000000282 31 6 -0.000000112 -0.000000504 -0.000000236 32 1 -0.000002984 0.000003102 0.000002447 33 1 -0.000002272 0.000000703 0.000000902 34 1 0.000000612 0.000000278 0.000000450 35 1 0.000000319 -0.000001958 -0.000001340 36 1 -0.000000595 -0.000003153 -0.000001827 37 1 -0.000001296 -0.000001826 -0.000000953 38 1 -0.000001208 -0.000000639 -0.000000213 39 1 0.000001363 0.000001919 0.000001024 40 1 0.000001307 0.000000705 0.000000187 41 1 0.000001435 0.000001837 0.000000918 42 1 0.000001334 0.000001118 0.000000518 43 1 0.000000114 -0.000000837 -0.000000556 44 1 -0.000001854 -0.000000989 -0.000000450 45 1 -0.000001704 -0.000000514 -0.000000003 46 1 0.000002711 -0.000000450 -0.000000766 47 1 0.000002704 -0.000002008 -0.000001742 48 1 0.000002602 -0.000000980 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000079 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 DE= 4.27D-11 DEPred=-1.85D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00297 0.00333 0.00460 0.00674 Eigenvalues --- 0.00876 0.00967 0.01494 0.01581 0.01654 Eigenvalues --- 0.01809 0.01901 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02239 0.02241 0.02279 0.02289 0.02434 Eigenvalues --- 0.02489 0.02571 0.03052 0.03384 0.04686 Eigenvalues --- 0.04788 0.04903 0.05243 0.05482 0.05546 Eigenvalues --- 0.05636 0.06032 0.06166 0.06715 0.07241 Eigenvalues --- 0.07296 0.08456 0.08505 0.09366 0.12692 Eigenvalues --- 0.14866 0.15708 0.15750 0.15905 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16020 0.16105 0.16147 0.16874 0.18499 Eigenvalues --- 0.19201 0.20615 0.21259 0.22011 0.22159 Eigenvalues --- 0.22621 0.22957 0.23383 0.23659 0.23966 Eigenvalues --- 0.24277 0.24724 0.24953 0.24978 0.25030 Eigenvalues --- 0.25191 0.25461 0.25823 0.25974 0.27120 Eigenvalues --- 0.27855 0.28864 0.29643 0.30177 0.30496 Eigenvalues --- 0.31833 0.33565 0.34387 0.34452 0.34562 Eigenvalues --- 0.34601 0.34791 0.34877 0.34962 0.35294 Eigenvalues --- 0.35361 0.35389 0.35410 0.35431 0.35454 Eigenvalues --- 0.35657 0.35915 0.35970 0.36589 0.37163 Eigenvalues --- 0.40852 0.41402 0.42045 0.42306 0.42764 Eigenvalues --- 0.42986 0.43745 0.45375 0.46234 0.46451 Eigenvalues --- 0.46744 0.46976 0.47176 0.47300 0.47745 Eigenvalues --- 0.48013 0.48241 0.49532 0.51307 0.52266 Eigenvalues --- 0.52659 0.54182 0.54703 0.56095 0.59467 Eigenvalues --- 0.63863 0.67461 1.25847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.35276757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32603091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91041 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -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 0.000214 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.142126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984561 6.706576 2 9 0 -2.013902 10.796819 2.824169 3 9 0 2.464227 9.475805 0.054688 4 8 0 1.049264 8.394189 4.507855 5 7 0 1.082879 11.160501 5.095209 6 7 0 2.109129 10.876172 5.923566 7 7 0 2.699875 12.491265 4.453080 8 7 0 -0.529462 7.361479 6.476716 9 7 0 3.814891 4.263591 11.912351 10 6 0 3.051017 11.701034 5.500384 11 6 0 1.453046 12.115844 4.224256 12 6 0 -0.144421 10.404212 5.144753 13 6 0 -0.083991 9.167698 4.205086 14 6 0 -1.387620 8.322158 4.372802 15 6 0 -1.376693 7.099889 3.447589 16 6 0 -1.519711 7.874377 5.800286 17 6 0 -2.201389 7.296838 8.062146 18 6 0 -0.888186 7.035688 7.764750 19 6 0 3.015957 4.735889 11.210893 20 6 0 0.111700 6.450421 8.664228 21 6 0 -0.089872 6.417081 10.052485 22 6 0 0.857227 5.852497 10.892014 23 6 0 2.034406 5.315558 10.349294 24 6 0 2.251682 5.350555 8.964496 25 6 0 1.294998 5.914451 8.134170 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203946 9.323249 2.033711 28 6 0 1.350989 9.800108 0.739064 29 6 0 0.394720 10.599317 0.128563 30 6 0 -0.748826 10.926075 0.851649 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024541 11.737382 5.970430 33 1 0 0.791155 12.502622 3.462588 34 1 0 0.849607 7.941599 5.352551 35 1 0 -2.242405 8.956943 4.125575 36 1 0 -2.739525 7.104588 8.979828 37 1 0 -0.985633 6.851703 10.484774 38 1 0 0.697460 5.832052 11.965099 39 1 0 3.163561 4.934047 8.548897 40 1 0 1.454357 5.936668 7.061476 41 1 0 1.972799 8.705786 2.481432 42 1 0 0.543999 10.955184 -0.885119 43 1 0 -1.529215 11.547651 0.425440 44 1 0 -0.975087 11.056991 4.874439 45 1 0 -0.276059 10.079111 6.177955 46 1 0 -0.498530 6.482905 3.651314 47 1 0 -2.273876 6.495019 3.601589 48 1 0 -1.346505 7.412867 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857453 5.491190 2.828179 0.000000 6 N 5.918661 5.158677 6.044076 3.047587 1.349151 7 N 7.604247 5.267276 5.338012 4.417414 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344813 12.619546 13.022889 8.918357 10.074953 10 C 7.199028 5.799408 5.911985 3.990908 2.080843 11 C 6.558805 3.964820 5.037617 3.754222 1.344717 12 C 4.052405 3.005696 5.794458 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985707 5.900317 2.441686 3.831635 15 C 3.744836 3.802891 5.648842 2.946972 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302493 9.520254 4.940031 5.875119 18 C 2.541726 6.310522 8.754308 4.025743 5.293924 19 C 8.184067 11.505281 12.133925 7.885542 9.078217 20 C 3.979944 7.583907 9.423986 4.683236 5.988818 21 C 4.700435 8.667903 10.762674 5.995791 6.960600 22 C 6.075047 9.888368 11.539430 6.874196 7.863128 23 C 6.759567 10.151874 11.111765 6.676143 7.916703 24 C 6.290301 9.249898 9.820771 5.529120 7.077638 25 C 4.973003 7.936149 8.906648 4.399961 6.066410 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423559 3.626401 2.351194 2.647351 3.572524 28 C 7.602523 4.082106 1.346418 4.033786 4.571493 29 C 7.848566 3.620325 2.355970 4.946636 5.045400 30 C 6.926737 2.346904 3.614158 4.797021 4.627948 31 C 5.594077 1.355625 4.073139 3.684588 3.621763 32 H 7.994054 6.873602 6.522676 4.708326 3.122848 33 H 6.728610 3.344501 4.855365 4.247166 2.133505 34 H 4.076662 4.769139 5.747011 0.978883 3.237587 35 H 2.859032 2.265175 6.244496 3.361237 4.105286 36 H 2.451018 7.214654 10.599991 6.001378 6.793487 37 H 4.426877 8.677911 11.294872 6.499510 7.203603 38 H 6.776610 10.749744 12.579996 7.892959 8.702661 39 H 7.115643 9.692819 9.657547 5.724758 7.417947 40 H 4.911212 7.321521 7.914569 3.567141 5.593982 41 H 6.561618 4.514828 2.592975 2.248644 3.694511 42 H 8.887387 4.508520 2.599822 5.991507 6.008067 43 H 7.368712 2.559799 4.514153 5.767060 5.364668 44 H 4.108302 2.313101 6.128542 3.364951 2.072361 45 H 3.472938 3.844878 6.735544 2.717476 2.046572 46 H 4.221833 4.646544 5.538149 2.604292 5.144472 47 H 3.518558 4.379207 6.626856 3.933373 5.938470 48 H 4.646111 3.475038 4.927584 3.338095 5.216046 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390495 0.000000 9 N 9.083028 11.161478 7.616852 0.000000 10 C 1.321603 1.358164 5.710061 9.849486 0.000000 11 C 2.203381 1.322076 5.622091 11.240240 2.086644 12 C 2.430593 3.595027 3.343742 9.959104 3.466849 13 C 3.268307 4.342523 2.936184 9.932446 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704535 6.833473 3.156238 10.327115 6.707392 16 C 4.711098 6.398087 1.304307 8.879926 5.968651 17 C 5.997142 8.001863 2.305017 7.760173 7.317604 18 C 5.207991 7.321520 1.376173 6.856095 6.512305 19 C 8.153603 10.291443 6.471178 1.163359 9.006908 20 C 5.575680 7.805396 2.454857 5.389448 6.798413 21 C 6.462744 8.719617 3.724412 4.831542 7.648984 22 C 7.175656 9.430189 4.867729 3.509057 8.251531 23 C 7.107256 9.311228 5.075044 2.592278 8.082063 24 C 6.308726 8.458338 4.238824 3.509268 7.277884 25 C 5.492564 7.666719 2.858269 4.832167 6.595830 26 C 3.956524 4.229983 4.394267 11.252932 4.540606 27 C 4.285079 4.257638 5.156893 11.401960 4.591661 28 C 5.348995 4.780767 6.511810 12.710868 5.401275 29 C 6.049620 5.253062 7.185872 13.809296 6.093123 30 C 5.821919 5.226248 6.663021 13.695084 6.053933 31 C 4.845261 4.734380 5.331328 12.482712 5.328027 32 H 2.100639 2.150681 6.335914 9.550285 1.081672 33 H 3.230915 2.150446 6.104126 12.182902 3.146765 34 H 3.244098 4.993195 1.871395 8.084035 4.359060 35 H 5.084492 6.084803 3.317761 10.924846 6.118860 36 H 6.861124 8.893526 3.349020 7.722132 8.170937 37 H 6.824845 9.042618 4.066016 5.637493 8.040814 38 H 7.996003 10.236465 5.828106 3.490162 9.043048 39 H 6.581264 8.608267 4.881063 3.490926 7.422817 40 H 5.110994 7.163643 2.511488 5.648211 6.181767 41 H 4.071541 4.329652 4.902119 10.586247 4.387269 42 H 6.986707 5.958500 8.262182 14.807140 6.900440 43 H 6.627052 5.915868 7.425732 14.613901 6.837917 44 H 3.262783 3.967371 4.052492 10.891574 4.125059 45 H 2.527675 4.201174 2.745723 9.134519 3.762867 46 H 5.591405 6.853686 2.959011 9.579963 6.576261 47 H 6.617915 7.836976 3.472764 10.541400 7.685212 48 H 6.028813 6.809967 4.157433 11.270749 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544878 1.562855 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162898 4.732660 4.781255 3.914684 4.691806 18 C 6.620004 4.331804 4.226512 3.661932 4.345186 19 C 10.282001 8.883464 8.850534 8.888886 9.227825 20 C 7.321856 5.299506 5.225499 4.916064 5.463556 21 C 8.296068 6.323450 6.462043 6.129621 6.763636 22 C 9.167525 7.399488 7.522729 7.323843 7.871839 23 C 9.170495 7.597956 7.554991 7.514543 7.902719 24 C 8.299207 6.772828 6.532835 6.569520 6.830924 25 C 7.332782 5.582697 5.284216 5.209739 5.523336 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558815 2.529397 3.631769 3.688099 28 C 4.185644 4.691619 3.804263 4.784179 4.697610 29 C 4.493841 5.048851 4.347037 5.135733 5.138076 30 C 4.199794 4.366737 3.844403 4.425716 4.666136 31 C 3.551193 3.092112 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157494 6.596033 7.552773 33 H 1.080664 2.847508 3.526882 4.801232 5.821452 34 H 4.365949 2.663782 1.921354 2.471824 3.048568 35 H 4.862587 2.744968 2.170136 1.093037 2.158187 36 H 8.081200 5.685937 5.840072 4.953262 5.697631 37 H 8.535363 6.468677 6.753612 6.299208 7.052410 38 H 9.998880 8.254122 8.482629 8.257793 8.857623 39 H 8.556085 7.242489 6.880341 7.045020 7.164364 40 H 6.799415 5.117506 4.578759 4.582178 4.735832 41 H 3.864722 3.802703 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109396 43 H 4.862893 5.049458 4.694526 5.099561 5.379520 44 H 2.727588 1.090503 2.193516 2.810896 4.225618 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815891 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610126 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716921 3.032149 2.500741 3.716785 1.403210 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532207 4.942883 3.760031 2.451169 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715526 10.201820 6.704983 27 C 4.868740 7.214199 6.515732 10.418634 7.308207 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577140 8.977075 8.523887 12.808931 9.494788 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759474 7.928172 7.032808 8.803443 7.107659 33 H 5.676758 7.563824 7.156546 11.194111 8.009235 34 H 2.412189 4.131125 3.107942 7.020671 3.706119 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824472 2.746878 2.727980 4.584391 2.163228 38 H 6.862351 5.077595 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631245 2.673440 3.409772 40 H 3.767015 4.026895 2.681408 4.593270 2.153017 41 H 4.889136 7.110087 6.236017 9.646334 6.839395 42 H 7.644927 10.048592 9.603845 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079768 4.953012 9.799766 6.063340 45 H 2.559327 3.872739 3.486408 8.044741 4.415801 46 H 2.756281 4.797672 4.168664 8.517683 5.050024 47 H 2.702898 4.532630 4.420902 9.432835 5.596720 48 H 3.435155 5.726818 5.396808 10.189067 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967882 8.999521 8.949004 7.849220 6.649392 27 C 8.626732 9.520287 9.268235 8.057036 6.988834 28 C 10.013029 10.904578 10.627077 9.395078 8.353985 29 C 10.780081 11.772769 11.621963 10.443731 9.319239 30 C 10.267454 11.363517 11.376711 10.291149 9.073517 31 C 8.911917 10.034641 10.110672 9.076486 7.823904 32 H 7.867475 8.299744 8.023399 7.273172 6.785183 33 H 9.013143 9.971203 10.031266 9.140908 8.092066 34 H 5.029528 5.920309 5.767780 4.661059 3.470607 35 H 6.797981 8.064118 8.383643 7.524493 6.151326 36 H 2.940054 4.261550 5.278871 5.290464 4.290564 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877715 3.395877 2.144933 1.084695 41 H 8.173960 8.951181 8.567421 7.305167 6.340696 42 H 11.858640 12.838862 12.658544 11.460496 10.359564 43 H 11.003383 12.152327 12.248317 11.207794 9.956588 44 H 7.008889 8.164273 8.484996 7.726838 6.498066 45 H 5.334520 6.432025 6.740160 6.042642 4.862036 46 H 6.414540 7.393459 7.255440 6.088989 4.861676 47 H 6.811020 7.960335 8.092215 7.109940 5.798122 48 H 7.817978 8.910325 8.888739 7.764259 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506529 5.411243 6.186121 6.971241 7.045933 33 H 3.029893 3.510057 3.877445 3.859463 3.416730 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272312 9.073217 10.446614 11.099598 10.462011 38 H 9.975136 10.539329 11.924614 12.764092 12.310548 39 H 8.075061 8.096470 9.378563 10.519685 10.509938 40 H 5.840175 6.067129 7.410111 8.421900 8.264995 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031275 45 H 3.453177 4.465032 5.683896 6.108658 5.413908 46 H 3.330018 3.685460 4.785996 5.491130 5.257616 47 H 4.009170 4.748934 5.679552 6.002380 5.433434 48 H 2.665080 3.207651 3.966910 4.283439 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362676 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986978 4.937439 0.000000 35 H 2.822265 7.099925 4.713160 3.478064 0.000000 36 H 7.829447 8.733375 8.487897 5.171034 5.219398 37 H 9.082568 8.327725 9.186999 5.558389 6.815491 38 H 10.966872 9.048671 10.807311 6.942559 8.936771 39 H 9.374152 7.326333 9.422429 4.961490 8.060641 40 H 7.073701 6.437741 7.516887 2.702942 5.604250 41 H 3.371253 5.057008 4.095718 3.176297 4.531471 42 H 3.392062 7.728166 4.621494 6.934235 6.071579 43 H 2.137780 7.850294 3.939588 6.552772 4.572900 44 H 2.797609 5.163372 2.683800 3.641946 2.564585 45 H 4.096523 4.613902 3.792832 2.552915 3.055821 46 H 4.260040 7.310677 6.159212 2.615238 3.063802 47 H 4.433248 8.530172 6.745741 3.861943 2.517264 48 H 3.079506 7.764835 5.621640 3.716987 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726950 2.462489 0.000000 39 H 6.304234 4.963954 4.307959 0.000000 40 H 4.757389 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731748 9.991235 7.242794 5.377137 42 H 11.087191 12.184121 13.834671 11.494209 9.442596 43 H 9.715102 11.114747 13.068660 11.478347 9.188134 44 H 5.965647 7.011449 8.965203 8.253514 6.074788 45 H 4.771471 5.428475 7.244051 6.627521 4.575455 46 H 5.813915 6.860719 8.424549 6.308422 3.967537 47 H 5.432665 7.011778 8.900374 7.515199 5.116864 48 H 6.732064 8.111576 9.907311 8.017841 5.634446 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539567 7.164288 6.067820 1.773146 0.000000 46 H 3.523817 6.455026 6.092637 4.758719 4.400694 47 H 4.916959 6.925608 6.014277 4.911068 4.845064 48 H 3.563136 5.188305 4.586001 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574833082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030760114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000033 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 124. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2770 368. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000258 -0.000003010 -0.000001815 2 9 -0.000000483 -0.000001620 -0.000000896 3 9 0.000002148 0.000002591 0.000001273 4 8 0.000000727 0.000000681 0.000000446 5 7 -0.000002184 0.000000543 0.000000975 6 7 -0.000002313 0.000001504 0.000001286 7 7 -0.000002597 0.000002103 0.000002001 8 7 0.000000406 -0.000000859 -0.000000759 9 7 0.000000108 0.000002000 0.000001228 10 6 -0.000002735 0.000002452 0.000001770 11 6 -0.000002389 0.000001062 0.000001118 12 6 -0.000001355 -0.000000272 -0.000000017 13 6 -0.000000035 -0.000000202 -0.000000108 14 6 0.000000860 -0.000001187 -0.000001007 15 6 0.000002222 -0.000001196 -0.000001171 16 6 0.000000447 -0.000001712 -0.000001014 17 6 -0.000000357 -0.000002552 -0.000001560 18 6 0.000000012 -0.000001381 -0.000000812 19 6 0.000000177 0.000001423 0.000000951 20 6 0.000000023 -0.000000649 -0.000000519 21 6 -0.000000704 -0.000001077 -0.000000490 22 6 -0.000000818 -0.000000302 -0.000000099 23 6 0.000000184 0.000000658 0.000000408 24 6 0.000000807 0.000001130 0.000000532 25 6 0.000000772 0.000000473 0.000000113 26 6 0.000000496 0.000000156 -0.000000031 27 6 0.000001168 0.000001216 0.000000628 28 6 0.000001417 0.000001608 0.000000708 29 6 0.000001144 0.000000832 0.000000323 30 6 0.000000420 -0.000000252 -0.000000157 31 6 0.000000151 -0.000000528 -0.000000439 32 1 -0.000003041 0.000003047 0.000002470 33 1 -0.000002341 0.000000737 0.000000769 34 1 0.000000572 0.000000482 0.000000172 35 1 0.000000353 -0.000001972 -0.000001331 36 1 -0.000000736 -0.000003115 -0.000001891 37 1 -0.000001277 -0.000001902 -0.000000944 38 1 -0.000001234 -0.000000669 -0.000000182 39 1 0.000001400 0.000001956 0.000000986 40 1 0.000001361 0.000000707 0.000000240 41 1 0.000001452 0.000001841 0.000000911 42 1 0.000001362 0.000001118 0.000000467 43 1 0.000000150 -0.000000839 -0.000000553 44 1 -0.000001860 -0.000001020 -0.000000310 45 1 -0.000001703 -0.000000664 -0.000000144 46 1 0.000002733 -0.000000434 -0.000000742 47 1 0.000002748 -0.000001929 -0.000001705 48 1 0.000002600 -0.000000984 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000042 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 54 DE= -2.68D-11 DEPred=-3.14D-11 R= 8.54D-01 Trust test= 8.54D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00217 0.00281 0.00323 0.00440 0.00756 Eigenvalues --- 0.00866 0.00961 0.01477 0.01584 0.01655 Eigenvalues --- 0.01810 0.01899 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02275 0.02290 0.02438 Eigenvalues --- 0.02487 0.02549 0.03052 0.03386 0.04682 Eigenvalues --- 0.04783 0.04895 0.05249 0.05497 0.05555 Eigenvalues --- 0.05636 0.06043 0.06157 0.06747 0.07263 Eigenvalues --- 0.07341 0.08462 0.08501 0.09363 0.12739 Eigenvalues --- 0.15225 0.15699 0.15765 0.15914 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16022 0.16101 0.16166 0.16987 0.18535 Eigenvalues --- 0.19286 0.20610 0.21294 0.22014 0.22126 Eigenvalues --- 0.22597 0.22957 0.23408 0.23644 0.23977 Eigenvalues --- 0.24275 0.24728 0.24949 0.24982 0.25035 Eigenvalues --- 0.25211 0.25465 0.25818 0.25960 0.27145 Eigenvalues --- 0.27810 0.28888 0.29653 0.30176 0.30520 Eigenvalues --- 0.31861 0.33551 0.34389 0.34455 0.34578 Eigenvalues --- 0.34601 0.34792 0.34888 0.34965 0.35295 Eigenvalues --- 0.35362 0.35389 0.35411 0.35430 0.35455 Eigenvalues --- 0.35657 0.35914 0.35986 0.36584 0.37166 Eigenvalues --- 0.40924 0.41396 0.42135 0.42308 0.42721 Eigenvalues --- 0.43018 0.43824 0.45375 0.46186 0.46511 Eigenvalues --- 0.46766 0.46953 0.47190 0.47323 0.47777 Eigenvalues --- 0.47998 0.48354 0.49500 0.51523 0.52361 Eigenvalues --- 0.52618 0.54167 0.54623 0.56100 0.59398 Eigenvalues --- 0.64079 0.67578 1.25871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.25036328D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16877129D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.435754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984554 6.706573 2 9 0 -2.013902 10.796831 2.824173 3 9 0 2.464204 9.475785 0.054670 4 8 0 1.049262 8.394194 4.507852 5 7 0 1.082890 11.160494 5.095214 6 7 0 2.109121 10.876167 5.923595 7 7 0 2.699913 12.491228 4.453092 8 7 0 -0.529462 7.361488 6.476718 9 7 0 3.814899 4.263612 11.912355 10 6 0 3.051026 11.701011 5.500415 11 6 0 1.453083 12.115818 4.224251 12 6 0 -0.144418 10.404219 5.144750 13 6 0 -0.083994 9.167704 4.205083 14 6 0 -1.387623 8.322165 4.372803 15 6 0 -1.376701 7.099897 3.447589 16 6 0 -1.519712 7.874383 5.800286 17 6 0 -2.201393 7.296829 8.062141 18 6 0 -0.888187 7.035689 7.764749 19 6 0 3.015964 4.735907 11.210896 20 6 0 0.111701 6.450426 8.664227 21 6 0 -0.089891 6.417046 10.052480 22 6 0 0.857210 5.852466 10.892010 23 6 0 2.034411 5.315570 10.349295 24 6 0 2.251707 5.350607 8.964501 25 6 0 1.295021 5.914498 8.134175 26 6 0 0.063126 9.644429 2.769076 27 6 0 1.203934 9.323242 2.033700 28 6 0 1.350972 9.800096 0.739051 29 6 0 0.394703 10.599309 0.128554 30 6 0 -0.748836 10.926076 0.851646 31 6 0 -0.893633 10.448155 2.145099 32 1 0 4.024542 11.737356 5.970479 33 1 0 0.791211 12.502590 3.462564 34 1 0 0.849605 7.941607 5.352549 35 1 0 -2.242407 8.956953 4.125579 36 1 0 -2.739531 7.104573 8.979820 37 1 0 -0.985670 6.851632 10.484767 38 1 0 0.697426 5.831990 11.965092 39 1 0 3.163603 4.934133 8.548905 40 1 0 1.454396 5.936744 7.061484 41 1 0 1.972786 8.705776 2.481419 42 1 0 0.543979 10.955172 -0.885130 43 1 0 -1.529224 11.547655 0.425439 44 1 0 -0.975078 11.057005 4.874433 45 1 0 -0.276064 10.079117 6.177951 46 1 0 -0.498539 6.482912 3.651310 47 1 0 -2.273885 6.495029 3.601594 48 1 0 -1.346519 7.412875 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893388 0.000000 3 F 8.733768 5.428512 0.000000 4 O 4.621835 4.241510 4.796116 0.000000 5 N 5.414371 3.857460 5.491207 2.828169 0.000000 6 N 5.918656 5.158684 6.044124 3.047593 1.349150 7 N 7.604258 5.267296 5.338031 4.417391 2.190420 8 N 2.553787 5.229362 7.394253 2.726771 4.352088 9 N 9.344815 12.619545 13.022896 8.918359 10.074932 10 C 7.199027 5.799423 5.912033 3.990900 2.080843 11 C 6.558823 3.964837 5.037613 3.754196 1.344717 12 C 4.052418 3.005693 5.794464 2.422955 1.442461 13 C 4.016653 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900312 2.441686 3.831634 15 C 3.744828 3.802893 5.648831 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250787 17 C 1.714922 6.302498 9.520254 4.940034 5.875124 18 C 2.541726 6.310524 8.754308 4.025745 5.293919 19 C 8.184068 11.505280 12.133930 7.885543 9.078197 20 C 3.979944 7.583908 9.423988 4.683237 5.988807 21 C 4.700434 8.667916 10.762690 5.995806 6.960618 22 C 6.075046 9.888378 11.539446 6.874209 7.863138 23 C 6.759569 10.151873 11.111769 6.676145 7.916685 24 C 6.290303 9.249887 9.820761 5.529107 7.077592 25 C 4.973005 7.936137 8.906636 4.399945 6.066363 26 C 5.254862 2.375945 3.627894 2.357730 2.957920 27 C 6.423559 3.626400 2.351194 2.647353 3.572536 28 C 7.602522 4.082106 1.346417 4.033788 4.571510 29 C 7.848566 3.620325 2.355970 4.946638 5.045418 30 C 6.926739 2.346905 3.614158 4.797022 4.627963 31 C 5.594081 1.355625 4.073139 3.684589 3.621774 32 H 7.994046 6.873618 6.522741 4.708323 3.122847 33 H 6.728638 3.344520 4.855327 4.247132 2.133505 34 H 4.076664 4.769137 5.747013 0.978883 3.237573 35 H 2.859033 2.265177 6.244491 3.361237 4.105288 36 H 2.451017 7.214659 10.599991 6.001382 6.793495 37 H 4.426876 8.677935 11.294899 6.499536 7.203646 38 H 6.776608 10.749760 12.580020 7.892979 8.702687 39 H 7.115646 9.692799 9.657525 5.724734 7.417878 40 H 4.911217 7.321499 7.914541 3.567104 5.593908 41 H 6.561617 4.514828 2.592975 2.248646 3.694520 42 H 8.887386 4.508521 2.599822 5.991508 6.008086 43 H 7.368715 2.559799 4.514153 5.767061 5.364683 44 H 4.108326 2.313096 6.128543 3.364951 2.072362 45 H 3.472945 3.844869 6.735551 2.717478 2.046571 46 H 4.221825 4.646545 5.538136 2.604294 5.144468 47 H 3.518543 4.379210 6.626844 3.933375 5.938468 48 H 4.646103 3.475040 4.927573 3.338100 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429564 6.390474 0.000000 9 N 9.082996 11.161427 7.616853 0.000000 10 C 1.321603 1.358164 5.710037 9.849435 0.000000 11 C 2.203381 1.322076 5.622076 11.240207 2.086644 12 C 2.430592 3.595028 3.343741 9.959102 3.466848 13 C 3.268315 4.342518 2.936184 9.932447 4.233661 14 C 4.599467 5.839134 2.466941 10.019128 5.691196 15 C 5.704540 6.833467 3.156242 10.327123 6.707393 16 C 4.711087 6.398080 1.304307 8.879928 5.968639 17 C 5.997131 8.001864 2.305017 7.760175 7.317593 18 C 5.207973 7.321506 1.376174 6.856096 6.512284 19 C 8.153571 10.291395 6.471180 1.163359 9.006858 20 C 5.575656 7.805370 2.454857 5.389449 6.798381 21 C 6.462748 8.719624 3.724416 4.831541 7.648983 22 C 7.175654 9.430185 4.867732 3.509057 8.251522 23 C 7.107225 9.311185 5.075045 2.592278 8.082017 24 C 6.308666 8.458261 4.238822 3.509269 7.277805 25 C 5.492503 7.666647 2.858266 4.832168 6.595755 26 C 3.956547 4.229991 4.394267 11.252934 4.540627 27 C 4.285116 4.257646 5.156892 11.401965 4.591694 28 C 5.349038 4.780788 6.511809 12.710873 5.401319 29 C 6.049659 5.253092 7.185871 13.809299 6.093168 30 C 5.821948 5.226279 6.663020 13.695086 6.053969 31 C 4.845282 4.734401 5.331327 12.482713 5.328052 32 H 2.100638 2.150680 6.335886 9.550219 1.081672 33 H 3.230914 2.150446 6.104115 12.182873 3.146765 34 H 3.244090 4.993167 1.871395 8.084037 4.359041 35 H 5.084490 6.084809 3.317761 10.924847 6.118862 36 H 6.861113 8.893531 3.349020 7.722135 8.170928 37 H 6.824874 9.042659 4.066023 5.637492 8.040843 38 H 7.996018 10.236482 5.828111 3.490161 9.043058 39 H 6.581182 8.608158 4.881060 3.490928 7.422709 40 H 5.110907 7.163539 2.511482 5.648211 6.181662 41 H 4.071579 4.329649 4.902118 10.586253 4.387297 42 H 6.986748 5.958535 8.262181 14.807144 6.900489 43 H 6.627078 5.915904 7.425731 14.613903 6.837952 44 H 3.262779 3.967377 4.052497 10.891575 4.125059 45 H 2.527666 4.201174 2.745719 9.134520 3.762862 46 H 5.591410 6.853672 2.959017 9.579974 6.576258 47 H 6.617916 7.836972 3.472766 10.541407 7.685211 48 H 6.028826 6.809968 4.157437 11.270758 6.880033 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324809 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811226 3.913747 2.553569 1.532997 0.000000 16 C 5.413979 2.953172 2.505721 1.501887 2.481021 17 C 7.162908 4.732672 4.781260 3.914684 4.691800 18 C 6.619999 4.331810 4.226515 3.661933 4.345186 19 C 10.281969 8.883462 8.850535 8.888888 9.227832 20 C 7.321842 5.299509 5.225501 4.916066 5.463558 21 C 8.296085 6.323475 6.462059 6.129626 6.763635 22 C 9.167533 7.399508 7.522743 7.323848 7.871839 23 C 9.170468 7.597956 7.554992 7.514545 7.902725 24 C 8.299148 6.772807 6.532823 6.569518 6.830936 25 C 7.332726 5.582673 5.284202 5.209737 5.523347 26 C 3.187049 2.502835 1.520207 2.534757 3.001354 27 C 3.557959 3.558819 2.529398 3.631765 3.688092 28 C 4.185643 4.691624 3.804264 4.784175 4.697601 29 C 4.493852 5.048854 4.347037 5.135729 5.138069 30 C 4.199810 4.366738 3.844403 4.425714 4.666131 31 C 3.551204 3.092112 2.557070 3.118737 3.625006 32 H 3.131285 4.454135 5.157500 6.596031 7.552776 33 H 1.080664 2.847510 3.526866 4.801229 5.821440 34 H 4.365923 2.663779 1.921353 2.471824 3.048572 35 H 4.862594 2.744967 2.170135 1.093037 2.158187 36 H 8.081215 5.685951 5.840077 4.953261 5.697623 37 H 8.535411 6.468722 6.753639 6.299217 7.052405 38 H 9.998907 8.254153 8.482649 8.257800 8.857621 39 H 8.555999 7.242452 6.880319 7.045016 7.164379 40 H 6.799328 5.117461 4.578730 4.582173 4.735850 41 H 3.864704 3.802708 2.723001 3.875156 3.838150 42 H 5.317833 6.094005 5.431360 6.189481 6.109387 43 H 4.862914 5.049458 4.694525 5.099560 5.379517 44 H 2.727598 1.090503 2.193518 2.810903 4.225623 45 H 3.309841 1.091112 2.181690 2.753361 4.188320 46 H 5.988883 4.210987 2.772475 2.166535 1.092402 47 H 6.772833 4.711446 3.507566 2.172246 1.092942 48 H 5.768955 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610128 5.692743 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410146 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942887 3.760032 2.451170 2.424746 25 C 4.148603 3.760444 2.481923 3.717113 1.403004 26 C 3.850542 6.217380 5.715529 10.201821 6.704985 27 C 4.868738 7.214201 6.515733 10.418637 7.308210 28 C 6.129054 8.515474 7.875037 11.750648 8.692784 29 C 6.577138 8.977076 8.523888 12.808934 9.494790 30 C 5.864821 8.201988 7.933822 12.641439 9.044799 31 C 4.514053 6.830262 6.574604 11.406288 7.713078 32 H 6.759459 7.928153 7.032779 8.803380 7.107619 33 H 5.676760 7.563844 7.156548 11.194085 8.009228 34 H 2.412188 4.131128 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611657 2.942284 37 H 4.824478 2.746871 2.727981 4.584390 2.163228 38 H 6.862354 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882385 4.631246 2.673441 3.409773 40 H 3.767013 4.026902 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236019 9.646338 6.839397 42 H 7.644925 10.048592 9.603846 13.824030 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359005 5.079789 4.953025 9.799768 6.063349 45 H 2.559324 3.872749 3.486413 8.044742 4.415805 46 H 2.756281 4.797667 4.168665 8.517693 5.050028 47 H 2.702896 4.532618 4.420898 9.432841 5.596719 48 H 3.435155 5.726813 5.396809 10.189076 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967898 8.999534 8.949006 7.849209 6.649379 27 C 8.626748 9.520302 9.268238 8.057025 6.988821 28 C 10.013045 10.904593 10.627081 9.395068 8.353973 29 C 10.780096 11.772783 11.621965 10.443720 9.319227 30 C 10.267469 11.363530 11.376712 10.291139 9.073505 31 C 8.911931 10.034653 10.110673 9.076475 7.823892 32 H 7.867465 8.299723 8.023340 7.273079 6.785098 33 H 9.013167 9.971217 10.031244 9.140855 8.092017 34 H 5.029542 5.920321 5.767782 4.661048 3.470592 35 H 6.797986 8.064121 8.383644 7.524490 6.151323 36 H 2.940049 4.261548 5.278875 5.290472 4.290572 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413639 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173976 8.951197 8.567425 7.305156 6.340682 42 H 11.858655 12.838877 12.658547 11.460485 10.359552 43 H 11.003397 12.152339 12.248318 11.207784 9.956577 44 H 7.008919 8.164297 8.484999 7.726822 6.498050 45 H 5.334548 6.432048 6.740162 6.042623 4.862013 46 H 6.414539 7.393461 7.255448 6.089004 4.861690 47 H 6.811010 7.960328 8.092220 7.109955 5.798138 48 H 7.817979 8.910328 8.888747 7.764270 6.488128 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506554 5.411285 6.186177 6.971296 7.045975 33 H 3.029871 3.510021 3.877412 3.859446 3.416729 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761921 4.048134 5.009175 5.062400 4.102053 36 H 7.271802 8.289873 9.586884 10.019058 9.199673 37 H 8.272338 9.073244 10.446641 11.099624 10.462037 38 H 9.975156 10.539351 11.924638 12.764114 12.310568 39 H 8.075040 8.096448 9.378542 10.519664 10.509917 40 H 5.840148 6.067100 7.410084 8.421875 8.264972 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977913 4.908331 4.960761 4.031271 45 H 3.453177 4.465037 5.683901 6.108660 5.413906 46 H 3.330014 3.685450 4.785985 5.491121 5.257611 47 H 4.009168 4.748926 5.679543 6.002373 5.433430 48 H 2.665078 3.207645 3.966901 4.283431 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362705 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986960 4.937410 0.000000 35 H 2.822265 7.099926 4.713170 3.478063 0.000000 36 H 7.829451 8.733356 8.487924 5.171037 5.219397 37 H 9.082594 8.327744 9.187054 5.558412 6.815500 38 H 10.966892 9.048671 10.807344 6.942576 8.936777 39 H 9.374131 7.326209 9.422348 4.961469 8.060635 40 H 7.073677 6.437628 7.516806 2.702907 5.604244 41 H 3.371253 5.057047 4.095676 3.176299 4.531468 42 H 3.392062 7.728228 4.621480 6.934236 6.071576 43 H 2.137780 7.850335 3.939600 6.552772 4.572899 44 H 2.797606 5.163370 2.683815 3.641946 2.564591 45 H 4.096520 4.613894 3.792839 2.552913 3.055812 46 H 4.260038 7.310676 6.159188 2.615244 3.063802 47 H 4.433247 8.530170 6.745735 3.861946 2.517265 48 H 3.079505 7.764849 5.621626 3.716993 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726943 2.462487 0.000000 39 H 6.304244 4.963954 4.307959 0.000000 40 H 4.757401 4.302303 4.962797 2.477709 0.000000 41 H 8.185292 8.731775 9.991258 7.242770 5.377105 42 H 11.087191 12.184147 13.834694 11.494188 9.442571 43 H 9.715105 11.114772 13.068679 11.478327 9.188112 44 H 5.965670 7.011499 8.965238 8.253483 6.074752 45 H 4.771484 5.428523 7.244085 6.627488 4.575410 46 H 5.813909 6.860714 8.424548 6.308442 3.967561 47 H 5.432651 7.011758 8.900361 7.515222 5.116894 48 H 6.732056 8.111574 9.907312 8.017855 5.634461 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957388 4.510140 0.000000 45 H 4.539575 7.164291 6.067817 1.773145 0.000000 46 H 3.523807 6.455016 6.092632 4.758723 4.400693 47 H 4.916951 6.925599 6.014275 4.911075 4.845059 48 H 3.563130 5.188296 4.585997 4.420078 4.745784 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573639994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029567324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000025 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1715 1447. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000234 -0.000003026 -0.000001885 2 9 -0.000000437 -0.000001621 -0.000001019 3 9 0.000002232 0.000002599 0.000001211 4 8 0.000000637 0.000000815 0.000000102 5 7 -0.000001989 0.000001150 0.000000621 6 7 -0.000001999 0.000001307 0.000001360 7 7 -0.000003071 0.000002219 0.000001656 8 7 0.000000227 -0.000000832 -0.000000602 9 7 0.000000093 0.000002019 0.000001207 10 6 -0.000002742 0.000002092 0.000002203 11 6 -0.000002543 0.000001031 0.000001170 12 6 -0.000001478 -0.000000558 -0.000000051 13 6 0.000000200 -0.000000050 -0.000000215 14 6 0.000000757 -0.000001340 -0.000000893 15 6 0.000002304 -0.000001030 -0.000001010 16 6 0.000000409 -0.000001761 -0.000001154 17 6 -0.000000393 -0.000002476 -0.000001661 18 6 0.000000135 -0.000001462 -0.000000808 19 6 0.000000165 0.000001415 0.000000912 20 6 0.000000034 -0.000000644 -0.000000372 21 6 -0.000000690 -0.000001014 -0.000000691 22 6 -0.000000424 -0.000000449 -0.000000176 23 6 -0.000000100 0.000000795 0.000000504 24 6 0.000000738 0.000001111 0.000000590 25 6 0.000000769 0.000000390 0.000000172 26 6 0.000000517 0.000000152 0.000000080 27 6 0.000001263 0.000001238 0.000000538 28 6 0.000001219 0.000001582 0.000000966 29 6 0.000001208 0.000000853 0.000000249 30 6 0.000000530 -0.000000258 -0.000000249 31 6 -0.000000018 -0.000000533 -0.000000273 32 1 -0.000002932 0.000003100 0.000002479 33 1 -0.000002220 0.000000684 0.000000937 34 1 0.000000593 0.000000331 0.000000365 35 1 0.000000332 -0.000001980 -0.000001333 36 1 -0.000000643 -0.000003149 -0.000001823 37 1 -0.000001307 -0.000001835 -0.000000950 38 1 -0.000001218 -0.000000643 -0.000000218 39 1 0.000001370 0.000001928 0.000001011 40 1 0.000001318 0.000000705 0.000000208 41 1 0.000001439 0.000001837 0.000000915 42 1 0.000001342 0.000001118 0.000000504 43 1 0.000000121 -0.000000835 -0.000000560 44 1 -0.000001838 -0.000001019 -0.000000395 45 1 -0.000001703 -0.000000542 -0.000000042 46 1 0.000002712 -0.000000445 -0.000000761 47 1 0.000002714 -0.000001989 -0.000001734 48 1 0.000002601 -0.000000982 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000063 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= 4.18D-11 DEPred=-1.44D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00297 0.00338 0.00467 0.00676 Eigenvalues --- 0.00875 0.00966 0.01495 0.01583 0.01655 Eigenvalues --- 0.01809 0.01901 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02239 0.02241 0.02281 0.02289 0.02434 Eigenvalues --- 0.02489 0.02574 0.03054 0.03386 0.04686 Eigenvalues --- 0.04786 0.04902 0.05244 0.05482 0.05548 Eigenvalues --- 0.05636 0.06035 0.06165 0.06723 0.07240 Eigenvalues --- 0.07297 0.08462 0.08499 0.09365 0.12708 Eigenvalues --- 0.14982 0.15701 0.15756 0.15907 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16021 0.16104 0.16150 0.16908 0.18507 Eigenvalues --- 0.19198 0.20623 0.21262 0.22010 0.22158 Eigenvalues --- 0.22624 0.22957 0.23384 0.23684 0.23968 Eigenvalues --- 0.24287 0.24725 0.24952 0.24979 0.25033 Eigenvalues --- 0.25189 0.25457 0.25822 0.25971 0.27152 Eigenvalues --- 0.27866 0.28903 0.29647 0.30179 0.30499 Eigenvalues --- 0.31833 0.33563 0.34385 0.34453 0.34561 Eigenvalues --- 0.34602 0.34797 0.34878 0.34966 0.35295 Eigenvalues --- 0.35362 0.35389 0.35410 0.35431 0.35454 Eigenvalues --- 0.35657 0.35915 0.35977 0.36591 0.37165 Eigenvalues --- 0.40832 0.41405 0.42101 0.42304 0.42781 Eigenvalues --- 0.42974 0.43751 0.45375 0.46228 0.46479 Eigenvalues --- 0.46745 0.46983 0.47187 0.47309 0.47756 Eigenvalues --- 0.48010 0.48262 0.49521 0.51357 0.52283 Eigenvalues --- 0.52680 0.54183 0.54691 0.56087 0.59481 Eigenvalues --- 0.63866 0.67462 1.25839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.43043837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33367041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 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0.00000 0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.712186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706576 2 9 0 -2.013902 10.796819 2.824169 3 9 0 2.464227 9.475804 0.054688 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082879 11.160502 5.095209 6 7 0 2.109129 10.876173 5.923566 7 7 0 2.699876 12.491265 4.453079 8 7 0 -0.529462 7.361479 6.476717 9 7 0 3.814890 4.263590 11.912351 10 6 0 3.051017 11.701034 5.500383 11 6 0 1.453046 12.115844 4.224255 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322158 4.372803 15 6 0 -1.376693 7.099890 3.447590 16 6 0 -1.519711 7.874377 5.800286 17 6 0 -2.201389 7.296839 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735888 11.210893 20 6 0 0.111700 6.450421 8.664228 21 6 0 -0.089873 6.417078 10.052485 22 6 0 0.857226 5.852494 10.892014 23 6 0 2.034406 5.315557 10.349294 24 6 0 2.251683 5.350557 8.964496 25 6 0 1.295000 5.914453 8.134171 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203946 9.323248 2.033710 28 6 0 1.350989 9.800107 0.739064 29 6 0 0.394719 10.599316 0.128563 30 6 0 -0.748826 10.926074 0.851649 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024541 11.737383 5.970429 33 1 0 0.791155 12.502621 3.462586 34 1 0 0.849607 7.941600 5.352551 35 1 0 -2.242405 8.956943 4.125576 36 1 0 -2.739525 7.104588 8.979828 37 1 0 -0.985635 6.851698 10.484774 38 1 0 0.697457 5.832047 11.965099 39 1 0 3.163563 4.934051 8.548897 40 1 0 1.454359 5.936672 7.061477 41 1 0 1.972798 8.705786 2.481432 42 1 0 0.543999 10.955182 -0.885120 43 1 0 -1.529215 11.547650 0.425440 44 1 0 -0.975087 11.056992 4.874440 45 1 0 -0.276058 10.079111 6.177955 46 1 0 -0.498530 6.482906 3.651314 47 1 0 -2.273876 6.495020 3.601590 48 1 0 -1.346506 7.412868 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857453 5.491191 2.828179 0.000000 6 N 5.918662 5.158677 6.044076 3.047588 1.349151 7 N 7.604248 5.267276 5.338012 4.417413 2.190419 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619547 13.022889 8.918358 10.074955 10 C 7.199029 5.799408 5.911985 3.990908 2.080843 11 C 6.558806 3.964820 5.037617 3.754222 1.344717 12 C 4.052405 3.005697 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985707 5.900317 2.441686 3.831635 15 C 3.744836 3.802891 5.648842 2.946972 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302493 9.520254 4.940031 5.875119 18 C 2.541726 6.310522 8.754308 4.025743 5.293925 19 C 8.184067 11.505282 12.133925 7.885542 9.078218 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667904 10.762675 5.995792 6.960603 22 C 6.075047 9.888370 11.539431 6.874197 7.863130 23 C 6.759567 10.151874 11.111765 6.676144 7.916704 24 C 6.290301 9.249898 9.820770 5.529120 7.077637 25 C 4.973003 7.936149 8.906647 4.399960 6.066409 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423559 3.626401 2.351194 2.647351 3.572524 28 C 7.602523 4.082106 1.346418 4.033786 4.571494 29 C 7.848566 3.620325 2.355970 4.946636 5.045400 30 C 6.926737 2.346904 3.614158 4.797021 4.627948 31 C 5.594078 1.355625 4.073139 3.684588 3.621763 32 H 7.994055 6.873602 6.522677 4.708326 3.122847 33 H 6.728610 3.344500 4.855364 4.247165 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237587 35 H 2.859032 2.265175 6.244495 3.361237 4.105286 36 H 2.451018 7.214654 10.599991 6.001378 6.793488 37 H 4.426877 8.677914 11.294874 6.499512 7.203607 38 H 6.776610 10.749746 12.579997 7.892961 8.702665 39 H 7.115643 9.692818 9.657546 5.724757 7.417945 40 H 4.911213 7.321519 7.914568 3.567139 5.593979 41 H 6.561618 4.514828 2.592975 2.248643 3.694511 42 H 8.887387 4.508521 2.599822 5.991507 6.008067 43 H 7.368712 2.559799 4.514153 5.767060 5.364668 44 H 4.108302 2.313101 6.128543 3.364951 2.072361 45 H 3.472938 3.844878 6.735544 2.717476 2.046572 46 H 4.221833 4.646544 5.538148 2.604292 5.144472 47 H 3.518557 4.379207 6.626855 3.933373 5.938470 48 H 4.646110 3.475037 4.927584 3.338095 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390496 0.000000 9 N 9.083029 11.161480 7.616852 0.000000 10 C 1.321603 1.358164 5.710062 9.849488 0.000000 11 C 2.203381 1.322076 5.622092 11.240242 2.086644 12 C 2.430593 3.595027 3.343742 9.959105 3.466849 13 C 3.268307 4.342523 2.936185 9.932446 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704536 6.833472 3.156238 10.327116 6.707392 16 C 4.711099 6.398088 1.304307 8.879927 5.968651 17 C 5.997143 8.001864 2.305017 7.760174 7.317605 18 C 5.207992 7.321521 1.376173 6.856095 6.512306 19 C 8.153604 10.291444 6.471178 1.163359 9.006910 20 C 5.575682 7.805397 2.454857 5.389448 6.798414 21 C 6.462747 8.719621 3.724412 4.831542 7.648988 22 C 7.175659 9.430192 4.867729 3.509057 8.251535 23 C 7.107257 9.311229 5.075044 2.592278 8.082064 24 C 6.308725 8.458338 4.238823 3.509268 7.277883 25 C 5.492563 7.666718 2.858269 4.832168 6.595829 26 C 3.956524 4.229983 4.394268 11.252933 4.540606 27 C 4.285080 4.257637 5.156893 11.401961 4.591662 28 C 5.348996 4.780767 6.511810 12.710869 5.401276 29 C 6.049621 5.253061 7.185872 13.809296 6.093123 30 C 5.821919 5.226247 6.663021 13.695085 6.053933 31 C 4.845261 4.734380 5.331328 12.482713 5.328026 32 H 2.100639 2.150681 6.335915 9.550287 1.081672 33 H 3.230915 2.150446 6.104126 12.182903 3.146765 34 H 3.244098 4.993195 1.871396 8.084036 4.359060 35 H 5.084492 6.084802 3.317761 10.924846 6.118859 36 H 6.861125 8.893527 3.349020 7.722132 8.170938 37 H 6.824850 9.042624 4.066017 5.637493 8.040819 38 H 7.996008 10.236470 5.828107 3.490162 9.043053 39 H 6.581262 8.608264 4.881063 3.490926 7.422814 40 H 5.110991 7.163640 2.511487 5.648211 6.181764 41 H 4.071542 4.329652 4.902119 10.586248 4.387270 42 H 6.986707 5.958499 8.262183 14.807140 6.900440 43 H 6.627052 5.915868 7.425732 14.613902 6.837916 44 H 3.262783 3.967371 4.052492 10.891574 4.125059 45 H 2.527675 4.201174 2.745724 9.134519 3.762867 46 H 5.591405 6.853685 2.959012 9.579963 6.576261 47 H 6.617916 7.836976 3.472763 10.541399 7.685212 48 H 6.028814 6.809967 4.157433 11.270749 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544878 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620005 4.331805 4.226513 3.661932 4.345186 19 C 10.282002 8.883465 8.850534 8.888886 9.227825 20 C 7.321857 5.299507 5.225499 4.916064 5.463555 21 C 8.296071 6.323452 6.462044 6.129621 6.763636 22 C 9.167528 7.399490 7.522731 7.323844 7.871838 23 C 9.170496 7.597957 7.554991 7.514543 7.902719 24 C 8.299206 6.772827 6.532835 6.569519 6.830925 25 C 7.332781 5.582696 5.284215 5.209739 5.523336 26 C 3.187052 2.502834 1.520207 2.534759 3.001356 27 C 3.557967 3.558815 2.529397 3.631769 3.688099 28 C 4.185643 4.691619 3.804263 4.784179 4.697610 29 C 4.493841 5.048852 4.347037 5.135733 5.138076 30 C 4.199793 4.366737 3.844403 4.425716 4.666135 31 C 3.551192 3.092113 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157494 6.596033 7.552774 33 H 1.080664 2.847508 3.526882 4.801231 5.821451 34 H 4.365949 2.663782 1.921354 2.471824 3.048568 35 H 4.862586 2.744968 2.170136 1.093037 2.158187 36 H 8.081201 5.685938 5.840072 4.953262 5.697630 37 H 8.535368 6.468680 6.753614 6.299209 7.052410 38 H 9.998885 8.254125 8.482631 8.257793 8.857623 39 H 8.556083 7.242487 6.880340 7.045019 7.164365 40 H 6.799412 5.117504 4.578758 4.582178 4.735833 41 H 3.864722 3.802703 2.723000 3.875160 3.838158 42 H 5.317820 6.094002 5.431359 6.189484 6.109395 43 H 4.862892 5.049458 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193517 2.810896 4.225618 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988898 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532207 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515732 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577140 8.977075 8.523887 12.808931 9.494788 30 C 5.864821 8.201985 7.933820 12.641438 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759474 7.928173 7.032810 8.803445 7.107661 33 H 5.676758 7.563824 7.156546 11.194112 8.009236 34 H 2.412189 4.131126 3.107943 7.020672 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631246 2.673440 3.409772 40 H 3.767015 4.026896 2.681408 4.593270 2.153017 41 H 4.889136 7.110087 6.236017 9.646334 6.839395 42 H 7.644927 10.048592 9.603845 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541961 9.826087 44 H 3.358994 5.079768 4.953012 9.799767 6.063340 45 H 2.559328 3.872740 3.486408 8.044741 4.415801 46 H 2.756281 4.797672 4.168664 8.517684 5.050024 47 H 2.702898 4.532629 4.420901 9.432835 5.596719 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949004 7.849220 6.649391 27 C 8.626733 9.520288 9.268235 8.057035 6.988833 28 C 10.013030 10.904579 10.627078 9.395078 8.353984 29 C 10.780082 11.772770 11.621963 10.443730 9.319238 30 C 10.267456 11.363519 11.376711 10.291149 9.073517 31 C 8.911918 10.034642 10.110672 9.076486 7.823903 32 H 7.867479 8.299748 8.023401 7.273171 6.785182 33 H 9.013146 9.971206 10.031267 9.140907 8.092065 34 H 5.029529 5.920310 5.767780 4.661059 3.470606 35 H 6.797981 8.064118 8.383643 7.524493 6.151326 36 H 2.940054 4.261550 5.278871 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173961 8.951182 8.567421 7.305167 6.340695 42 H 11.858641 12.838864 12.658544 11.460495 10.359564 43 H 11.003384 12.152328 12.248317 11.207794 9.956588 44 H 7.008891 8.164274 8.484996 7.726837 6.498065 45 H 5.334522 6.432027 6.740160 6.042641 4.862035 46 H 6.414540 7.393459 7.255440 6.088990 4.861676 47 H 6.811019 7.960334 8.092214 7.109940 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506529 5.411244 6.186121 6.971241 7.045933 33 H 3.029892 3.510056 3.877444 3.859462 3.416729 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272314 9.073219 10.446616 11.099600 10.462013 38 H 9.975137 10.539331 11.924616 12.764094 12.310549 39 H 8.075060 8.096469 9.378562 10.519684 10.509937 40 H 5.840173 6.067128 7.410109 8.421899 8.264994 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908332 4.960764 4.031275 45 H 3.453177 4.465032 5.683896 6.108658 5.413908 46 H 3.330017 3.685459 4.785995 5.491129 5.257615 47 H 4.009170 4.748933 5.679552 6.002380 5.433434 48 H 2.665080 3.207652 3.966910 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362676 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986978 4.937439 0.000000 35 H 2.822265 7.099925 4.713159 3.478064 0.000000 36 H 7.829447 8.733376 8.487898 5.171034 5.219397 37 H 9.082571 8.327731 9.187003 5.558391 6.815492 38 H 10.966874 9.048677 10.807315 6.942561 8.936771 39 H 9.374151 7.326330 9.422427 4.961489 8.060640 40 H 7.073700 6.437738 7.516884 2.702940 5.604250 41 H 3.371253 5.057008 4.095718 3.176297 4.531471 42 H 3.392062 7.728166 4.621493 6.934235 6.071579 43 H 2.137780 7.850294 3.939587 6.552772 4.572900 44 H 2.797610 5.163372 2.683800 3.641946 2.564585 45 H 4.096524 4.613902 3.792832 2.552915 3.055821 46 H 4.260040 7.310677 6.159211 2.615238 3.063802 47 H 4.433248 8.530172 6.745740 3.861943 2.517264 48 H 3.079506 7.764835 5.621639 3.716987 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726949 2.462489 0.000000 39 H 6.304235 4.963954 4.307959 0.000000 40 H 4.757390 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731750 9.991236 7.242792 5.377135 42 H 11.087191 12.184123 13.834673 11.494208 9.442595 43 H 9.715102 11.114749 13.068662 11.478346 9.188133 44 H 5.965647 7.011452 8.965205 8.253513 6.074785 45 H 4.771472 5.428479 7.244054 6.627519 4.575452 46 H 5.813915 6.860718 8.424549 6.308423 3.967538 47 H 5.432664 7.011776 8.900372 7.515199 5.116865 48 H 6.732063 8.111576 9.907311 8.017842 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510145 0.000000 45 H 4.539567 7.164288 6.067821 1.773145 0.000000 46 H 3.523817 6.455025 6.092636 4.758719 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845064 48 H 3.563136 5.188305 4.586000 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574333188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030260231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000022 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1317. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1317. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2769 367. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000246 -0.000003008 -0.000001830 2 9 -0.000000473 -0.000001618 -0.000000896 3 9 0.000002141 0.000002595 0.000001275 4 8 0.000000702 0.000000675 0.000000466 5 7 -0.000002187 0.000000539 0.000000935 6 7 -0.000002313 0.000001537 0.000001258 7 7 -0.000002592 0.000002132 0.000001970 8 7 0.000000416 -0.000000854 -0.000000747 9 7 0.000000118 0.000002006 0.000001230 10 6 -0.000002720 0.000002410 0.000001820 11 6 -0.000002383 0.000001059 0.000001167 12 6 -0.000001374 -0.000000307 -0.000000020 13 6 0.000000001 -0.000000177 -0.000000127 14 6 0.000000815 -0.000001228 -0.000000993 15 6 0.000002256 -0.000001182 -0.000001162 16 6 0.000000460 -0.000001681 -0.000001041 17 6 -0.000000372 -0.000002553 -0.000001546 18 6 0.000000014 -0.000001374 -0.000000835 19 6 0.000000146 0.000001420 0.000000934 20 6 0.000000026 -0.000000662 -0.000000486 21 6 -0.000000702 -0.000001062 -0.000000503 22 6 -0.000000776 -0.000000322 -0.000000103 23 6 0.000000172 0.000000673 0.000000417 24 6 0.000000814 0.000001124 0.000000549 25 6 0.000000765 0.000000459 0.000000119 26 6 0.000000481 0.000000161 -0.000000018 27 6 0.000001171 0.000001231 0.000000614 28 6 0.000001433 0.000001593 0.000000724 29 6 0.000001133 0.000000836 0.000000325 30 6 0.000000424 -0.000000245 -0.000000181 31 6 0.000000145 -0.000000539 -0.000000404 32 1 -0.000003044 0.000003055 0.000002457 33 1 -0.000002343 0.000000730 0.000000773 34 1 0.000000571 0.000000473 0.000000171 35 1 0.000000351 -0.000001978 -0.000001329 36 1 -0.000000725 -0.000003122 -0.000001890 37 1 -0.000001281 -0.000001896 -0.000000950 38 1 -0.000001234 -0.000000666 -0.000000187 39 1 0.000001394 0.000001956 0.000000987 40 1 0.000001354 0.000000714 0.000000231 41 1 0.000001453 0.000001841 0.000000904 42 1 0.000001362 0.000001120 0.000000467 43 1 0.000000152 -0.000000839 -0.000000556 44 1 -0.000001862 -0.000001015 -0.000000324 45 1 -0.000001707 -0.000000662 -0.000000134 46 1 0.000002723 -0.000000437 -0.000000746 47 1 0.000002739 -0.000001932 -0.000001705 48 1 0.000002598 -0.000000981 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003122 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000038 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 56 DE= -4.68D-11 DEPred=-1.71D-11 R= 2.74D+00 Trust test= 2.74D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00219 0.00284 0.00323 0.00443 0.00745 Eigenvalues --- 0.00867 0.00962 0.01483 0.01585 0.01656 Eigenvalues --- 0.01810 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02278 0.02289 0.02437 Eigenvalues --- 0.02487 0.02554 0.03052 0.03387 0.04682 Eigenvalues --- 0.04783 0.04894 0.05250 0.05495 0.05557 Eigenvalues --- 0.05636 0.06046 0.06163 0.06746 0.07261 Eigenvalues --- 0.07334 0.08460 0.08500 0.09361 0.12740 Eigenvalues --- 0.15235 0.15705 0.15772 0.15916 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16023 0.16100 0.16166 0.16987 0.18540 Eigenvalues --- 0.19288 0.20619 0.21288 0.22014 0.22144 Eigenvalues --- 0.22608 0.22957 0.23410 0.23664 0.23978 Eigenvalues --- 0.24284 0.24727 0.24948 0.24982 0.25037 Eigenvalues --- 0.25211 0.25473 0.25818 0.25959 0.27176 Eigenvalues --- 0.27815 0.28936 0.29655 0.30177 0.30520 Eigenvalues --- 0.31873 0.33556 0.34389 0.34455 0.34581 Eigenvalues --- 0.34602 0.34798 0.34888 0.34965 0.35295 Eigenvalues --- 0.35363 0.35389 0.35413 0.35430 0.35455 Eigenvalues --- 0.35658 0.35915 0.35995 0.36587 0.37169 Eigenvalues --- 0.40896 0.41403 0.42153 0.42307 0.42740 Eigenvalues --- 0.42993 0.43819 0.45375 0.46216 0.46520 Eigenvalues --- 0.46773 0.46978 0.47183 0.47341 0.47784 Eigenvalues --- 0.48010 0.48354 0.49507 0.51574 0.52360 Eigenvalues --- 0.52646 0.54168 0.54607 0.56097 0.59411 Eigenvalues --- 0.64080 0.67590 1.25864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.39313013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19214644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 -0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 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-0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D11 3.13983 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-0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.016139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984555 6.706573 2 9 0 -2.013902 10.796830 2.824173 3 9 0 2.464207 9.475788 0.054672 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082889 11.160495 5.095213 6 7 0 2.109122 10.876168 5.923591 7 7 0 2.699909 12.491232 4.453091 8 7 0 -0.529462 7.361487 6.476717 9 7 0 3.814898 4.263610 11.912354 10 6 0 3.051025 11.701014 5.500412 11 6 0 1.453079 12.115821 4.224252 12 6 0 -0.144419 10.404218 5.144750 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322165 4.372803 15 6 0 -1.376701 7.099896 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296830 8.062142 18 6 0 -0.888187 7.035689 7.764749 19 6 0 3.015963 4.735905 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089889 6.417050 10.052481 22 6 0 0.857212 5.852470 10.892011 23 6 0 2.034411 5.315569 10.349295 24 6 0 2.251704 5.350601 8.964500 25 6 0 1.295018 5.914492 8.134175 26 6 0 0.063127 9.644428 2.769076 27 6 0 1.203935 9.323243 2.033702 28 6 0 1.350975 9.800098 0.739053 29 6 0 0.394705 10.599310 0.128555 30 6 0 -0.748835 10.926076 0.851646 31 6 0 -0.893632 10.448154 2.145099 32 1 0 4.024542 11.737359 5.970473 33 1 0 0.791204 12.502594 3.462567 34 1 0 0.849606 7.941606 5.352550 35 1 0 -2.242407 8.956952 4.125579 36 1 0 -2.739531 7.104575 8.979821 37 1 0 -0.985665 6.851641 10.484768 38 1 0 0.697430 5.831997 11.965093 39 1 0 3.163599 4.934123 8.548904 40 1 0 1.454391 5.936735 7.061483 41 1 0 1.972787 8.705777 2.481420 42 1 0 0.543981 10.955173 -0.885129 43 1 0 -1.529223 11.547654 0.425440 44 1 0 -0.975079 11.057004 4.874433 45 1 0 -0.276064 10.079116 6.177951 46 1 0 -0.498538 6.482911 3.651310 47 1 0 -2.273884 6.495027 3.601593 48 1 0 -1.346518 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796116 0.000000 5 N 5.414370 3.857459 5.491205 2.828170 0.000000 6 N 5.918656 5.158683 6.044118 3.047592 1.349150 7 N 7.604256 5.267294 5.338029 4.417393 2.190420 8 N 2.553787 5.229361 7.394254 2.726772 4.352090 9 N 9.344814 12.619545 13.022895 8.918358 10.074935 10 C 7.199026 5.799421 5.912027 3.990901 2.080843 11 C 6.558820 3.964835 5.037614 3.754199 1.344717 12 C 4.052416 3.005693 5.794463 2.422955 1.442461 13 C 4.016653 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900312 2.441686 3.831634 15 C 3.744829 3.802892 5.648833 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250787 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541726 6.310524 8.754308 4.025745 5.293919 19 C 8.184068 11.505280 12.133930 7.885543 9.078199 20 C 3.979944 7.583907 9.423988 4.683237 5.988808 21 C 4.700435 8.667914 10.762688 5.995804 6.960616 22 C 6.075046 9.888377 11.539444 6.874207 7.863137 23 C 6.759568 10.151873 11.111769 6.676144 7.916687 24 C 6.290303 9.249888 9.820762 5.529108 7.077597 25 C 4.973005 7.936138 8.906637 4.399946 6.066369 26 C 5.254861 2.375945 3.627894 2.357730 2.957919 27 C 6.423560 3.626400 2.351194 2.647353 3.572535 28 C 7.602522 4.082106 1.346418 4.033788 4.571508 29 C 7.848566 3.620325 2.355970 4.946638 5.045416 30 C 6.926739 2.346905 3.614158 4.797022 4.627961 31 C 5.594081 1.355625 4.073139 3.684589 3.621773 32 H 7.994046 6.873616 6.522733 4.708323 3.122847 33 H 6.728634 3.344518 4.855332 4.247137 2.133505 34 H 4.076664 4.769137 5.747013 0.978883 3.237574 35 H 2.859033 2.265176 6.244492 3.361237 4.105287 36 H 2.451017 7.214658 10.599992 6.001381 6.793493 37 H 4.426876 8.677932 11.294896 6.499533 7.203641 38 H 6.776609 10.749758 12.580017 7.892976 8.702684 39 H 7.115645 9.692801 9.657528 5.724736 7.417886 40 H 4.911217 7.321501 7.914545 3.567109 5.593916 41 H 6.561618 4.514828 2.592975 2.248646 3.694519 42 H 8.887387 4.508521 2.599822 5.991508 6.008084 43 H 7.368714 2.559799 4.514153 5.767061 5.364681 44 H 4.108323 2.313096 6.128542 3.364951 2.072362 45 H 3.472944 3.844869 6.735550 2.717478 2.046571 46 H 4.221827 4.646544 5.538138 2.604294 5.144468 47 H 3.518545 4.379209 6.626846 3.933375 5.938469 48 H 4.646104 3.475039 4.927575 3.338100 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429566 6.390476 0.000000 9 N 9.082999 11.161433 7.616853 0.000000 10 C 1.321603 1.358164 5.710040 9.849441 0.000000 11 C 2.203381 1.322076 5.622078 11.240211 2.086644 12 C 2.430592 3.595028 3.343741 9.959102 3.466848 13 C 3.268314 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466941 10.019127 5.691196 15 C 5.704540 6.833468 3.156242 10.327123 6.707393 16 C 4.711088 6.398081 1.304307 8.879928 5.968640 17 C 5.997132 8.001863 2.305017 7.760175 7.317594 18 C 5.207974 7.321507 1.376174 6.856096 6.512286 19 C 8.153574 10.291400 6.471179 1.163359 9.006864 20 C 5.575659 7.805373 2.454857 5.389449 6.798385 21 C 6.462748 8.719623 3.724415 4.831541 7.648983 22 C 7.175654 9.430185 4.867732 3.509057 8.251523 23 C 7.107228 9.311190 5.075045 2.592278 8.082022 24 C 6.308673 8.458270 4.238822 3.509269 7.277814 25 C 5.492510 7.666656 2.858266 4.832168 6.595764 26 C 3.956544 4.229990 4.394267 11.252934 4.540625 27 C 4.285111 4.257645 5.156893 11.401964 4.591690 28 C 5.349033 4.780785 6.511809 12.710873 5.401314 29 C 6.049654 5.253089 7.185871 13.809299 6.093162 30 C 5.821944 5.226275 6.663021 13.695086 6.053964 31 C 4.845279 4.734399 5.331327 12.482713 5.328049 32 H 2.100638 2.150680 6.335889 9.550227 1.081672 33 H 3.230914 2.150446 6.104117 12.182877 3.146765 34 H 3.244090 4.993170 1.871395 8.084037 4.359043 35 H 5.084490 6.084808 3.317761 10.924846 6.118861 36 H 6.861114 8.893530 3.349020 7.722135 8.170929 37 H 6.824871 9.042654 4.066022 5.637492 8.040840 38 H 7.996016 10.236480 5.828110 3.490161 9.043057 39 H 6.581192 8.608170 4.881060 3.490928 7.422721 40 H 5.110917 7.163551 2.511482 5.648211 6.181674 41 H 4.071575 4.329649 4.902118 10.586252 4.387293 42 H 6.986743 5.958531 8.262182 14.807143 6.900483 43 H 6.627075 5.915900 7.425731 14.613902 6.837948 44 H 3.262779 3.967377 4.052497 10.891575 4.125059 45 H 2.527668 4.201174 2.745720 9.134520 3.762863 46 H 5.591409 6.853673 2.959016 9.579973 6.576258 47 H 6.617916 7.836972 3.472765 10.541406 7.685211 48 H 6.028825 6.809968 4.157437 11.270757 6.880032 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324810 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811227 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162907 4.732671 4.781259 3.914684 4.691801 18 C 6.619999 4.331809 4.226515 3.661933 4.345186 19 C 10.281973 8.883463 8.850535 8.888888 9.227831 20 C 7.321843 5.299509 5.225501 4.916065 5.463558 21 C 8.296083 6.323472 6.462057 6.129626 6.763635 22 C 9.167532 7.399505 7.522741 7.323847 7.871839 23 C 9.170471 7.597956 7.554992 7.514545 7.902724 24 C 8.299155 6.772809 6.532825 6.569518 6.830934 25 C 7.332732 5.582676 5.284204 5.209737 5.523345 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557960 3.558818 2.529398 3.631766 3.688093 28 C 4.185643 4.691623 3.804264 4.784176 4.697603 29 C 4.493850 5.048854 4.347037 5.135730 5.138070 30 C 4.199808 4.366737 3.844403 4.425714 4.666132 31 C 3.551203 3.092112 2.557070 3.118737 3.625006 32 H 3.131285 4.454135 5.157499 6.596031 7.552776 33 H 1.080664 2.847510 3.526869 4.801230 5.821442 34 H 4.365926 2.663780 1.921353 2.471825 3.048572 35 H 4.862593 2.744967 2.170135 1.093037 2.158187 36 H 8.081213 5.685949 5.840077 4.953261 5.697624 37 H 8.535405 6.468717 6.753636 6.299217 7.052406 38 H 9.998904 8.254150 8.482647 8.257799 8.857621 39 H 8.556009 7.242457 6.880322 7.045016 7.164377 40 H 6.799338 5.117467 4.578733 4.582174 4.735848 41 H 3.864707 3.802708 2.723001 3.875157 3.838151 42 H 5.317831 6.094004 5.431359 6.189481 6.109389 43 H 4.862912 5.049457 4.694525 5.099560 5.379517 44 H 2.727596 1.090503 2.193518 2.810902 4.225622 45 H 3.309841 1.091112 2.181690 2.753361 4.188320 46 H 5.988885 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172246 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610128 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942887 3.760032 2.451170 2.424746 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715529 10.201821 6.704985 27 C 4.868738 7.214201 6.515733 10.418637 7.308209 28 C 6.129054 8.515474 7.875037 11.750648 8.692784 29 C 6.577139 8.977076 8.523888 12.808933 9.494790 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514052 6.830262 6.574604 11.406287 7.713077 32 H 6.759460 7.928154 7.032783 8.803387 7.107623 33 H 5.676760 7.563842 7.156548 11.194088 8.009229 34 H 2.412188 4.131128 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862354 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882385 4.631246 2.673440 3.409773 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236019 9.646338 6.839397 42 H 7.644925 10.048592 9.603846 13.824030 10.567394 43 H 6.510145 8.765873 8.639110 13.541961 9.826088 44 H 3.359004 5.079787 4.953024 9.799768 6.063348 45 H 2.559324 3.872748 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517692 5.050028 47 H 2.702896 4.532619 4.420898 9.432840 5.596719 48 H 3.435155 5.726814 5.396809 10.189075 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967896 8.999532 8.949006 7.849210 6.649380 27 C 8.626747 9.520301 9.268238 8.057026 6.988823 28 C 10.013043 10.904592 10.627081 9.395069 8.353974 29 C 10.780094 11.772781 11.621965 10.443722 9.319228 30 C 10.267467 11.363529 11.376712 10.291140 9.073507 31 C 8.911930 10.034652 10.110672 9.076476 7.823893 32 H 7.867466 8.299725 8.023347 7.273090 6.785107 33 H 9.013164 9.971216 10.031247 9.140861 8.092023 34 H 5.029540 5.920319 5.767781 4.661049 3.470594 35 H 6.797985 8.064121 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278875 5.290471 4.290571 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173975 8.951196 8.567425 7.305158 6.340684 42 H 11.858653 12.838875 12.658547 11.460486 10.359554 43 H 11.003395 12.152338 12.248318 11.207785 9.956578 44 H 7.008916 8.164294 8.484999 7.726824 6.498052 45 H 5.334545 6.432046 6.740162 6.042626 4.862016 46 H 6.414540 7.393461 7.255448 6.089002 4.861689 47 H 6.811011 7.960328 8.092219 7.109953 5.798136 48 H 7.817979 8.910327 8.888746 7.764269 6.488127 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506551 5.411279 6.186170 6.971289 7.045970 33 H 3.029875 3.510026 3.877417 3.859448 3.416730 34 H 3.192567 3.612371 4.998971 5.878813 5.632069 35 H 2.761921 4.048134 5.009176 5.062400 4.102053 36 H 7.271802 8.289873 9.586884 10.019058 9.199672 37 H 8.272335 9.073241 10.446639 11.099621 10.462034 38 H 9.975154 10.539349 11.924635 12.764111 12.310565 39 H 8.075042 8.096451 9.378544 10.519667 10.509920 40 H 5.840151 6.067104 7.410087 8.421878 8.264974 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960761 4.031271 45 H 3.453177 4.465036 5.683900 6.108660 5.413906 46 H 3.330014 3.685452 4.785986 5.491122 5.257611 47 H 4.009168 4.748928 5.679545 6.002374 5.433431 48 H 2.665079 3.207646 3.966902 4.283432 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362702 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986962 4.937414 0.000000 35 H 2.822264 7.099926 4.713169 3.478063 0.000000 36 H 7.829450 8.733358 8.487920 5.171037 5.219397 37 H 9.082591 8.327742 9.187048 5.558409 6.815499 38 H 10.966889 9.048671 10.807340 6.942574 8.936776 39 H 9.374133 7.326223 9.422358 4.961471 8.060636 40 H 7.073680 6.437641 7.516816 2.702911 5.604245 41 H 3.371253 5.057041 4.095681 3.176299 4.531468 42 H 3.392062 7.728220 4.621482 6.934236 6.071576 43 H 2.137780 7.850330 3.939599 6.552772 4.572898 44 H 2.797606 5.163370 2.683813 3.641946 2.564590 45 H 4.096520 4.613895 3.792838 2.552914 3.055812 46 H 4.260038 7.310676 6.159192 2.615243 3.063802 47 H 4.433247 8.530170 6.745736 3.861946 2.517265 48 H 3.079505 7.764847 5.621628 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304243 4.963953 4.307959 0.000000 40 H 4.757400 4.302303 4.962797 2.477709 0.000000 41 H 8.185292 8.731772 9.991256 7.242773 5.377109 42 H 11.087191 12.184144 13.834691 11.494191 9.442574 43 H 9.715104 11.114769 13.068677 11.478329 9.188114 44 H 5.965668 7.011494 8.965235 8.253487 6.074756 45 H 4.771482 5.428518 7.244082 6.627492 4.575416 46 H 5.813910 6.860715 8.424548 6.308440 3.967558 47 H 5.432652 7.011760 8.900362 7.515220 5.116890 48 H 6.732057 8.111574 9.907312 8.017854 5.634460 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957388 4.510140 0.000000 45 H 4.539574 7.164290 6.067817 1.773145 0.000000 46 H 3.523808 6.455018 6.092633 4.758723 4.400693 47 H 4.916952 6.925601 6.014275 4.911074 4.845059 48 H 3.563131 5.188297 4.585998 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573923782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029851074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000019 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3619 723. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000222 -0.000003028 -0.000001887 2 9 -0.000000474 -0.000001610 -0.000001011 3 9 0.000002192 0.000002606 0.000001237 4 8 0.000000617 0.000000819 0.000000138 5 7 -0.000001995 0.000001056 0.000000649 6 7 -0.000002034 0.000001311 0.000001371 7 7 -0.000003063 0.000002202 0.000001709 8 7 0.000000295 -0.000000852 -0.000000599 9 7 0.000000103 0.000002014 0.000001221 10 6 -0.000002744 0.000002136 0.000002137 11 6 -0.000002474 0.000001080 0.000001136 12 6 -0.000001477 -0.000000516 -0.000000016 13 6 0.000000206 -0.000000078 -0.000000186 14 6 0.000000745 -0.000001349 -0.000000905 15 6 0.000002310 -0.000001056 -0.000001036 16 6 0.000000376 -0.000001716 -0.000001152 17 6 -0.000000391 -0.000002486 -0.000001633 18 6 0.000000094 -0.000001442 -0.000000832 19 6 0.000000154 0.000001416 0.000000899 20 6 0.000000036 -0.000000649 -0.000000377 21 6 -0.000000695 -0.000001016 -0.000000650 22 6 -0.000000469 -0.000000435 -0.000000161 23 6 -0.000000063 0.000000781 0.000000495 24 6 0.000000756 0.000001109 0.000000588 25 6 0.000000779 0.000000388 0.000000156 26 6 0.000000526 0.000000152 0.000000080 27 6 0.000001240 0.000001239 0.000000548 28 6 0.000001289 0.000001575 0.000000901 29 6 0.000001177 0.000000850 0.000000282 30 6 0.000000515 -0.000000253 -0.000000249 31 6 0.000000032 -0.000000532 -0.000000314 32 1 -0.000002950 0.000003089 0.000002479 33 1 -0.000002240 0.000000676 0.000000916 34 1 0.000000578 0.000000359 0.000000320 35 1 0.000000337 -0.000001989 -0.000001331 36 1 -0.000000648 -0.000003148 -0.000001834 37 1 -0.000001306 -0.000001839 -0.000000957 38 1 -0.000001219 -0.000000645 -0.000000216 39 1 0.000001370 0.000001933 0.000001008 40 1 0.000001317 0.000000710 0.000000209 41 1 0.000001447 0.000001832 0.000000920 42 1 0.000001347 0.000001117 0.000000499 43 1 0.000000129 -0.000000836 -0.000000559 44 1 -0.000001830 -0.000001023 -0.000000375 45 1 -0.000001703 -0.000000553 -0.000000047 46 1 0.000002711 -0.000000445 -0.000000760 47 1 0.000002716 -0.000001977 -0.000001728 48 1 0.000002600 -0.000000979 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000052 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= 2.36D-11 DEPred=-1.02D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00297 0.00337 0.00465 0.00679 Eigenvalues --- 0.00875 0.00966 0.01498 0.01586 0.01655 Eigenvalues --- 0.01810 0.01901 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02239 0.02242 0.02283 0.02289 0.02434 Eigenvalues --- 0.02489 0.02575 0.03056 0.03387 0.04686 Eigenvalues --- 0.04787 0.04901 0.05247 0.05486 0.05550 Eigenvalues --- 0.05636 0.06039 0.06167 0.06727 0.07242 Eigenvalues --- 0.07299 0.08465 0.08496 0.09368 0.12716 Eigenvalues --- 0.15044 0.15703 0.15759 0.15908 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16022 0.16103 0.16152 0.16921 0.18514 Eigenvalues --- 0.19202 0.20629 0.21268 0.22010 0.22158 Eigenvalues --- 0.22622 0.22959 0.23390 0.23700 0.23969 Eigenvalues --- 0.24294 0.24726 0.24951 0.24978 0.25037 Eigenvalues --- 0.25193 0.25460 0.25821 0.25973 0.27171 Eigenvalues --- 0.27909 0.28961 0.29650 0.30181 0.30504 Eigenvalues --- 0.31846 0.33567 0.34386 0.34454 0.34565 Eigenvalues --- 0.34602 0.34801 0.34878 0.34968 0.35295 Eigenvalues --- 0.35362 0.35389 0.35413 0.35431 0.35455 Eigenvalues --- 0.35657 0.35915 0.35987 0.36595 0.37164 Eigenvalues --- 0.40823 0.41407 0.42136 0.42303 0.42790 Eigenvalues --- 0.42960 0.43762 0.45375 0.46240 0.46493 Eigenvalues --- 0.46750 0.46986 0.47187 0.47321 0.47768 Eigenvalues --- 0.48017 0.48284 0.49527 0.51401 0.52292 Eigenvalues --- 0.52701 0.54187 0.54678 0.56088 0.59480 Eigenvalues --- 0.63880 0.67472 1.25840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.69559833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33905258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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D121 3.13077 0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.182807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706577 2 9 0 -2.013902 10.796820 2.824169 3 9 0 2.464226 9.475803 0.054688 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082880 11.160502 5.095208 6 7 0 2.109129 10.876173 5.923566 7 7 0 2.699876 12.491264 4.453078 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814890 4.263590 11.912351 10 6 0 3.051017 11.701034 5.500383 11 6 0 1.453047 12.115844 4.224254 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322159 4.372803 15 6 0 -1.376693 7.099890 3.447590 16 6 0 -1.519711 7.874378 5.800286 17 6 0 -2.201389 7.296839 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735888 11.210893 20 6 0 0.111700 6.450421 8.664228 21 6 0 -0.089874 6.417076 10.052485 22 6 0 0.857225 5.852492 10.892014 23 6 0 2.034406 5.315557 10.349294 24 6 0 2.251684 5.350559 8.964496 25 6 0 1.295000 5.914455 8.134171 26 6 0 0.063132 9.644427 2.769080 27 6 0 1.203946 9.323248 2.033710 28 6 0 1.350989 9.800107 0.739064 29 6 0 0.394719 10.599315 0.128563 30 6 0 -0.748826 10.926074 0.851648 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024541 11.737383 5.970428 33 1 0 0.791156 12.502621 3.462585 34 1 0 0.849607 7.941600 5.352551 35 1 0 -2.242405 8.956944 4.125576 36 1 0 -2.739525 7.104588 8.979828 37 1 0 -0.985637 6.851695 10.484774 38 1 0 0.697455 5.832043 11.965098 39 1 0 3.163565 4.934054 8.548897 40 1 0 1.454361 5.936675 7.061477 41 1 0 1.972798 8.705785 2.481432 42 1 0 0.543999 10.955181 -0.885120 43 1 0 -1.529215 11.547650 0.425439 44 1 0 -0.975087 11.056992 4.874440 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498530 6.482906 3.651314 47 1 0 -2.273876 6.495020 3.601591 48 1 0 -1.346507 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796113 0.000000 5 N 5.414363 3.857453 5.491191 2.828179 0.000000 6 N 5.918662 5.158677 6.044077 3.047588 1.349151 7 N 7.604248 5.267276 5.338012 4.417413 2.190419 8 N 2.553787 5.229363 7.394255 2.726772 4.352101 9 N 9.344814 12.619547 13.022889 8.918358 10.074955 10 C 7.199029 5.799408 5.911985 3.990908 2.080843 11 C 6.558806 3.964820 5.037617 3.754221 1.344717 12 C 4.052405 3.005697 5.794459 2.422956 1.442461 13 C 4.016649 2.878459 4.879974 1.405081 2.474908 14 C 2.854010 2.985707 5.900316 2.441686 3.831635 15 C 3.744836 3.802891 5.648842 2.946972 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302494 9.520254 4.940032 5.875120 18 C 2.541726 6.310523 8.754308 4.025743 5.293925 19 C 8.184067 11.505282 12.133925 7.885542 9.078219 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667905 10.762675 5.995793 6.960605 22 C 6.075047 9.888371 11.539431 6.874198 7.863132 23 C 6.759567 10.151874 11.111765 6.676144 7.916704 24 C 6.290301 9.249898 9.820769 5.529119 7.077636 25 C 4.973003 7.936148 8.906646 4.399959 6.066408 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423559 3.626401 2.351194 2.647351 3.572524 28 C 7.602523 4.082106 1.346418 4.033786 4.571494 29 C 7.848566 3.620325 2.355970 4.946636 5.045401 30 C 6.926738 2.346904 3.614158 4.797021 4.627948 31 C 5.594078 1.355625 4.073139 3.684588 3.621763 32 H 7.994055 6.873602 6.522677 4.708326 3.122847 33 H 6.728611 3.344500 4.855364 4.247165 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237587 35 H 2.859032 2.265175 6.244495 3.361237 4.105286 36 H 2.451018 7.214655 10.599991 6.001378 6.793488 37 H 4.426877 8.677915 11.294875 6.499513 7.203610 38 H 6.776610 10.749747 12.579998 7.892962 8.702667 39 H 7.115643 9.692817 9.657544 5.724756 7.417942 40 H 4.911213 7.321519 7.914566 3.567137 5.593977 41 H 6.561618 4.514828 2.592975 2.248643 3.694512 42 H 8.887388 4.508520 2.599822 5.991506 6.008068 43 H 7.368713 2.559799 4.514153 5.767060 5.364668 44 H 4.108302 2.313101 6.128543 3.364951 2.072361 45 H 3.472939 3.844879 6.735544 2.717476 2.046572 46 H 4.221833 4.646544 5.538148 2.604292 5.144472 47 H 3.518557 4.379207 6.626855 3.933373 5.938470 48 H 4.646110 3.475037 4.927584 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390496 0.000000 9 N 9.083030 11.161480 7.616852 0.000000 10 C 1.321603 1.358164 5.710062 9.849488 0.000000 11 C 2.203381 1.322076 5.622092 11.240242 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342523 2.936185 9.932447 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704536 6.833472 3.156238 10.327116 6.707392 16 C 4.711099 6.398088 1.304307 8.879927 5.968651 17 C 5.997143 8.001864 2.305017 7.760174 7.317605 18 C 5.207992 7.321521 1.376173 6.856095 6.512307 19 C 8.153604 10.291445 6.471179 1.163359 9.006910 20 C 5.575682 7.805397 2.454857 5.389448 6.798415 21 C 6.462749 8.719623 3.724412 4.831542 7.648990 22 C 7.175661 9.430194 4.867729 3.509057 8.251537 23 C 7.107257 9.311229 5.075044 2.592278 8.082064 24 C 6.308724 8.458336 4.238823 3.509268 7.277881 25 C 5.492561 7.666717 2.858268 4.832168 6.595827 26 C 3.956524 4.229983 4.394268 11.252933 4.540606 27 C 4.285080 4.257637 5.156893 11.401961 4.591662 28 C 5.348996 4.780766 6.511810 12.710869 5.401276 29 C 6.049621 5.253061 7.185872 13.809296 6.093124 30 C 5.821919 5.226247 6.663021 13.695085 6.053933 31 C 4.845262 4.734380 5.331328 12.482713 5.328027 32 H 2.100639 2.150681 6.335915 9.550287 1.081672 33 H 3.230915 2.150446 6.104126 12.182903 3.146765 34 H 3.244098 4.993194 1.871396 8.084036 4.359060 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861125 8.893527 3.349020 7.722132 8.170939 37 H 6.824853 9.042627 4.066017 5.637493 8.040823 38 H 7.996011 10.236472 5.828107 3.490162 9.043056 39 H 6.581259 8.608261 4.881063 3.490926 7.422811 40 H 5.110988 7.163636 2.511487 5.648211 6.181760 41 H 4.071542 4.329651 4.902119 10.586248 4.387270 42 H 6.986707 5.958499 8.262183 14.807140 6.900441 43 H 6.627053 5.915868 7.425732 14.613902 6.837917 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527675 4.201174 2.745724 9.134520 3.762867 46 H 5.591405 6.853685 2.959012 9.579964 6.576261 47 H 6.617916 7.836976 3.472763 10.541399 7.685212 48 H 6.028814 6.809967 4.157433 11.270749 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741677 2.544878 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732661 4.781255 3.914684 4.691806 18 C 6.620005 4.331805 4.226513 3.661932 4.345186 19 C 10.282002 8.883465 8.850534 8.888886 9.227825 20 C 7.321857 5.299507 5.225499 4.916064 5.463555 21 C 8.296073 6.323453 6.462045 6.129622 6.763636 22 C 9.167530 7.399491 7.522731 7.323844 7.871838 23 C 9.170496 7.597957 7.554992 7.514543 7.902719 24 C 8.299205 6.772827 6.532834 6.569519 6.830925 25 C 7.332780 5.582695 5.284215 5.209739 5.523337 26 C 3.187051 2.502834 1.520207 2.534759 3.001356 27 C 3.557966 3.558815 2.529397 3.631769 3.688099 28 C 4.185643 4.691620 3.804263 4.784179 4.697609 29 C 4.493841 5.048852 4.347037 5.135733 5.138076 30 C 4.199793 4.366737 3.844403 4.425716 4.666135 31 C 3.551192 3.092113 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157494 6.596033 7.552774 33 H 1.080664 2.847509 3.526881 4.801231 5.821451 34 H 4.365948 2.663782 1.921354 2.471824 3.048568 35 H 4.862586 2.744968 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535371 6.468683 6.753615 6.299209 7.052410 38 H 9.998887 8.254126 8.482632 8.257794 8.857622 39 H 8.556081 7.242486 6.880339 7.045019 7.164365 40 H 6.799409 5.117502 4.578756 4.582178 4.735833 41 H 3.864721 3.802703 2.723000 3.875160 3.838158 42 H 5.317820 6.094002 5.431359 6.189484 6.109395 43 H 4.862892 5.049458 4.694526 5.099561 5.379519 44 H 2.727589 1.090503 2.193517 2.810896 4.225618 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988898 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532207 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868739 7.214200 6.515732 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577140 8.977075 8.523887 12.808931 9.494788 30 C 5.864821 8.201985 7.933820 12.641438 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713077 32 H 6.759474 7.928173 7.032810 8.803445 7.107661 33 H 5.676758 7.563825 7.156547 11.194112 8.009236 34 H 2.412189 4.131126 3.107943 7.020672 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631246 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889136 7.110087 6.236017 9.646334 6.839395 42 H 7.644927 10.048592 9.603845 13.824027 10.567393 43 H 6.510146 8.765872 8.639109 13.541961 9.826087 44 H 3.358994 5.079768 4.953013 9.799767 6.063341 45 H 2.559328 3.872740 3.486409 8.044741 4.415802 46 H 2.756281 4.797672 4.168664 8.517684 5.050024 47 H 2.702898 4.532628 4.420901 9.432834 5.596719 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949004 7.849219 6.649390 27 C 8.626734 9.520289 9.268235 8.057035 6.988833 28 C 10.013031 10.904580 10.627078 9.395077 8.353983 29 C 10.780083 11.772771 11.621963 10.443730 9.319238 30 C 10.267457 11.363519 11.376711 10.291148 9.073516 31 C 8.911919 10.034643 10.110672 9.076485 7.823903 32 H 7.867481 8.299750 8.023401 7.273169 6.785180 33 H 9.013148 9.971208 10.031267 9.140906 8.092064 34 H 5.029530 5.920311 5.767780 4.661058 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151326 36 H 2.940053 4.261550 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173961 8.951183 8.567421 7.305166 6.340694 42 H 11.858642 12.838864 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956587 44 H 7.008892 8.164275 8.484996 7.726836 6.498064 45 H 5.334524 6.432029 6.740161 6.042641 4.862034 46 H 6.414540 7.393459 7.255440 6.088990 4.861677 47 H 6.811018 7.960333 8.092214 7.109940 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506529 5.411244 6.186122 6.971241 7.045933 33 H 3.029891 3.510056 3.877443 3.859461 3.416729 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272315 9.073220 10.446618 11.099602 10.462015 38 H 9.975138 10.539331 11.924617 12.764095 12.310550 39 H 8.075059 8.096468 9.378561 10.519683 10.509936 40 H 5.840172 6.067126 7.410108 8.421897 8.264993 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908332 4.960765 4.031276 45 H 3.453177 4.465032 5.683896 6.108659 5.413908 46 H 3.330017 3.685459 4.785994 5.491128 5.257615 47 H 4.009170 4.748933 5.679552 6.002380 5.433434 48 H 2.665080 3.207652 3.966910 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362676 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986978 4.937438 0.000000 35 H 2.822265 7.099925 4.713159 3.478064 0.000000 36 H 7.829447 8.733377 8.487899 5.171034 5.219397 37 H 9.082572 8.327734 9.187006 5.558392 6.815492 38 H 10.966875 9.048680 10.807317 6.942561 8.936772 39 H 9.374150 7.326327 9.422425 4.961488 8.060640 40 H 7.073699 6.437734 7.516881 2.702939 5.604249 41 H 3.371253 5.057008 4.095717 3.176297 4.531471 42 H 3.392062 7.728167 4.621493 6.934235 6.071579 43 H 2.137780 7.850294 3.939587 6.552772 4.572900 44 H 2.797610 5.163372 2.683801 3.641946 2.564585 45 H 4.096524 4.613902 3.792832 2.552914 3.055821 46 H 4.260039 7.310677 6.159210 2.615238 3.063802 47 H 4.433248 8.530172 6.745740 3.861944 2.517264 48 H 3.079506 7.764835 5.621638 3.716988 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731751 9.991237 7.242791 5.377133 42 H 11.087191 12.184124 13.834674 11.494207 9.442593 43 H 9.715102 11.114751 13.068663 11.478345 9.188131 44 H 5.965648 7.011454 8.965207 8.253511 6.074784 45 H 4.771472 5.428481 7.244056 6.627518 4.575450 46 H 5.813915 6.860718 8.424548 6.308424 3.967539 47 H 5.432664 7.011775 8.900371 7.515200 5.116866 48 H 6.732063 8.111575 9.907311 8.017842 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957392 4.510145 0.000000 45 H 4.539567 7.164288 6.067821 1.773145 0.000000 46 H 3.523816 6.455025 6.092635 4.758719 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845064 48 H 3.563137 5.188304 4.586000 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574173707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030100753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000018 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2424 2167. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000257 -0.000003004 -0.000001855 2 9 -0.000000459 -0.000001620 -0.000000893 3 9 0.000002137 0.000002594 0.000001273 4 8 0.000000677 0.000000684 0.000000476 5 7 -0.000002086 0.000000607 0.000000882 6 7 -0.000002329 0.000001556 0.000001248 7 7 -0.000002675 0.000002193 0.000001837 8 7 0.000000396 -0.000000848 -0.000000725 9 7 0.000000177 0.000001973 0.000001281 10 6 -0.000002745 0.000002284 0.000001957 11 6 -0.000002422 0.000001038 0.000001191 12 6 -0.000001369 -0.000000316 -0.000000016 13 6 0.000000024 -0.000000167 -0.000000145 14 6 0.000000800 -0.000001237 -0.000000989 15 6 0.000002272 -0.000001180 -0.000001162 16 6 0.000000479 -0.000001675 -0.000001029 17 6 -0.000000367 -0.000002558 -0.000001541 18 6 0.000000031 -0.000001364 -0.000000890 19 6 -0.000000135 0.000001580 0.000000688 20 6 0.000000023 -0.000000660 -0.000000495 21 6 -0.000000674 -0.000001083 -0.000000440 22 6 -0.000000587 -0.000000413 -0.000000164 23 6 0.000000236 0.000000639 0.000000492 24 6 0.000000790 0.000001119 0.000000739 25 6 0.000000828 0.000000423 0.000000137 26 6 0.000000468 0.000000168 -0.000000017 27 6 0.000001153 0.000001239 0.000000622 28 6 0.000001451 0.000001580 0.000000727 29 6 0.000001129 0.000000841 0.000000315 30 6 0.000000416 -0.000000238 -0.000000186 31 6 0.000000157 -0.000000561 -0.000000372 32 1 -0.000003007 0.000003070 0.000002467 33 1 -0.000002312 0.000000714 0.000000795 34 1 0.000000573 0.000000471 0.000000174 35 1 0.000000353 -0.000001981 -0.000001330 36 1 -0.000000731 -0.000003130 -0.000001873 37 1 -0.000001312 -0.000001891 -0.000000955 38 1 -0.000001257 -0.000000664 -0.000000228 39 1 0.000001365 0.000001986 0.000000979 40 1 0.000001348 0.000000730 0.000000217 41 1 0.000001451 0.000001842 0.000000898 42 1 0.000001362 0.000001120 0.000000464 43 1 0.000000153 -0.000000836 -0.000000559 44 1 -0.000001863 -0.000001016 -0.000000328 45 1 -0.000001709 -0.000000658 -0.000000141 46 1 0.000002715 -0.000000436 -0.000000749 47 1 0.000002734 -0.000001936 -0.000001705 48 1 0.000002597 -0.000000981 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000048 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 58 DE= 5.00D-12 DEPred=-1.18D-11 R=-4.23D-01 Trust test=-4.23D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00207 0.00277 0.00319 0.00431 0.00787 Eigenvalues --- 0.00866 0.00963 0.01478 0.01594 0.01655 Eigenvalues --- 0.01810 0.01900 0.02047 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02281 0.02291 0.02440 Eigenvalues --- 0.02487 0.02549 0.03054 0.03388 0.04683 Eigenvalues --- 0.04787 0.04896 0.05255 0.05505 0.05558 Eigenvalues --- 0.05636 0.06058 0.06161 0.06750 0.07270 Eigenvalues --- 0.07365 0.08466 0.08505 0.09363 0.12748 Eigenvalues --- 0.15254 0.15734 0.15779 0.15913 0.15985 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16026 0.16098 0.16169 0.16993 0.18553 Eigenvalues --- 0.19354 0.20569 0.21330 0.22017 0.22136 Eigenvalues --- 0.22600 0.22962 0.23409 0.23687 0.23980 Eigenvalues --- 0.24284 0.24723 0.24948 0.24982 0.25039 Eigenvalues --- 0.25206 0.25482 0.25819 0.25952 0.27203 Eigenvalues --- 0.27859 0.29012 0.29663 0.30188 0.30534 Eigenvalues --- 0.31890 0.33564 0.34395 0.34455 0.34590 Eigenvalues --- 0.34600 0.34803 0.34887 0.34970 0.35298 Eigenvalues --- 0.35362 0.35390 0.35426 0.35430 0.35456 Eigenvalues --- 0.35658 0.35915 0.35998 0.36593 0.37182 Eigenvalues --- 0.40567 0.41408 0.42272 0.42308 0.42824 Eigenvalues --- 0.42898 0.43820 0.45376 0.46384 0.46548 Eigenvalues --- 0.46792 0.47086 0.47182 0.47389 0.47780 Eigenvalues --- 0.48033 0.48371 0.49531 0.51693 0.52392 Eigenvalues --- 0.52678 0.54200 0.54680 0.56114 0.59514 Eigenvalues --- 0.64121 0.67560 1.25801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.57682499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06660618D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.221473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995388 7.984551 6.706571 2 9 0 -2.013901 10.796838 2.824176 3 9 0 2.464193 9.475775 0.054661 4 8 0 1.049261 8.394197 4.507850 5 7 0 1.082895 11.160491 5.095216 6 7 0 2.109118 10.876167 5.923607 7 7 0 2.699928 12.491215 4.453098 8 7 0 -0.529461 7.361492 6.476718 9 7 0 3.814901 4.263620 11.912356 10 6 0 3.051030 11.701004 5.500430 11 6 0 1.453099 12.115808 4.224249 12 6 0 -0.144417 10.404221 5.144749 13 6 0 -0.083994 9.167706 4.205082 14 6 0 -1.387623 8.322169 4.372803 15 6 0 -1.376704 7.099900 3.447589 16 6 0 -1.519712 7.874386 5.800286 17 6 0 -2.201394 7.296825 8.062139 18 6 0 -0.888187 7.035689 7.764748 19 6 0 3.015966 4.735913 11.210897 20 6 0 0.111702 6.450427 8.664227 21 6 0 -0.089898 6.417033 10.052479 22 6 0 0.857203 5.852454 10.892009 23 6 0 2.034413 5.315575 10.349296 24 6 0 2.251717 5.350627 8.964504 25 6 0 1.295030 5.914516 8.134177 26 6 0 0.063124 9.644430 2.769074 27 6 0 1.203928 9.323239 2.033696 28 6 0 1.350965 9.800091 0.739045 29 6 0 0.394696 10.599305 0.128550 30 6 0 -0.748841 10.926076 0.851644 31 6 0 -0.893635 10.448158 2.145099 32 1 0 4.024542 11.737349 5.970501 33 1 0 0.791234 12.502577 3.462554 34 1 0 0.849605 7.941611 5.352548 35 1 0 -2.242407 8.956956 4.125580 36 1 0 -2.739534 7.104566 8.979817 37 1 0 -0.985684 6.851606 10.484765 38 1 0 0.697413 5.831966 11.965089 39 1 0 3.163620 4.934166 8.548909 40 1 0 1.454411 5.936772 7.061487 41 1 0 1.972780 8.705771 2.481413 42 1 0 0.543970 10.955166 -0.885135 43 1 0 -1.529228 11.547657 0.425439 44 1 0 -0.975073 11.057011 4.874432 45 1 0 -0.276065 10.079119 6.177949 46 1 0 -0.498541 6.482915 3.651308 47 1 0 -2.273888 6.495032 3.601595 48 1 0 -1.346523 7.412878 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893390 0.000000 3 F 8.733767 5.428512 0.000000 4 O 4.621836 4.241510 4.796117 0.000000 5 N 5.414375 3.857462 5.491215 2.828165 0.000000 6 N 5.918653 5.158688 6.044146 3.047596 1.349150 7 N 7.604261 5.267304 5.338042 4.417382 2.190420 8 N 2.553787 5.229362 7.394252 2.726771 4.352083 9 N 9.344814 12.619544 13.022899 8.918360 10.074924 10 C 7.199026 5.799429 5.912057 3.990898 2.080843 11 C 6.558829 3.964843 5.037613 3.754185 1.344717 12 C 4.052423 3.005691 5.794467 2.422954 1.442461 13 C 4.016655 2.878457 4.879975 1.405081 2.474906 14 C 2.854009 2.985709 5.900309 2.441686 3.831633 15 C 3.744825 3.802895 5.648825 2.946975 5.025207 16 C 1.735255 4.200260 7.172737 2.922365 4.250785 17 C 1.714922 6.302500 9.520253 4.940036 5.875126 18 C 2.541727 6.310525 8.754308 4.025746 5.293917 19 C 8.184068 11.505279 12.133933 7.885544 9.078189 20 C 3.979944 7.583908 9.423989 4.683239 5.988803 21 C 4.700434 8.667920 10.762697 5.995812 6.960625 22 C 6.075046 9.888382 11.539453 6.874214 7.863142 23 C 6.759569 10.151873 11.111772 6.676146 7.916678 24 C 6.290304 9.249883 9.820758 5.529103 7.077574 25 C 4.973006 7.936133 8.906632 4.399939 6.066345 26 C 5.254863 2.375945 3.627894 2.357730 2.957923 27 C 6.423559 3.626400 2.351194 2.647353 3.572541 28 C 7.602521 4.082107 1.346417 4.033789 4.571517 29 C 7.848565 3.620325 2.355971 4.946638 5.045426 30 C 6.926739 2.346905 3.614158 4.797022 4.627970 31 C 5.594083 1.355625 4.073139 3.684589 3.621779 32 H 7.994042 6.873625 6.522773 4.708323 3.122847 33 H 6.728649 3.344527 4.855312 4.247118 2.133505 34 H 4.076664 4.769136 5.747013 0.978883 3.237566 35 H 2.859033 2.265178 6.244489 3.361236 4.105289 36 H 2.451016 7.214661 10.599991 6.001383 6.793498 37 H 4.426875 8.677944 11.294909 6.499546 7.203662 38 H 6.776607 10.749766 12.580030 7.892987 8.702697 39 H 7.115647 9.692792 9.657518 5.724725 7.417852 40 H 4.911219 7.321491 7.914531 3.567092 5.593879 41 H 6.561617 4.514828 2.592975 2.248647 3.694524 42 H 8.887385 4.508521 2.599822 5.991509 6.008095 43 H 7.368716 2.559800 4.514153 5.767061 5.364690 44 H 4.108335 2.313094 6.128544 3.364951 2.072363 45 H 3.472949 3.844866 6.735555 2.717477 2.046571 46 H 4.221823 4.646546 5.538129 2.604295 5.144466 47 H 3.518537 4.379213 6.626837 3.933375 5.938468 48 H 4.646100 3.475042 4.927567 3.338101 5.216051 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429556 6.390465 0.000000 9 N 9.082983 11.161408 7.616853 0.000000 10 C 1.321603 1.358164 5.710028 9.849415 0.000000 11 C 2.203381 1.322076 5.622070 11.240194 2.086644 12 C 2.430591 3.595028 3.343740 9.959101 3.466848 13 C 3.268319 4.342516 2.936184 9.932448 4.233663 14 C 4.599467 5.839133 2.466941 10.019128 5.691196 15 C 5.704543 6.833466 3.156244 10.327126 6.707395 16 C 4.711083 6.398077 1.304307 8.879928 5.968635 17 C 5.997126 8.001864 2.305017 7.760174 7.317589 18 C 5.207965 7.321500 1.376174 6.856096 6.512275 19 C 8.153558 10.291376 6.471179 1.163359 9.006839 20 C 5.575647 7.805360 2.454857 5.389448 6.798369 21 C 6.462749 8.719626 3.724417 4.831540 7.648982 22 C 7.175653 9.430183 4.867733 3.509056 8.251517 23 C 7.107213 9.311169 5.075046 2.592278 8.081999 24 C 6.308643 8.458231 4.238822 3.509268 7.277775 25 C 5.492480 7.666620 2.858265 4.832168 6.595727 26 C 3.956558 4.229995 4.394267 11.252935 4.540637 27 C 4.285133 4.257651 5.156892 11.401967 4.591710 28 C 5.349058 4.780799 6.511808 12.710876 5.401340 29 C 6.049676 5.253107 7.185870 13.809301 6.093188 30 C 5.821961 5.226292 6.663020 13.695087 6.053985 31 C 4.845291 4.734410 5.331327 12.482714 5.328063 32 H 2.100638 2.150681 6.335875 9.550195 1.081672 33 H 3.230914 2.150446 6.104110 12.182862 3.146765 34 H 3.244087 4.993156 1.871395 8.084039 4.359034 35 H 5.084491 6.084812 3.317761 10.924847 6.118863 36 H 6.861109 8.893533 3.349021 7.722135 8.170924 37 H 6.824884 9.042673 4.066025 5.637490 8.040853 38 H 7.996022 10.236487 5.828112 3.490160 9.043060 39 H 6.581151 8.608116 4.881059 3.490928 7.422668 40 H 5.110874 7.163499 2.511480 5.648211 6.181623 41 H 4.071597 4.329650 4.902117 10.586256 4.387312 42 H 6.986767 5.958552 8.262181 14.807146 6.900512 43 H 6.627089 5.915919 7.425731 14.613903 6.837968 44 H 3.262776 3.967380 4.052499 10.891574 4.125059 45 H 2.527662 4.201173 2.745717 9.134520 3.762859 46 H 5.591412 6.853666 2.959019 9.579978 6.576257 47 H 6.617917 7.836971 3.472767 10.541409 7.685211 48 H 6.028832 6.809969 4.157438 11.270761 6.880038 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.324805 1.554218 0.000000 14 C 4.741674 2.544878 1.562854 0.000000 15 C 5.811223 3.913748 2.553569 1.532997 0.000000 16 C 5.413978 2.953173 2.505721 1.501887 2.481021 17 C 7.162912 4.732677 4.781262 3.914684 4.691798 18 C 6.619997 4.331812 4.226517 3.661933 4.345185 19 C 10.281957 8.883461 8.850535 8.888889 9.227834 20 C 7.321836 5.299510 5.225502 4.916066 5.463559 21 C 8.296092 6.323484 6.462065 6.129629 6.763634 22 C 9.167536 7.399515 7.522748 7.323850 7.871839 23 C 9.170457 7.597955 7.554993 7.514546 7.902727 24 C 8.299125 6.772799 6.532820 6.569518 6.830940 25 C 7.332704 5.582665 5.284197 5.209736 5.523351 26 C 3.187048 2.502836 1.520207 2.534756 3.001353 27 C 3.557956 3.558821 2.529398 3.631763 3.688088 28 C 4.185645 4.691627 3.804264 4.784173 4.697597 29 C 4.493857 5.048856 4.347037 5.135727 5.138065 30 C 4.199817 4.366739 3.844403 4.425713 4.666130 31 C 3.551209 3.092112 2.557070 3.118737 3.625006 32 H 3.131285 4.454134 5.157503 6.596031 7.552779 33 H 1.080664 2.847511 3.526859 4.801227 5.821434 34 H 4.365912 2.663777 1.921353 2.471824 3.048573 35 H 4.862597 2.744967 2.170134 1.093037 2.158187 36 H 8.081221 5.685957 5.840080 4.953261 5.697620 37 H 8.535429 6.468738 6.753649 6.299221 7.052403 38 H 9.998917 8.254165 8.482657 8.257802 8.857620 39 H 8.555965 7.242438 6.880312 7.045015 7.164385 40 H 6.799294 5.117444 4.578720 4.582172 4.735857 41 H 3.864698 3.802711 2.723002 3.875154 3.838145 42 H 5.317840 6.094007 5.431360 6.189479 6.109383 43 H 4.862924 5.049458 4.694525 5.099560 5.379516 44 H 2.727602 1.090503 2.193519 2.810906 4.225626 45 H 3.309842 1.091112 2.181689 2.753359 4.188319 46 H 5.988877 4.210987 2.772475 2.166535 1.092402 47 H 6.772832 4.711446 3.507565 2.172246 1.092942 48 H 5.768953 4.233567 2.815894 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590449 2.535608 1.466755 4.226090 0.000000 21 C 4.716925 3.032144 2.500742 3.716784 1.403211 22 C 5.971898 4.410145 3.771762 2.451246 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942888 3.760032 2.451169 2.424746 25 C 4.148603 3.760445 2.481923 3.717113 1.403004 26 C 3.850542 6.217381 5.715530 10.201822 6.704986 27 C 4.868736 7.214201 6.515734 10.418639 7.308211 28 C 6.129052 8.515474 7.875037 11.750651 8.692785 29 C 6.577137 8.977076 8.523888 12.808935 9.494791 30 C 5.864820 8.201988 7.933822 12.641439 9.044800 31 C 4.514053 6.830264 6.574605 11.406288 7.713079 32 H 6.759453 7.928145 7.032768 8.803356 7.107603 33 H 5.676761 7.563852 7.156548 11.194074 8.009224 34 H 2.412188 4.131129 3.107945 7.020674 3.706122 35 H 2.121058 4.272495 4.332289 9.781074 5.694193 36 H 3.491419 1.081060 2.215541 6.611657 2.942285 37 H 4.824479 2.746868 2.727981 4.584389 2.163229 38 H 6.862355 5.077589 4.648219 2.673168 3.408995 39 H 6.175226 5.882386 4.631246 2.673440 3.409773 40 H 3.767012 4.026905 2.681410 4.593269 2.153018 41 H 4.889133 7.110089 6.236019 9.646341 6.839399 42 H 7.644923 10.048592 9.603846 13.824032 10.567395 43 H 6.510145 8.765875 8.639111 13.541962 9.826089 44 H 3.359009 5.079797 4.953030 9.799768 6.063352 45 H 2.559323 3.872754 3.486414 8.044742 4.415806 46 H 2.756281 4.797665 4.168665 8.517696 5.050030 47 H 2.702895 4.532613 4.420896 9.432843 5.596719 48 H 3.435155 5.726811 5.396809 10.189078 6.502670 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967904 8.999539 8.949007 7.849206 6.649375 27 C 8.626755 9.520308 9.268240 8.057022 6.988817 28 C 10.013052 10.904600 10.627083 9.395065 8.353969 29 C 10.780102 11.772789 11.621967 10.443717 9.319223 30 C 10.267474 11.363535 11.376713 10.291136 9.073502 31 C 8.911937 10.034658 10.110674 9.076472 7.823888 32 H 7.867460 8.299714 8.023318 7.273045 6.785066 33 H 9.013176 9.971222 10.031236 9.140834 8.091997 34 H 5.029548 5.920326 5.767783 4.661045 3.470587 35 H 6.797988 8.064123 8.383644 7.524490 6.151322 36 H 2.940047 4.261547 5.278876 5.290475 4.290575 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395876 2.144933 1.084694 41 H 8.173983 8.951204 8.567427 7.305153 6.340678 42 H 11.858661 12.838883 12.658549 11.460482 10.359549 43 H 11.003402 12.152344 12.248319 11.207781 9.956573 44 H 7.008930 8.164305 8.485000 7.726816 6.498043 45 H 5.334558 6.432056 6.740162 6.042616 4.862004 46 H 6.414539 7.393461 7.255452 6.089010 4.861696 47 H 6.811005 7.960325 8.092221 7.109961 5.798144 48 H 7.817979 8.910328 8.888749 7.764274 6.488132 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387490 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391877 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506567 5.411305 6.186203 6.971321 7.045994 33 H 3.029862 3.510006 3.877400 3.859439 3.416729 34 H 3.192567 3.612371 4.998972 5.878813 5.632069 35 H 2.761920 4.048132 5.009173 5.062398 4.102052 36 H 7.271804 8.289873 9.586884 10.019058 9.199673 37 H 8.272348 9.073254 10.446652 11.099634 10.462046 38 H 9.975164 10.539360 11.924647 12.764122 12.310575 39 H 8.075033 8.096441 9.378535 10.519657 10.509910 40 H 5.840138 6.067090 7.410074 8.421866 8.264963 41 H 2.147234 1.082981 2.149426 3.407607 3.872095 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383467 2.165409 1.084904 44 H 2.739667 3.977914 4.908332 4.960762 4.031271 45 H 3.453178 4.465039 5.683903 6.108662 5.413906 46 H 3.330012 3.685446 4.785980 5.491117 5.257609 47 H 4.009167 4.748923 5.679538 6.002369 5.433429 48 H 2.665078 3.207641 3.966896 4.283427 3.885782 31 32 33 34 35 31 C 0.000000 32 H 6.362718 0.000000 33 H 2.965655 4.162889 0.000000 34 H 4.428250 4.986955 4.937397 0.000000 35 H 2.822264 7.099927 4.713174 3.478062 0.000000 36 H 7.829452 8.733349 8.487934 5.171039 5.219397 37 H 9.082604 8.327750 9.187075 5.558421 6.815503 38 H 10.966899 9.048669 10.807356 6.942583 8.936779 39 H 9.374124 7.326163 9.422317 4.961463 8.060633 40 H 7.073669 6.437586 7.516775 2.702895 5.604242 41 H 3.371253 5.057067 4.095658 3.176300 4.531466 42 H 3.392062 7.728256 4.621474 6.934236 6.071574 43 H 2.137781 7.850354 3.939605 6.552772 4.572898 44 H 2.797606 5.163369 2.683822 3.641945 2.564594 45 H 4.096519 4.613890 3.792842 2.552912 3.055809 46 H 4.260037 7.310678 6.159178 2.615245 3.063802 47 H 4.433247 8.530171 6.745732 3.861947 2.517265 48 H 3.079505 7.764856 5.621620 3.716994 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324832 0.000000 38 H 4.726940 2.462487 0.000000 39 H 6.304248 4.963953 4.307959 0.000000 40 H 4.757406 4.302304 4.962796 2.477708 0.000000 41 H 8.185292 8.731785 9.991268 7.242763 5.377094 42 H 11.087191 12.184157 13.834703 11.494181 9.442562 43 H 9.715106 11.114781 13.068687 11.478321 9.188104 44 H 5.965679 7.011517 8.965251 8.253471 6.074739 45 H 4.771489 5.428541 7.244098 6.627474 4.575393 46 H 5.813906 6.860712 8.424547 6.308450 3.967570 47 H 5.432645 7.011750 8.900355 7.515232 5.116905 48 H 6.732053 8.111573 9.907312 8.017861 5.634467 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465950 5.957389 4.510139 0.000000 45 H 4.539578 7.164292 6.067816 1.773145 0.000000 46 H 3.523801 6.455012 6.092631 4.758726 4.400692 47 H 4.916946 6.925595 6.014275 4.911078 4.845056 48 H 3.563125 5.188291 4.585996 4.420081 4.745784 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572822048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028749558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000032 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2195 1111. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000185 -0.000003070 -0.000001848 2 9 -0.000000395 -0.000001634 -0.000001058 3 9 0.000002303 0.000002592 0.000001164 4 8 0.000000672 0.000000821 -0.000000058 5 7 -0.000002290 0.000001177 0.000000598 6 7 -0.000001773 0.000001321 0.000001359 7 7 -0.000002965 0.000002130 0.000001783 8 7 0.000000173 -0.000000792 -0.000000666 9 7 -0.000000003 0.000002077 0.000001116 10 6 -0.000002698 0.000002178 0.000002142 11 6 -0.000002468 0.000001026 0.000001249 12 6 -0.000001546 -0.000000736 -0.000000118 13 6 0.000000260 0.000000059 -0.000000254 14 6 0.000000737 -0.000001395 -0.000000838 15 6 0.000002325 -0.000000928 -0.000000910 16 6 0.000000404 -0.000001809 -0.000001219 17 6 -0.000000517 -0.000002410 -0.000001732 18 6 0.000000145 -0.000001504 -0.000000700 19 6 0.000000480 0.000001234 0.000001182 20 6 0.000000054 -0.000000658 -0.000000275 21 6 -0.000000771 -0.000000951 -0.000000828 22 6 -0.000000440 -0.000000442 -0.000000173 23 6 -0.000000231 0.000000850 0.000000520 24 6 0.000000740 0.000001125 0.000000431 25 6 0.000000732 0.000000397 0.000000133 26 6 0.000000482 0.000000147 0.000000139 27 6 0.000001374 0.000001228 0.000000461 28 6 0.000001058 0.000001601 0.000001117 29 6 0.000001245 0.000000860 0.000000212 30 6 0.000000613 -0.000000282 -0.000000281 31 6 -0.000000153 -0.000000483 -0.000000224 32 1 -0.000002982 0.000003111 0.000002439 33 1 -0.000002276 0.000000711 0.000000900 34 1 0.000000630 0.000000234 0.000000497 35 1 0.000000308 -0.000001957 -0.000001344 36 1 -0.000000574 -0.000003157 -0.000001824 37 1 -0.000001285 -0.000001829 -0.000000959 38 1 -0.000001207 -0.000000641 -0.000000181 39 1 0.000001388 0.000001904 0.000001022 40 1 0.000001301 0.000000710 0.000000198 41 1 0.000001436 0.000001833 0.000000922 42 1 0.000001329 0.000001116 0.000000527 43 1 0.000000110 -0.000000839 -0.000000555 44 1 -0.000001857 -0.000000985 -0.000000465 45 1 -0.000001699 -0.000000492 0.000000012 46 1 0.000002712 -0.000000452 -0.000000767 47 1 0.000002699 -0.000002019 -0.000001747 48 1 0.000002603 -0.000000981 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000092 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 59 DE= -1.55D-11 DEPred=-2.22D-11 R= 6.96D-01 Trust test= 6.96D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00297 0.00333 0.00459 0.00676 Eigenvalues --- 0.00877 0.00968 0.01500 0.01592 0.01654 Eigenvalues --- 0.01810 0.01902 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02239 0.02242 0.02289 0.02289 0.02434 Eigenvalues --- 0.02490 0.02583 0.03056 0.03388 0.04687 Eigenvalues --- 0.04794 0.04906 0.05249 0.05490 0.05547 Eigenvalues --- 0.05636 0.06046 0.06178 0.06711 0.07245 Eigenvalues --- 0.07298 0.08452 0.08508 0.09367 0.12709 Eigenvalues --- 0.14878 0.15711 0.15765 0.15905 0.15985 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16024 0.16103 0.16146 0.16893 0.18525 Eigenvalues --- 0.19228 0.20612 0.21258 0.22011 0.22154 Eigenvalues --- 0.22624 0.22969 0.23392 0.23697 0.23969 Eigenvalues --- 0.24310 0.24725 0.24953 0.24978 0.25040 Eigenvalues --- 0.25194 0.25469 0.25822 0.25972 0.27240 Eigenvalues --- 0.27924 0.29067 0.29665 0.30192 0.30509 Eigenvalues --- 0.31862 0.33587 0.34387 0.34453 0.34570 Eigenvalues --- 0.34600 0.34807 0.34878 0.34965 0.35296 Eigenvalues --- 0.35362 0.35389 0.35412 0.35431 0.35454 Eigenvalues --- 0.35657 0.35917 0.35992 0.36612 0.37162 Eigenvalues --- 0.40775 0.41414 0.42106 0.42306 0.42717 Eigenvalues --- 0.42919 0.43745 0.45376 0.46293 0.46484 Eigenvalues --- 0.46758 0.46986 0.47182 0.47308 0.47759 Eigenvalues --- 0.48029 0.48224 0.49532 0.51471 0.52255 Eigenvalues --- 0.52736 0.54179 0.54684 0.56095 0.59476 Eigenvalues --- 0.63863 0.67496 1.25808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.19810620D-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= 2.33620981D-03 Quartic linear search produced a step of -0.30234. Iteration 1 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 -0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 -0.00000 0.00000 0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 -0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 -0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 -0.00000 0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 -0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 -0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 -0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 -0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 -0.00000 -0.00000 -0.00000 2.83816 R25 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 -0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 -0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 -0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 -0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 -0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 -0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 -0.00000 0.00000 2.11252 A5 2.25100 -0.00000 -0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 -0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 -0.00000 0.00000 0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01064 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 -0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 -0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 -0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90260 -0.00000 -0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 -0.00000 0.00000 1.86648 A18 1.93477 -0.00000 -0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 -0.00000 0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A24 1.91041 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 -0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 -0.00000 0.00000 -0.00000 1.93976 A28 1.91417 0.00000 -0.00000 0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 0.00000 0.00000 -0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 -0.00000 0.00000 0.00000 1.92830 A36 1.89763 -0.00000 -0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 -0.00000 -0.00000 -0.00000 1.89455 A38 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 -0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 0.00000 -0.00000 0.00000 0.00000 2.14527 A42 1.92651 0.00000 -0.00000 0.00000 0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 -0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 -0.00000 0.00000 0.00000 2.08373 A47 2.20894 0.00000 -0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 -0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 -0.00000 -0.00000 0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 0.00000 -0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 -0.00000 0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 -0.00000 0.00000 2.07813 A54 2.08859 0.00000 -0.00000 0.00000 0.00000 2.08859 A55 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 -0.00000 -0.00000 -0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 -0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 -0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 -0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 -0.00000 -0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 -0.00000 -0.00000 0.00000 0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 -0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 -0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 -0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 -0.00000 -0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 -0.00000 -0.00000 0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 -0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 -0.00000 0.00000 0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00001 3.14057 D3 0.00746 -0.00000 -0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 -0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03246 D103 0.00101 0.00000 -0.00000 0.00000 0.00000 0.00101 D104 3.13701 -0.00000 -0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 -0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 -0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 -0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 -0.00000 0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 -0.00000 0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.533673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995389 7.984548 6.706570 2 9 0 -2.013906 10.796831 2.824171 3 9 0 2.464202 9.475790 0.054669 4 8 0 1.049259 8.394192 4.507847 5 7 0 1.082891 11.160486 5.095221 6 7 0 2.109114 10.876157 5.923611 7 7 0 2.699927 12.491209 4.453107 8 7 0 -0.529463 7.361488 6.476715 9 7 0 3.814906 4.263629 11.912354 10 6 0 3.051027 11.700994 5.500436 11 6 0 1.453097 12.115805 4.224257 12 6 0 -0.144421 10.404216 5.144748 13 6 0 -0.083997 9.167702 4.205080 14 6 0 -1.387626 8.322164 4.372801 15 6 0 -1.376707 7.099897 3.447585 16 6 0 -1.519714 7.874380 5.800283 17 6 0 -2.201393 7.296827 8.062139 18 6 0 -0.888187 7.035689 7.764747 19 6 0 3.015970 4.735921 11.210895 20 6 0 0.111703 6.450429 8.664225 21 6 0 -0.089889 6.417050 10.052478 22 6 0 0.857213 5.852474 10.892009 23 6 0 2.034416 5.315581 10.349294 24 6 0 2.251711 5.350616 8.964500 25 6 0 1.295024 5.914503 8.134173 26 6 0 0.063123 9.644429 2.769074 27 6 0 1.203931 9.323243 2.033698 28 6 0 1.350970 9.800100 0.739050 29 6 0 0.394701 10.599313 0.128553 30 6 0 -0.748839 10.926078 0.851645 31 6 0 -0.893636 10.448156 2.145097 32 1 0 4.024539 11.737336 5.970507 33 1 0 0.791233 12.502578 3.462564 34 1 0 0.849605 7.941606 5.352545 35 1 0 -2.242410 8.956953 4.125579 36 1 0 -2.739531 7.104571 8.979819 37 1 0 -0.985669 6.851635 10.484765 38 1 0 0.697430 5.831999 11.965090 39 1 0 3.163608 4.934144 8.548904 40 1 0 1.454398 5.936748 7.061482 41 1 0 1.972782 8.705777 2.481417 42 1 0 0.543978 10.955177 -0.885130 43 1 0 -1.529227 11.547658 0.425439 44 1 0 -0.975076 11.057007 4.874427 45 1 0 -0.276075 10.079114 6.177948 46 1 0 -0.498544 6.482912 3.651303 47 1 0 -2.273890 6.495029 3.601590 48 1 0 -1.346526 7.412877 2.400679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893390 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621836 4.241511 4.796114 0.000000 5 N 5.414370 3.857469 5.491210 2.828166 0.000000 6 N 5.918647 5.158693 6.044137 3.047594 1.349151 7 N 7.604256 5.267311 5.338031 4.417380 2.190419 8 N 2.553787 5.229362 7.394253 2.726772 4.352080 9 N 9.344814 12.619543 13.022892 8.918357 10.074912 10 C 7.199019 5.799436 5.912046 3.990896 2.080843 11 C 6.558825 3.964851 5.037606 3.754185 1.344717 12 C 4.052419 3.005694 5.794463 2.422955 1.442461 13 C 4.016654 2.878458 4.879974 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831633 15 C 3.744826 3.802891 5.648834 2.946975 5.025207 16 C 1.735255 4.200260 7.172739 2.922365 4.250783 17 C 1.714922 6.302499 9.520254 4.940035 5.875116 18 C 2.541727 6.310524 8.754308 4.025745 5.293909 19 C 8.184068 11.505278 12.133927 7.885541 9.078178 20 C 3.979944 7.583907 9.423986 4.683237 5.988793 21 C 4.700434 8.667915 10.762688 5.995806 6.960603 22 C 6.075046 9.888377 11.539444 6.874208 7.863121 23 C 6.759568 10.151871 11.111767 6.676144 7.916667 24 C 6.290303 9.249886 9.820759 5.529106 7.077574 25 C 4.973005 7.936137 8.906634 4.399944 6.066347 26 C 5.254862 2.375945 3.627894 2.357729 2.957924 27 C 6.423560 3.626401 2.351194 2.647351 3.572538 28 C 7.602523 4.082106 1.346418 4.033786 4.571514 29 C 7.848567 3.620325 2.355970 4.946636 5.045424 30 C 6.926741 2.346904 3.614158 4.797021 4.627971 31 C 5.594083 1.355625 4.073139 3.684588 3.621782 32 H 7.994035 6.873631 6.522760 4.708320 3.122848 33 H 6.728646 3.344536 4.855308 4.247119 2.133505 34 H 4.076666 4.769138 5.747011 0.978883 3.237565 35 H 2.859032 2.265177 6.244493 3.361237 4.105288 36 H 2.451017 7.214660 10.599991 6.001382 6.793486 37 H 4.426875 8.677934 11.294897 6.499536 7.203633 38 H 6.776608 10.749758 12.580017 7.892978 8.702670 39 H 7.115646 9.692798 9.657523 5.724732 7.417861 40 H 4.911218 7.321499 7.914540 3.567103 5.593893 41 H 6.561617 4.514828 2.592974 2.248644 3.694519 42 H 8.887388 4.508521 2.599822 5.991507 6.008093 43 H 7.368717 2.559799 4.514153 5.767060 5.364692 44 H 4.108335 2.313096 6.128536 3.364951 2.072362 45 H 3.472941 3.844866 6.735553 2.717482 2.046571 46 H 4.221825 4.646543 5.538136 2.604295 5.144466 47 H 3.518541 4.379209 6.626847 3.933375 5.938468 48 H 4.646101 3.475037 4.927577 3.338101 5.216052 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429550 6.390460 0.000000 9 N 9.082967 11.161390 7.616853 0.000000 10 C 1.321603 1.358164 5.710021 9.849396 0.000000 11 C 2.203381 1.322076 5.622067 11.240180 2.086644 12 C 2.430592 3.595027 3.343739 9.959095 3.466848 13 C 3.268317 4.342516 2.936184 9.932444 4.233661 14 C 4.599465 5.839132 2.466941 10.019128 5.691194 15 C 5.704541 6.833466 3.156244 10.327129 6.707393 16 C 4.711079 6.398075 1.304306 8.879927 5.968631 17 C 5.997114 8.001853 2.305017 7.760174 7.317576 18 C 5.207954 7.321490 1.376174 6.856096 6.512264 19 C 8.153543 10.291359 6.471179 1.163359 9.006820 20 C 5.575633 7.805347 2.454857 5.389449 6.798354 21 C 6.462723 8.719600 3.724416 4.831541 7.648954 22 C 7.175627 9.430156 4.867732 3.509057 8.251488 23 C 7.107198 9.311153 5.075045 2.592278 8.081981 24 C 6.308640 8.458229 4.238822 3.509268 7.277771 25 C 5.492480 7.666620 2.858266 4.832168 6.595725 26 C 3.956556 4.229995 4.394267 11.252932 4.540636 27 C 4.285127 4.257646 5.156892 11.401962 4.591703 28 C 5.349051 4.780792 6.511809 12.710870 5.401332 29 C 6.049673 5.253104 7.185871 13.809296 6.093184 30 C 5.821961 5.226294 6.663021 13.695083 6.053986 31 C 4.845293 4.734413 5.331327 12.482710 5.328065 32 H 2.100639 2.150681 6.335869 9.550172 1.081672 33 H 3.230915 2.150446 6.104109 12.182850 3.146765 34 H 3.244082 4.993152 1.871396 8.084035 4.359029 35 H 5.084489 6.084812 3.317761 10.924845 6.118862 36 H 6.861095 8.893519 3.349020 7.722134 8.170910 37 H 6.824850 9.042638 4.066023 5.637491 8.040816 38 H 7.995990 10.236453 5.828110 3.490161 9.043023 39 H 6.581158 8.608124 4.881060 3.490927 7.422674 40 H 5.110887 7.163513 2.511482 5.648211 6.181636 41 H 4.071589 4.329641 4.902117 10.586250 4.387302 42 H 6.986763 5.958547 8.262181 14.807140 6.900508 43 H 6.627091 5.915923 7.425731 14.613900 6.837971 44 H 3.262778 3.967378 4.052501 10.891572 4.125059 45 H 2.527665 4.201174 2.745717 9.134517 3.762861 46 H 5.591410 6.853666 2.959021 9.579981 6.576255 47 H 6.617914 7.836971 3.472768 10.541413 7.685209 48 H 6.028831 6.809970 4.157439 11.270764 6.880038 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324805 1.554218 0.000000 14 C 4.741675 2.544877 1.562854 0.000000 15 C 5.811225 3.913747 2.553569 1.532997 0.000000 16 C 5.413977 2.953172 2.505721 1.501887 2.481021 17 C 7.162903 4.732671 4.781260 3.914684 4.691801 18 C 6.619989 4.331807 4.226515 3.661933 4.345188 19 C 10.281944 8.883456 8.850532 8.888888 9.227837 20 C 7.321826 5.299505 5.225499 4.916066 5.463562 21 C 8.296069 6.323471 6.462057 6.129626 6.763638 22 C 9.167513 7.399502 7.522741 7.323848 7.871843 23 C 9.170445 7.597950 7.554990 7.514545 7.902730 24 C 8.299125 6.772801 6.532822 6.569519 6.830941 25 C 7.332705 5.582668 5.284200 5.209738 5.523352 26 C 3.187049 2.502835 1.520207 2.534758 3.001354 27 C 3.557953 3.558818 2.529397 3.631766 3.688093 28 C 4.185640 4.691623 3.804264 4.784176 4.697603 29 C 4.493856 5.048854 4.347037 5.135731 5.138070 30 C 4.199819 4.366738 3.844403 4.425716 4.666132 31 C 3.551213 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157501 6.596029 7.552777 33 H 1.080664 2.847510 3.526861 4.801230 5.821438 34 H 4.365910 2.663778 1.921354 2.471826 3.048575 35 H 4.862598 2.744965 2.170135 1.093038 2.158187 36 H 8.081210 5.685949 5.840077 4.953261 5.697624 37 H 8.535398 6.468718 6.753638 6.299217 7.052407 38 H 9.998887 8.254148 8.482647 8.257799 8.857624 39 H 8.555973 7.242447 6.880317 7.045017 7.164385 40 H 6.799308 5.117457 4.578729 4.582174 4.735855 41 H 3.864693 3.802707 2.723001 3.875156 3.838152 42 H 5.317837 6.094004 5.431359 6.189482 6.109389 43 H 4.862928 5.049458 4.694525 5.099561 5.379517 44 H 2.727599 1.090503 2.193518 2.810906 4.225625 45 H 3.309842 1.091112 2.181690 2.753357 4.188318 46 H 5.988878 4.210986 2.772475 2.166535 1.092402 47 H 6.772833 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032145 2.500742 3.716785 1.403211 22 C 5.971897 4.410146 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942887 3.760032 2.451169 2.424746 25 C 4.148603 3.760444 2.481923 3.717113 1.403004 26 C 3.850543 6.217380 5.715528 10.201819 6.704984 27 C 4.868738 7.214201 6.515733 10.418635 7.308208 28 C 6.129054 8.515473 7.875036 11.750645 8.692783 29 C 6.577140 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201988 7.933822 12.641436 9.044799 31 C 4.514054 6.830263 6.574604 11.406285 7.713077 32 H 6.759449 7.928132 7.032756 8.803334 7.107587 33 H 5.676761 7.563844 7.156542 11.194063 8.009216 34 H 2.412190 4.131129 3.107945 7.020671 3.706121 35 H 2.121058 4.272494 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824477 2.746870 2.727981 4.584390 2.163228 38 H 6.862354 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882385 4.631246 2.673440 3.409772 40 H 3.767013 4.026902 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048593 9.603846 13.824027 10.567394 43 H 6.510147 8.765875 8.639111 13.541959 9.826087 44 H 3.359011 5.079795 4.953029 9.799766 6.063351 45 H 2.559321 3.872744 3.486409 8.044739 4.415801 46 H 2.756282 4.797669 4.168669 8.517701 5.050034 47 H 2.702896 4.532619 4.420900 9.432847 5.596724 48 H 3.435155 5.726814 5.396811 10.189081 6.502672 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967896 8.999532 8.949004 7.849208 6.649377 27 C 8.626747 9.520300 9.268236 8.057023 6.988820 28 C 10.013043 10.904591 10.627079 9.395066 8.353971 29 C 10.780094 11.772781 11.621963 10.443719 9.319226 30 C 10.267467 11.363528 11.376710 10.291137 9.073504 31 C 8.911930 10.034651 10.110671 9.076474 7.823891 32 H 7.867429 8.299682 8.023298 7.273040 6.785063 33 H 9.013156 9.971203 10.031225 9.140835 8.092000 34 H 5.029541 5.920320 5.767780 4.661046 3.470590 35 H 6.797984 8.064120 8.383643 7.524490 6.151322 36 H 2.940048 4.261547 5.278874 5.290471 4.290572 37 H 1.085430 2.135506 3.390977 3.878775 3.406619 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173975 8.951195 8.567423 7.305155 6.340680 42 H 11.858654 12.838875 12.658545 11.460484 10.359551 43 H 11.003396 12.152337 12.248316 11.207783 9.956576 44 H 7.008921 8.164297 8.484998 7.726821 6.498049 45 H 5.334544 6.432044 6.740159 6.042621 4.862011 46 H 6.414545 7.393467 7.255456 6.089012 4.861698 47 H 6.811013 7.960332 8.092225 7.109962 5.798144 48 H 7.817982 8.910331 8.888752 7.764276 6.488133 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506565 5.411298 6.186194 6.971316 7.045994 33 H 3.029866 3.510006 3.877398 3.859440 3.416734 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062402 4.102055 36 H 7.271802 8.289872 9.586884 10.019058 9.199673 37 H 8.272337 9.073242 10.446640 11.099623 10.462036 38 H 9.975154 10.539349 11.924635 12.764111 12.310565 39 H 8.075038 8.096446 9.378540 10.519663 10.509916 40 H 5.840147 6.067099 7.410083 8.421874 8.264971 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739662 3.977907 4.908324 4.960755 4.031266 45 H 3.453177 4.465038 5.683901 6.108660 5.413905 46 H 3.330013 3.685450 4.785985 5.491120 5.257610 47 H 4.009169 4.748928 5.679546 6.002376 5.433432 48 H 2.665079 3.207648 3.966904 4.283433 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362720 0.000000 33 H 2.965662 4.162889 0.000000 34 H 4.428251 4.986948 4.937398 0.000000 35 H 2.822266 7.099926 4.713177 3.478064 0.000000 36 H 7.829451 8.733333 8.487925 5.171038 5.219396 37 H 9.082593 8.327712 9.187048 5.558412 6.815498 38 H 10.966889 9.048629 10.807330 6.942575 8.936775 39 H 9.374130 7.326170 9.422326 4.961467 8.060635 40 H 7.073677 6.437598 7.516789 2.702905 5.604245 41 H 3.371253 5.057055 4.095656 3.176298 4.531468 42 H 3.392062 7.728250 4.621475 6.934235 6.071578 43 H 2.137780 7.850356 3.939611 6.552773 4.572901 44 H 2.797602 5.163370 2.683818 3.641947 2.564594 45 H 4.096518 4.613893 3.792840 2.552917 3.055805 46 H 4.260036 7.310674 6.159182 2.615247 3.063802 47 H 4.433248 8.530168 6.745736 3.861949 2.517265 48 H 3.079504 7.764854 5.621625 3.716996 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726942 2.462487 0.000000 39 H 6.304244 4.963953 4.307958 0.000000 40 H 4.757401 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731773 9.991256 7.242769 5.377104 42 H 11.087192 12.184145 13.834691 11.494187 9.442571 43 H 9.715106 11.114771 13.068677 11.478326 9.188112 44 H 5.965677 7.011502 8.965238 8.253481 6.074752 45 H 4.771478 5.428519 7.244081 6.627486 4.575409 46 H 5.813911 6.860718 8.424554 6.308450 3.967569 47 H 5.432652 7.011760 8.900365 7.515229 5.116900 48 H 6.732057 8.111576 9.907315 8.017862 5.634467 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465943 5.957382 4.510135 0.000000 45 H 4.539577 7.164290 6.067815 1.773145 0.000000 46 H 3.523807 6.455016 6.092631 4.758725 4.400693 47 H 4.916953 6.925602 6.014276 4.911078 4.845055 48 H 3.563133 5.188298 4.585996 4.420078 4.745782 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737467 0.0661747 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8577113288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8033040668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000019 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2615 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3485. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000212 -0.000002983 -0.000001840 2 9 -0.000000460 -0.000001608 -0.000000947 3 9 0.000002166 0.000002595 0.000001257 4 8 0.000000562 0.000000765 0.000000353 5 7 -0.000002014 0.000000683 0.000000858 6 7 -0.000002259 0.000001378 0.000001225 7 7 -0.000002724 0.000002234 0.000001847 8 7 0.000000431 -0.000000884 -0.000000589 9 7 0.000000107 0.000002018 0.000001230 10 6 -0.000002777 0.000002282 0.000001911 11 6 -0.000002474 0.000001102 0.000001226 12 6 -0.000001388 -0.000000331 0.000000035 13 6 0.000000212 -0.000000182 -0.000000080 14 6 0.000000732 -0.000001286 -0.000000993 15 6 0.000002295 -0.000001101 -0.000001117 16 6 0.000000364 -0.000001652 -0.000001100 17 6 -0.000000405 -0.000002577 -0.000001594 18 6 0.000000067 -0.000001357 -0.000000895 19 6 0.000000287 0.000001327 0.000001007 20 6 0.000000006 -0.000000668 -0.000000413 21 6 -0.000000696 -0.000000967 -0.000000607 22 6 -0.000000729 -0.000000352 -0.000000070 23 6 -0.000000004 0.000000760 0.000000435 24 6 0.000000813 0.000001137 0.000000425 25 6 0.000000730 0.000000368 0.000000108 26 6 0.000000491 0.000000152 -0.000000008 27 6 0.000001212 0.000001269 0.000000571 28 6 0.000001390 0.000001581 0.000000798 29 6 0.000001127 0.000000850 0.000000313 30 6 0.000000473 -0.000000234 -0.000000211 31 6 0.000000094 -0.000000587 -0.000000383 32 1 -0.000003010 0.000003070 0.000002468 33 1 -0.000002299 0.000000703 0.000000823 34 1 0.000000534 0.000000434 0.000000205 35 1 0.000000341 -0.000002019 -0.000001353 36 1 -0.000000686 -0.000003159 -0.000001865 37 1 -0.000001277 -0.000001879 -0.000000958 38 1 -0.000001221 -0.000000669 -0.000000184 39 1 0.000001407 0.000001939 0.000001011 40 1 0.000001340 0.000000729 0.000000243 41 1 0.000001443 0.000001835 0.000000915 42 1 0.000001358 0.000001118 0.000000473 43 1 0.000000138 -0.000000837 -0.000000551 44 1 -0.000001868 -0.000001100 -0.000000341 45 1 -0.000001691 -0.000000523 -0.000000094 46 1 0.000002731 -0.000000450 -0.000000747 47 1 0.000002735 -0.000001944 -0.000001721 48 1 0.000002606 -0.000000979 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003159 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000028 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 60 DE= -2.46D-11 DEPred=-1.53D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00221 0.00276 0.00313 0.00439 0.00729 Eigenvalues --- 0.00870 0.00962 0.01493 0.01586 0.01655 Eigenvalues --- 0.01810 0.01901 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02284 0.02290 0.02436 Eigenvalues --- 0.02489 0.02568 0.03052 0.03389 0.04683 Eigenvalues --- 0.04789 0.04893 0.05253 0.05496 0.05557 Eigenvalues --- 0.05636 0.06047 0.06167 0.06744 0.07267 Eigenvalues --- 0.07335 0.08465 0.08503 0.09377 0.12762 Eigenvalues --- 0.15240 0.15751 0.15799 0.15918 0.15986 Eigenvalues --- 0.15999 0.16001 0.16004 0.16009 0.16016 Eigenvalues --- 0.16027 0.16107 0.16166 0.17027 0.18563 Eigenvalues --- 0.19254 0.20600 0.21303 0.22014 0.22182 Eigenvalues --- 0.22601 0.22965 0.23416 0.23694 0.23988 Eigenvalues --- 0.24304 0.24725 0.24952 0.24979 0.25046 Eigenvalues --- 0.25200 0.25468 0.25819 0.25996 0.27274 Eigenvalues --- 0.27882 0.29044 0.29687 0.30203 0.30529 Eigenvalues --- 0.31891 0.33573 0.34394 0.34453 0.34572 Eigenvalues --- 0.34606 0.34805 0.34883 0.34970 0.35296 Eigenvalues --- 0.35363 0.35390 0.35411 0.35432 0.35456 Eigenvalues --- 0.35657 0.35916 0.35995 0.36610 0.37171 Eigenvalues --- 0.40988 0.41421 0.42250 0.42310 0.42742 Eigenvalues --- 0.43019 0.43797 0.45376 0.46281 0.46519 Eigenvalues --- 0.46781 0.46971 0.47192 0.47347 0.47765 Eigenvalues --- 0.48036 0.48296 0.49508 0.51629 0.52438 Eigenvalues --- 0.52766 0.54232 0.54689 0.56107 0.59498 Eigenvalues --- 0.63949 0.67533 1.25854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.16526477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20788317D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 -0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.365210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984556 6.706575 2 9 0 -2.013901 10.796826 2.824171 3 9 0 2.464217 9.475793 0.054680 4 8 0 1.049263 8.394191 4.507854 5 7 0 1.082885 11.160499 5.095210 6 7 0 2.109129 10.876169 5.923575 7 7 0 2.699894 12.491247 4.453079 8 7 0 -0.529463 7.361484 6.476719 9 7 0 3.814895 4.263602 11.912353 10 6 0 3.051024 11.701022 5.500391 11 6 0 1.453063 12.115833 4.224251 12 6 0 -0.144418 10.404216 5.144752 13 6 0 -0.083992 9.167701 4.205086 14 6 0 -1.387621 8.322163 4.372804 15 6 0 -1.376699 7.099895 3.447590 16 6 0 -1.519712 7.874381 5.800287 17 6 0 -2.201392 7.296832 8.062144 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015960 4.735898 11.210895 20 6 0 0.111700 6.450423 8.664228 21 6 0 -0.089885 6.417056 10.052483 22 6 0 0.857215 5.852474 10.892012 23 6 0 2.034408 5.315564 10.349296 24 6 0 2.251697 5.350587 8.964500 25 6 0 1.295012 5.914480 8.134174 26 6 0 0.063130 9.644427 2.769079 27 6 0 1.203940 9.323244 2.033707 28 6 0 1.350982 9.800101 0.739059 29 6 0 0.394713 10.599312 0.128559 30 6 0 -0.748830 10.926075 0.851647 31 6 0 -0.893630 10.448152 2.145100 32 1 0 4.024546 11.737368 5.970441 33 1 0 0.791179 12.502609 3.462577 34 1 0 0.849606 7.941603 5.352551 35 1 0 -2.242406 8.956950 4.125579 36 1 0 -2.739530 7.104578 8.979824 37 1 0 -0.985658 6.851655 10.484771 38 1 0 0.697436 5.832008 11.965095 39 1 0 3.163588 4.934102 8.548903 40 1 0 1.454382 5.936717 7.061482 41 1 0 1.972792 8.705780 2.481427 42 1 0 0.543991 10.955176 -0.885124 43 1 0 -1.529218 11.547652 0.425439 44 1 0 -0.975082 11.056998 4.874438 45 1 0 -0.276059 10.079115 6.177954 46 1 0 -0.498536 6.482911 3.651311 47 1 0 -2.273882 6.495026 3.601593 48 1 0 -1.346515 7.412874 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621835 4.241511 4.796114 0.000000 5 N 5.414370 3.857456 5.491197 2.828176 0.000000 6 N 5.918665 5.158680 6.044093 3.047589 1.349151 7 N 7.604256 5.267283 5.338016 4.417403 2.190420 8 N 2.553787 5.229363 7.394254 2.726772 4.352097 9 N 9.344814 12.619546 13.022891 8.918358 10.074945 10 C 7.199033 5.799413 5.912000 3.990904 2.080843 11 C 6.558817 3.964826 5.037615 3.754211 1.344717 12 C 4.052414 3.005696 5.794461 2.422956 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474908 14 C 2.854010 2.985707 5.900315 2.441686 3.831635 15 C 3.744830 3.802890 5.648837 2.946973 5.025207 16 C 1.735255 4.200259 7.172741 2.922365 4.250791 17 C 1.714922 6.302497 9.520255 4.940034 5.875126 18 C 2.541727 6.310525 8.754308 4.025745 5.293925 19 C 8.184068 11.505281 12.133926 7.885542 9.078209 20 C 3.979944 7.583909 9.423986 4.683237 5.988816 21 C 4.700435 8.667913 10.762684 5.995801 6.960617 22 C 6.075047 9.888376 11.539439 6.874205 7.863140 23 C 6.759568 10.151874 11.111766 6.676144 7.916696 24 C 6.290302 9.249891 9.820762 5.529111 7.077613 25 C 4.973004 7.936142 8.906639 4.399950 6.066384 26 C 5.254861 2.375945 3.627894 2.357729 2.957915 27 C 6.423560 3.626400 2.351194 2.647351 3.572529 28 C 7.602524 4.082106 1.346418 4.033786 4.571500 29 C 7.848567 3.620325 2.355970 4.946636 5.045407 30 C 6.926740 2.346904 3.614158 4.797021 4.627954 31 C 5.594081 1.355625 4.073139 3.684588 3.621768 32 H 7.994056 6.873608 6.522697 4.708323 3.122848 33 H 6.728625 3.344508 4.855350 4.247153 2.133505 34 H 4.076665 4.769138 5.747011 0.978883 3.237582 35 H 2.859033 2.265176 6.244494 3.361237 4.105286 36 H 2.451017 7.214659 10.599992 6.001381 6.793496 37 H 4.426876 8.677929 11.294889 6.499528 7.203637 38 H 6.776609 10.749756 12.580010 7.892973 8.702684 39 H 7.115645 9.692806 9.657531 5.724742 7.417907 40 H 4.911215 7.321506 7.914550 3.567116 5.593938 41 H 6.561618 4.514828 2.592975 2.248644 3.694515 42 H 8.887388 4.508521 2.599822 5.991507 6.008075 43 H 7.368715 2.559799 4.514153 5.767060 5.364674 44 H 4.108316 2.313100 6.128543 3.364951 2.072361 45 H 3.472947 3.844876 6.735547 2.717477 2.046572 46 H 4.221829 4.646542 5.538141 2.604292 5.144470 47 H 3.518548 4.379208 6.626850 3.933374 5.938470 48 H 4.646105 3.475036 4.927581 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429576 6.390487 0.000000 9 N 9.083015 11.161458 7.616853 0.000000 10 C 1.321603 1.358164 5.710052 9.849466 0.000000 11 C 2.203381 1.322076 5.622086 11.240227 2.086644 12 C 2.430593 3.595027 3.343742 9.959103 3.466849 13 C 3.268310 4.342520 2.936185 9.932446 4.233658 14 C 4.599467 5.839134 2.466940 10.019126 5.691196 15 C 5.704537 6.833468 3.156241 10.327121 6.707391 16 C 4.711096 6.398086 1.304306 8.879927 5.968648 17 C 5.997144 8.001869 2.305017 7.760174 7.317606 18 C 5.207987 7.321518 1.376173 6.856096 6.512300 19 C 8.153590 10.291425 6.471179 1.163359 9.006889 20 C 5.575674 7.805388 2.454857 5.389449 6.798404 21 C 6.462758 8.719632 3.724414 4.831542 7.648997 22 C 7.175666 9.430198 4.867731 3.509057 8.251539 23 C 7.107245 9.311212 5.075045 2.592278 8.082046 24 C 6.308693 8.458299 4.238822 3.509268 7.277843 25 C 5.492531 7.666682 2.858267 4.832168 6.595791 26 C 3.956532 4.229984 4.394268 11.252933 4.540613 27 C 4.285092 4.257638 5.156893 11.401962 4.591671 28 C 5.349010 4.780772 6.511809 12.710869 5.401289 29 C 6.049634 5.253071 7.185872 13.809297 6.093138 30 C 5.821930 5.226258 6.663021 13.695085 6.053945 31 C 4.845269 4.734387 5.331328 12.482712 5.328035 32 H 2.100639 2.150680 6.335904 9.550260 1.081672 33 H 3.230915 2.150446 6.104122 12.182891 3.146765 34 H 3.244094 4.993183 1.871396 8.084036 4.359051 35 H 5.084491 6.084804 3.317761 10.924846 6.118859 36 H 6.861127 8.893534 3.349020 7.722134 8.170941 37 H 6.824876 9.042655 4.066021 5.637492 8.040847 38 H 7.996025 10.236488 5.828109 3.490162 9.043069 39 H 6.581215 8.608207 4.881061 3.490927 7.422756 40 H 5.110941 7.163584 2.511484 5.648211 6.181706 41 H 4.071554 4.329648 4.902119 10.586249 4.387277 42 H 6.986722 5.958510 8.262182 14.807141 6.900457 43 H 6.627062 5.915880 7.425732 14.613902 6.837929 44 H 3.262782 3.967374 4.052494 10.891573 4.125059 45 H 2.527672 4.201174 2.745723 9.134519 3.762865 46 H 5.591406 6.853677 2.959016 9.579970 6.576257 47 H 6.617915 7.836973 3.472764 10.541403 7.685210 48 H 6.028819 6.809966 4.157436 11.270755 6.880026 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741675 2.544877 1.562854 0.000000 15 C 5.811229 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953172 2.505721 1.501887 2.481021 17 C 7.162907 4.732669 4.781259 3.914684 4.691802 18 C 6.620005 4.331809 4.226515 3.661933 4.345186 19 C 10.281988 8.883463 8.850534 8.888887 9.227830 20 C 7.321852 5.299509 5.225500 4.916065 5.463557 21 C 8.296085 6.323467 6.462054 6.129624 6.763635 22 C 9.167537 7.399502 7.522738 7.323846 7.871839 23 C 9.170485 7.597956 7.554992 7.514544 7.902723 24 C 8.299176 6.772814 6.532827 6.569518 6.830932 25 C 7.332752 5.582682 5.284207 5.209737 5.523343 26 C 3.187050 2.502834 1.520207 2.534758 3.001354 27 C 3.557963 3.558816 2.529397 3.631768 3.688095 28 C 4.185642 4.691621 3.804264 4.784178 4.697605 29 C 4.493844 5.048853 4.347037 5.135732 5.138072 30 C 4.199799 4.366738 3.844403 4.425715 4.666132 31 C 3.551197 3.092113 2.557070 3.118738 3.625005 32 H 3.131285 4.454136 5.157495 6.596031 7.552773 33 H 1.080664 2.847509 3.526876 4.801230 5.821446 34 H 4.365938 2.663781 1.921354 2.471825 3.048571 35 H 4.862588 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685947 5.840076 4.953262 5.697626 37 H 8.535399 6.468708 6.753630 6.299214 7.052407 38 H 9.998904 8.254143 8.482643 8.257797 8.857622 39 H 8.556037 7.242465 6.880326 7.045017 7.164374 40 H 6.799365 5.117476 4.578740 4.582174 4.735843 41 H 3.864714 3.802705 2.723001 3.875158 3.838154 42 H 5.317824 6.094003 5.431360 6.189483 6.109391 43 H 4.862900 5.049458 4.694525 5.099561 5.379517 44 H 2.727592 1.090503 2.193517 2.810898 4.225619 45 H 3.309839 1.091113 2.181691 2.753365 4.188323 46 H 5.988890 4.210985 2.772474 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233565 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942886 3.760031 2.451170 2.424745 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850543 6.217379 5.715528 10.201820 6.704984 27 C 4.868739 7.214201 6.515733 10.418635 7.308208 28 C 6.129055 8.515474 7.875037 11.750645 8.692783 29 C 6.577140 8.977077 8.523888 12.808932 9.494789 30 C 5.864822 8.201988 7.933822 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713077 32 H 6.759469 7.928171 7.032801 8.803419 7.107647 33 H 5.676760 7.563836 7.156549 11.194101 8.009234 34 H 2.412189 4.131128 3.107944 7.020672 3.706121 35 H 2.121059 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153017 41 H 4.889135 7.110088 6.236018 9.646335 6.839396 42 H 7.644926 10.048593 9.603846 13.824028 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.358999 5.079780 4.953019 9.799766 6.063344 45 H 2.559328 3.872748 3.486413 8.044741 4.415804 46 H 2.756281 4.797669 4.168666 8.517690 5.050028 47 H 2.702896 4.532622 4.420899 9.432838 5.596719 48 H 3.435155 5.726815 5.396809 10.189073 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967893 8.999529 8.949005 7.849212 6.649383 27 C 8.626742 9.520296 9.268236 8.057028 6.988825 28 C 10.013039 10.904587 10.627079 9.395070 8.353976 29 C 10.780091 11.772778 11.621964 10.443723 9.319231 30 C 10.267464 11.363526 11.376712 10.291142 9.073509 31 C 8.911927 10.034650 10.110673 9.076479 7.823896 32 H 7.867486 8.299749 8.023378 7.273125 6.785140 33 H 9.013162 9.971217 10.031258 9.140880 8.092040 34 H 5.029537 5.920317 5.767781 4.661051 3.470597 35 H 6.797984 8.064120 8.383643 7.524491 6.151324 36 H 2.940050 4.261548 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173970 8.951191 8.567422 7.305159 6.340686 42 H 11.858650 12.838872 12.658545 11.460488 10.359556 43 H 11.003393 12.152336 12.248317 11.207787 9.956580 44 H 7.008908 8.164287 8.484997 7.726826 6.498054 45 H 5.334539 6.432041 6.740161 6.042629 4.862021 46 H 6.414540 7.393461 7.255446 6.088999 4.861686 47 H 6.811013 7.960330 8.092217 7.109949 5.798131 48 H 7.817979 8.910327 8.888744 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506537 5.411256 6.186139 6.971259 7.045947 33 H 3.029884 3.510043 3.877432 3.859456 3.416729 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048136 5.009177 5.062402 4.102055 36 H 7.271801 8.289873 9.586884 10.019059 9.199673 37 H 8.272330 9.073234 10.446632 11.099616 10.462029 38 H 9.975149 10.539343 11.924629 12.764106 12.310561 39 H 8.075046 8.096454 9.378547 10.519670 10.509923 40 H 5.840156 6.067109 7.410092 8.421883 8.264979 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960764 4.031274 45 H 3.453178 4.465034 5.683898 6.108659 5.413908 46 H 3.330013 3.685453 4.785988 5.491123 5.257611 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207649 3.966906 4.283435 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362686 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986970 4.937428 0.000000 35 H 2.822265 7.099924 4.713163 3.478064 0.000000 36 H 7.829451 8.733376 8.487913 5.171037 5.219397 37 H 9.082587 8.327756 9.187037 5.558405 6.815497 38 H 10.966886 9.048691 10.807336 6.942571 8.936775 39 H 9.374138 7.326264 9.422385 4.961475 8.060637 40 H 7.073685 6.437676 7.516841 2.702918 5.604246 41 H 3.371253 5.057019 4.095702 3.176297 4.531470 42 H 3.392062 7.728187 4.621489 6.934235 6.071579 43 H 2.137780 7.850308 3.939592 6.552772 4.572899 44 H 2.797609 5.163372 2.683806 3.641946 2.564586 45 H 4.096523 4.613899 3.792834 2.552914 3.055817 46 H 4.260036 7.310674 6.159200 2.615241 3.063802 47 H 4.433247 8.530170 6.745738 3.861945 2.517265 48 H 3.079504 7.764839 5.621633 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726945 2.462488 0.000000 39 H 6.304241 4.963953 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731765 9.991249 7.242777 5.377115 42 H 11.087192 12.184139 13.834686 11.494194 9.442579 43 H 9.715105 11.114765 13.068674 11.478333 9.188119 44 H 5.965661 7.011481 8.965225 8.253493 6.074763 45 H 4.771482 5.428508 7.244074 6.627498 4.575425 46 H 5.813912 6.860716 8.424549 6.308436 3.967553 47 H 5.432656 7.011764 8.900364 7.515213 5.116883 48 H 6.732059 8.111575 9.907312 8.017851 5.634456 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957391 4.510143 0.000000 45 H 4.539570 7.164289 6.067820 1.773145 0.000000 46 H 3.523811 6.455019 6.092632 4.758719 4.400694 47 H 4.916956 6.925604 6.014276 4.911070 4.845063 48 H 3.563135 5.188300 4.585997 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573577032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029504186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000003 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2255 856. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000213 -0.000003012 -0.000001896 2 9 -0.000000529 -0.000001613 -0.000000898 3 9 0.000002067 0.000002624 0.000001318 4 8 0.000000649 0.000000700 0.000000442 5 7 -0.000002064 0.000000541 0.000000832 6 7 -0.000002338 0.000001530 0.000001235 7 7 -0.000002710 0.000002076 0.000001966 8 7 0.000000466 -0.000000864 -0.000000674 9 7 0.000000130 0.000002008 0.000001236 10 6 -0.000002674 0.000002386 0.000001901 11 6 -0.000002423 0.000001193 0.000001129 12 6 -0.000001393 -0.000000346 0.000000031 13 6 0.000000106 -0.000000157 -0.000000125 14 6 0.000000734 -0.000001278 -0.000000960 15 6 0.000002320 -0.000001220 -0.000001164 16 6 0.000000393 -0.000001614 -0.000001077 17 6 -0.000000366 -0.000002556 -0.000001513 18 6 0.000000002 -0.000001367 -0.000000935 19 6 0.000000091 0.000001433 0.000000894 20 6 0.000000042 -0.000000683 -0.000000421 21 6 -0.000000679 -0.000001057 -0.000000502 22 6 -0.000000701 -0.000000340 -0.000000117 23 6 0.000000129 0.000000710 0.000000394 24 6 0.000000815 0.000001101 0.000000593 25 6 0.000000781 0.000000426 0.000000142 26 6 0.000000484 0.000000181 0.000000015 27 6 0.000001129 0.000001255 0.000000626 28 6 0.000001569 0.000001538 0.000000683 29 6 0.000001076 0.000000851 0.000000362 30 6 0.000000411 -0.000000238 -0.000000235 31 6 0.000000226 -0.000000545 -0.000000359 32 1 -0.000003023 0.000003049 0.000002469 33 1 -0.000002347 0.000000694 0.000000792 34 1 0.000000567 0.000000478 0.000000166 35 1 0.000000346 -0.000001993 -0.000001318 36 1 -0.000000708 -0.000003125 -0.000001879 37 1 -0.000001294 -0.000001866 -0.000000960 38 1 -0.000001225 -0.000000656 -0.000000198 39 1 0.000001379 0.000001946 0.000000992 40 1 0.000001337 0.000000709 0.000000216 41 1 0.000001464 0.000001833 0.000000905 42 1 0.000001368 0.000001123 0.000000462 43 1 0.000000161 -0.000000839 -0.000000564 44 1 -0.000001827 -0.000000999 -0.000000359 45 1 -0.000001731 -0.000000675 -0.000000114 46 1 0.000002689 -0.000000435 -0.000000757 47 1 0.000002723 -0.000001933 -0.000001704 48 1 0.000002594 -0.000000974 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000024 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 61 DE= -5.00D-12 DEPred=-6.37D-12 R= 7.86D-01 Trust test= 7.86D-01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00216 0.00289 0.00320 0.00443 0.00730 Eigenvalues --- 0.00869 0.00964 0.01494 0.01591 0.01656 Eigenvalues --- 0.01810 0.01901 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02286 0.02289 0.02437 Eigenvalues --- 0.02489 0.02568 0.03052 0.03389 0.04682 Eigenvalues --- 0.04791 0.04891 0.05256 0.05499 0.05557 Eigenvalues --- 0.05636 0.06055 0.06188 0.06740 0.07260 Eigenvalues --- 0.07328 0.08462 0.08492 0.09365 0.12736 Eigenvalues --- 0.15174 0.15759 0.15775 0.15915 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16025 0.16110 0.16162 0.16954 0.18548 Eigenvalues --- 0.19296 0.20674 0.21340 0.22017 0.22182 Eigenvalues --- 0.22632 0.22964 0.23411 0.23691 0.23975 Eigenvalues --- 0.24299 0.24730 0.24957 0.24984 0.25041 Eigenvalues --- 0.25204 0.25481 0.25818 0.25993 0.27175 Eigenvalues --- 0.27876 0.29064 0.29661 0.30198 0.30522 Eigenvalues --- 0.31945 0.33578 0.34394 0.34456 0.34591 Eigenvalues --- 0.34605 0.34806 0.34886 0.34969 0.35296 Eigenvalues --- 0.35363 0.35390 0.35415 0.35431 0.35455 Eigenvalues --- 0.35658 0.35916 0.36005 0.36595 0.37168 Eigenvalues --- 0.40914 0.41408 0.42168 0.42306 0.42798 Eigenvalues --- 0.42997 0.43797 0.45376 0.46314 0.46500 Eigenvalues --- 0.46784 0.47018 0.47183 0.47333 0.47775 Eigenvalues --- 0.48015 0.48309 0.49501 0.51770 0.52469 Eigenvalues --- 0.52723 0.54178 0.54660 0.56105 0.59487 Eigenvalues --- 0.64095 0.67621 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.10943612D-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= 2.16481122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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D103 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.008039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984554 6.706573 2 9 0 -2.013903 10.796826 2.824171 3 9 0 2.464212 9.475793 0.054677 4 8 0 1.049262 8.394192 4.507852 5 7 0 1.082886 11.160495 5.095214 6 7 0 2.109122 10.876165 5.923589 7 7 0 2.699905 12.491234 4.453091 8 7 0 -0.529463 7.361486 6.476717 9 7 0 3.814899 4.263610 11.912352 10 6 0 3.051024 11.701013 5.500409 11 6 0 1.453074 12.115824 4.224254 12 6 0 -0.144420 10.404217 5.144750 13 6 0 -0.083994 9.167702 4.205084 14 6 0 -1.387623 8.322163 4.372803 15 6 0 -1.376701 7.099895 3.447589 16 6 0 -1.519713 7.874381 5.800286 17 6 0 -2.201392 7.296830 8.062142 18 6 0 -0.888187 7.035688 7.764749 19 6 0 3.015964 4.735905 11.210894 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089884 6.417058 10.052481 22 6 0 0.857216 5.852478 10.892011 23 6 0 2.034411 5.315569 10.349294 24 6 0 2.251700 5.350593 8.964499 25 6 0 1.295014 5.914484 8.134173 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323244 2.033704 28 6 0 1.350978 9.800101 0.739056 29 6 0 0.394709 10.599312 0.128557 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893632 10.448152 2.145099 32 1 0 4.024542 11.737357 5.970468 33 1 0 0.791198 12.502599 3.462573 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242407 8.956950 4.125578 36 1 0 -2.739530 7.104575 8.979822 37 1 0 -0.985658 6.851655 10.484769 38 1 0 0.697438 5.832011 11.965094 39 1 0 3.163591 4.934109 8.548902 40 1 0 1.454384 5.936721 7.061481 41 1 0 1.972790 8.705780 2.481424 42 1 0 0.543986 10.955177 -0.885126 43 1 0 -1.529222 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874431 45 1 0 -0.276067 10.079116 6.177951 46 1 0 -0.498538 6.482911 3.651309 47 1 0 -2.273884 6.495026 3.601592 48 1 0 -1.346518 7.412874 2.400682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857460 5.491202 2.828172 0.000000 6 N 5.918656 5.158684 6.044109 3.047590 1.349151 7 N 7.604255 5.267294 5.338023 4.417395 2.190420 8 N 2.553787 5.229361 7.394254 2.726771 4.352091 9 N 9.344814 12.619544 13.022890 8.918356 10.074934 10 C 7.199026 5.799422 5.912018 3.990900 2.080843 11 C 6.558819 3.964836 5.037612 3.754202 1.344717 12 C 4.052415 3.005694 5.794461 2.422956 1.442461 13 C 4.016653 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831634 15 C 3.744829 3.802890 5.648837 2.946974 5.025207 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302497 9.520255 4.940033 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293919 19 C 8.184068 11.505279 12.133926 7.885541 9.078198 20 C 3.979944 7.583907 9.423986 4.683236 5.988807 21 C 4.700435 8.667911 10.762684 5.995800 6.960609 22 C 6.075046 9.888374 11.539439 6.874204 7.863131 23 C 6.759568 10.151872 11.111766 6.676143 7.916686 24 C 6.290302 9.249889 9.820762 5.529110 7.077602 25 C 4.973004 7.936140 8.906638 4.399949 6.066374 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423560 3.626400 2.351194 2.647352 3.572532 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848567 3.620325 2.355970 4.946637 5.045413 30 C 6.926740 2.346904 3.614158 4.797022 4.627960 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994047 6.873616 6.522721 4.708322 3.122848 33 H 6.728633 3.344520 4.855335 4.247142 2.133505 34 H 4.076664 4.769138 5.747012 0.978883 3.237576 35 H 2.859033 2.265175 6.244494 3.361237 4.105287 36 H 2.451017 7.214658 10.599992 6.001380 6.793492 37 H 4.426876 8.677928 11.294890 6.499527 7.203630 38 H 6.776609 10.749755 12.580011 7.892971 8.702675 39 H 7.115645 9.692804 9.657530 5.724740 7.417895 40 H 4.911216 7.321505 7.914549 3.567115 5.593928 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887388 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108323 2.313096 6.128539 3.364951 2.072361 45 H 3.472943 3.844870 6.735549 2.717480 2.046572 46 H 4.221827 4.646542 5.538141 2.604294 5.144469 47 H 3.518546 4.379207 6.626850 3.933375 5.938469 48 H 4.646104 3.475037 4.927580 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429566 6.390477 0.000000 9 N 9.082998 11.161433 7.616853 0.000000 10 C 1.321603 1.358164 5.710040 9.849440 0.000000 11 C 2.203381 1.322076 5.622079 11.240210 2.086644 12 C 2.430592 3.595027 3.343741 9.959101 3.466849 13 C 3.268312 4.342519 2.936184 9.932445 4.233659 14 C 4.599466 5.839134 2.466940 10.019126 5.691196 15 C 5.704538 6.833468 3.156241 10.327122 6.707392 16 C 4.711089 6.398081 1.304306 8.879927 5.968641 17 C 5.997131 8.001862 2.305017 7.760174 7.317594 18 C 5.207974 7.321507 1.376173 6.856096 6.512286 19 C 8.153573 10.291401 6.471179 1.163359 9.006864 20 C 5.575659 7.805373 2.454857 5.389449 6.798385 21 C 6.462741 8.719617 3.724414 4.831541 7.648977 22 C 7.175648 9.430179 4.867731 3.509057 8.251516 23 C 7.107228 9.311190 5.075045 2.592278 8.082022 24 C 6.308678 8.458277 4.238822 3.509268 7.277820 25 C 5.492516 7.666663 2.858267 4.832168 6.595771 26 C 3.956541 4.229989 4.394267 11.252932 4.540622 27 C 4.285105 4.257642 5.156892 11.401961 4.591683 28 C 5.349025 4.780780 6.511809 12.710869 5.401306 29 C 6.049649 5.253084 7.185871 13.809296 6.093156 30 C 5.821941 5.226272 6.663020 13.695083 6.053960 31 C 4.845277 4.734398 5.331327 12.482711 5.328046 32 H 2.100639 2.150680 6.335890 9.550227 1.081672 33 H 3.230915 2.150446 6.104118 12.182876 3.146765 34 H 3.244089 4.993172 1.871395 8.084035 4.359043 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861113 8.893528 3.349020 7.722134 8.170928 37 H 6.824860 9.042642 4.066021 5.637492 8.040828 38 H 7.996007 10.236469 5.828109 3.490162 9.043046 39 H 6.581201 8.608183 4.881061 3.490927 7.422733 40 H 5.110929 7.163565 2.511484 5.648211 6.181688 41 H 4.071567 4.329646 4.902118 10.586248 4.387286 42 H 6.986737 5.958525 8.262181 14.807140 6.900476 43 H 6.627072 5.915897 7.425731 14.613900 6.837945 44 H 3.262780 3.967375 4.052497 10.891575 4.125059 45 H 2.527670 4.201174 2.745721 9.134521 3.762864 46 H 5.591407 6.853674 2.959016 9.579972 6.576257 47 H 6.617915 7.836973 3.472766 10.541406 7.685210 48 H 6.028823 6.809968 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741676 2.544877 1.562854 0.000000 15 C 5.811229 3.913746 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732669 4.781259 3.914684 4.691802 18 C 6.619999 4.331809 4.226514 3.661933 4.345186 19 C 10.281973 8.883462 8.850533 8.888887 9.227831 20 C 7.321843 5.299508 5.225500 4.916065 5.463558 21 C 8.296076 6.323467 6.462053 6.129625 6.763636 22 C 9.167526 7.399501 7.522738 7.323846 7.871840 23 C 9.170471 7.597955 7.554991 7.514544 7.902724 24 C 8.299161 6.772812 6.532826 6.569519 6.830933 25 C 7.332739 5.582680 5.284205 5.209738 5.523344 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557960 3.558817 2.529397 3.631767 3.688095 28 C 4.185642 4.691621 3.804264 4.784177 4.697605 29 C 4.493849 5.048852 4.347037 5.135731 5.138072 30 C 4.199807 4.366737 3.844403 4.425715 4.666132 31 C 3.551204 3.092112 2.557070 3.118737 3.625005 32 H 3.131285 4.454135 5.157497 6.596030 7.552774 33 H 1.080664 2.847510 3.526872 4.801231 5.821445 34 H 4.365928 2.663780 1.921354 2.471825 3.048573 35 H 4.862592 2.744966 2.170135 1.093037 2.158187 36 H 8.081211 5.685948 5.840076 4.953262 5.697625 37 H 8.535393 6.468708 6.753630 6.299214 7.052407 38 H 9.998894 8.254143 8.482642 8.257797 8.857622 39 H 8.556020 7.242463 6.880325 7.045017 7.164376 40 H 6.799351 5.117475 4.578738 4.582175 4.735845 41 H 3.864707 3.802706 2.723001 3.875158 3.838154 42 H 5.317830 6.094003 5.431359 6.189482 6.109391 43 H 4.862911 5.049457 4.694525 5.099560 5.379517 44 H 2.727594 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181691 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201819 6.704984 27 C 4.868739 7.214201 6.515733 10.418634 7.308208 28 C 6.129055 8.515474 7.875036 11.750645 8.692783 29 C 6.577140 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201987 7.933821 12.641436 9.044798 31 C 4.514053 6.830261 6.574603 11.406286 7.713077 32 H 6.759461 7.928155 7.032783 8.803387 7.107624 33 H 5.676761 7.563839 7.156547 11.194088 8.009228 34 H 2.412189 4.131127 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646335 6.839396 42 H 7.644926 10.048593 9.603846 13.824027 10.567393 43 H 6.510146 8.765874 8.639110 13.541959 9.826087 44 H 3.359004 5.079787 4.953024 9.799768 6.063349 45 H 2.559325 3.872746 3.486412 8.044743 4.415804 46 H 2.756281 4.797669 4.168666 8.517692 5.050028 47 H 2.702896 4.532621 4.420899 9.432841 5.596720 48 H 3.435155 5.726814 5.396809 10.189074 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967892 8.999529 8.949004 7.849211 6.649382 27 C 8.626742 9.520296 9.268235 8.057027 6.988824 28 C 10.013039 10.904587 10.627078 9.395069 8.353975 29 C 10.780090 11.772777 11.621963 10.443722 9.319230 30 C 10.267464 11.363525 11.376710 10.291141 9.073508 31 C 8.911926 10.034648 10.110671 9.076477 7.823895 32 H 7.867460 8.299719 8.023347 7.273097 6.785115 33 H 9.013158 9.971210 10.031247 9.140867 8.092029 34 H 5.029536 5.920315 5.767779 4.661050 3.470595 35 H 6.797984 8.064120 8.383643 7.524491 6.151323 36 H 2.940050 4.261549 5.278874 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173970 8.951191 8.567422 7.305158 6.340685 42 H 11.858650 12.838871 12.658544 11.460487 10.359555 43 H 11.003392 12.152334 12.248316 11.207786 9.956579 44 H 7.008912 8.164291 8.484999 7.726828 6.498056 45 H 5.334540 6.432042 6.740162 6.042631 4.862022 46 H 6.414541 7.393462 7.255448 6.089001 4.861687 47 H 6.811014 7.960331 8.092219 7.109952 5.798134 48 H 7.817979 8.910328 8.888746 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411272 6.186160 6.971281 7.045965 33 H 3.029879 3.510031 3.877421 3.859451 3.416732 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048136 5.009177 5.062402 4.102054 36 H 7.271801 8.289872 9.586884 10.019058 9.199673 37 H 8.272330 9.073235 10.446632 11.099616 10.462029 38 H 9.975149 10.539343 11.924629 12.764106 12.310560 39 H 8.075045 8.096453 9.378546 10.519669 10.509922 40 H 5.840155 6.067108 7.410091 8.421882 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739664 3.977910 4.908327 4.960758 4.031269 45 H 3.453177 4.465035 5.683899 6.108659 5.413905 46 H 3.330014 3.685454 4.785988 5.491123 5.257611 47 H 4.009169 4.748930 5.679548 6.002376 5.433431 48 H 2.665079 3.207649 3.966906 4.283434 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362699 0.000000 33 H 2.965660 4.162889 0.000000 34 H 4.428251 4.986961 4.937418 0.000000 35 H 2.822265 7.099925 4.713169 3.478064 0.000000 36 H 7.829450 8.733358 8.487917 5.171036 5.219397 37 H 9.082586 8.327731 9.187036 5.558404 6.815497 38 H 10.966885 9.048661 10.807331 6.942569 8.936774 39 H 9.374136 7.326236 9.422369 4.961474 8.060637 40 H 7.073684 6.437655 7.516828 2.702917 5.604246 41 H 3.371253 5.057032 4.095686 3.176299 4.531470 42 H 3.392062 7.728211 4.621484 6.934236 6.071578 43 H 2.137780 7.850326 3.939600 6.552772 4.572899 44 H 2.797604 5.163371 2.683810 3.641947 2.564589 45 H 4.096520 4.613898 3.792836 2.552916 3.055812 46 H 4.260037 7.310675 6.159196 2.615244 3.063802 47 H 4.433247 8.530169 6.745739 3.861947 2.517265 48 H 3.079504 7.764845 5.621632 3.716993 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726945 2.462488 0.000000 39 H 6.304241 4.963953 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731766 9.991249 7.242776 5.377114 42 H 11.087192 12.184138 13.834685 11.494193 9.442578 43 H 9.715104 11.114764 13.068672 11.478332 9.188118 44 H 5.965668 7.011487 8.965229 8.253493 6.074764 45 H 4.771480 5.428508 7.244075 6.627500 4.575426 46 H 5.813911 6.860716 8.424550 6.308438 3.967555 47 H 5.432655 7.011764 8.900366 7.515217 5.116886 48 H 6.732058 8.111575 9.907313 8.017853 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465945 5.957385 4.510138 0.000000 45 H 4.539573 7.164289 6.067816 1.773145 0.000000 46 H 3.523811 6.455019 6.092632 4.758722 4.400694 47 H 4.916956 6.925603 6.014275 4.911073 4.845060 48 H 3.563135 5.188300 4.585997 4.420076 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8575298110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8031225322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000001 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3532 3320. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2597. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1104 584. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 -0.000003011 -0.000001874 2 9 -0.000000490 -0.000001602 -0.000000995 3 9 0.000002137 0.000002613 0.000001274 4 8 0.000000576 0.000000775 0.000000314 5 7 -0.000002017 0.000000449 0.000001143 6 7 -0.000002454 0.000001488 0.000001020 7 7 -0.000002456 0.000002245 0.000002088 8 7 0.000000351 -0.000000880 -0.000000653 9 7 0.000000073 0.000002031 0.000001201 10 6 -0.000002750 0.000002386 0.000001774 11 6 -0.000002573 0.000000975 0.000001169 12 6 -0.000001309 -0.000000227 0.000000049 13 6 0.000000129 -0.000000108 -0.000000159 14 6 0.000000761 -0.000001316 -0.000000949 15 6 0.000002298 -0.000001141 -0.000001129 16 6 0.000000456 -0.000001686 -0.000001059 17 6 -0.000000366 -0.000002546 -0.000001532 18 6 0.000000038 -0.000001363 -0.000000925 19 6 0.000000352 0.000001293 0.000001086 20 6 0.000000040 -0.000000667 -0.000000403 21 6 -0.000000714 -0.000001015 -0.000000588 22 6 -0.000000763 -0.000000313 -0.000000073 23 6 0.000000006 0.000000759 0.000000375 24 6 0.000000811 0.000001112 0.000000444 25 6 0.000000733 0.000000432 0.000000112 26 6 0.000000545 0.000000139 0.000000002 27 6 0.000001126 0.000001245 0.000000643 28 6 0.000001490 0.000001534 0.000000761 29 6 0.000001108 0.000000869 0.000000303 30 6 0.000000412 -0.000000225 -0.000000188 31 6 0.000000130 -0.000000572 -0.000000355 32 1 -0.000003030 0.000003059 0.000002452 33 1 -0.000002372 0.000000754 0.000000750 34 1 0.000000552 0.000000441 0.000000187 35 1 0.000000364 -0.000002005 -0.000001333 36 1 -0.000000692 -0.000003134 -0.000001869 37 1 -0.000001279 -0.000001868 -0.000000963 38 1 -0.000001208 -0.000000662 -0.000000175 39 1 0.000001398 0.000001929 0.000001008 40 1 0.000001330 0.000000711 0.000000234 41 1 0.000001459 0.000001834 0.000000906 42 1 0.000001367 0.000001122 0.000000461 43 1 0.000000149 -0.000000837 -0.000000566 44 1 -0.000001823 -0.000001068 -0.000000309 45 1 -0.000001700 -0.000000590 -0.000000124 46 1 0.000002717 -0.000000439 -0.000000750 47 1 0.000002728 -0.000001944 -0.000001712 48 1 0.000002599 -0.000000973 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000049 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 62 DE= 1.27D-11 DEPred=-1.01D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00235 0.00294 0.00326 0.00457 0.00720 Eigenvalues --- 0.00878 0.00962 0.01484 0.01590 0.01655 Eigenvalues --- 0.01810 0.01903 0.02047 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02286 0.02288 0.02432 Eigenvalues --- 0.02490 0.02587 0.03055 0.03389 0.04684 Eigenvalues --- 0.04784 0.04897 0.05254 0.05486 0.05553 Eigenvalues --- 0.05636 0.06045 0.06169 0.06735 0.07256 Eigenvalues --- 0.07318 0.08489 0.08498 0.09357 0.12740 Eigenvalues --- 0.15133 0.15697 0.15774 0.15914 0.15987 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16025 0.16105 0.16159 0.16970 0.18537 Eigenvalues --- 0.19142 0.20648 0.21312 0.22007 0.22143 Eigenvalues --- 0.22600 0.22961 0.23417 0.23681 0.23989 Eigenvalues --- 0.24309 0.24726 0.24953 0.24993 0.25041 Eigenvalues --- 0.25186 0.25471 0.25822 0.25992 0.27215 Eigenvalues --- 0.27946 0.29085 0.29660 0.30194 0.30519 Eigenvalues --- 0.31880 0.33580 0.34367 0.34452 0.34565 Eigenvalues --- 0.34597 0.34815 0.34882 0.34967 0.35294 Eigenvalues --- 0.35363 0.35389 0.35407 0.35430 0.35455 Eigenvalues --- 0.35658 0.35916 0.36013 0.36607 0.37146 Eigenvalues --- 0.40988 0.41381 0.42090 0.42307 0.42734 Eigenvalues --- 0.43107 0.43789 0.45377 0.46153 0.46519 Eigenvalues --- 0.46764 0.46946 0.47186 0.47314 0.47773 Eigenvalues --- 0.48010 0.48306 0.49496 0.51497 0.52226 Eigenvalues --- 0.52989 0.54071 0.54524 0.56090 0.59339 Eigenvalues --- 0.64098 0.67694 1.25929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.19845314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35221170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 -0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 -0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89454 0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A59 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 -0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10987 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 3.13983 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3.13077 0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.866384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796823 2.824170 3 9 0 2.464222 9.475801 0.054684 4 8 0 1.049263 8.394189 4.507853 5 7 0 1.082883 11.160498 5.095210 6 7 0 2.109132 10.876166 5.923566 7 7 0 2.699883 12.491257 4.453081 8 7 0 -0.529463 7.361480 6.476717 9 7 0 3.814893 4.263599 11.912354 10 6 0 3.051022 11.701025 5.500384 11 6 0 1.453052 12.115840 4.224257 12 6 0 -0.144419 10.404212 5.144753 13 6 0 -0.083992 9.167699 4.205086 14 6 0 -1.387621 8.322160 4.372803 15 6 0 -1.376696 7.099891 3.447589 16 6 0 -1.519712 7.874378 5.800286 17 6 0 -2.201391 7.296836 8.062144 18 6 0 -0.888187 7.035688 7.764750 19 6 0 3.015959 4.735896 11.210896 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089880 6.417069 10.052483 22 6 0 0.857220 5.852486 10.892013 23 6 0 2.034407 5.315562 10.349296 24 6 0 2.251690 5.350573 8.964499 25 6 0 1.295006 5.914466 8.134173 26 6 0 0.063131 9.644427 2.769079 27 6 0 1.203943 9.323247 2.033708 28 6 0 1.350986 9.800106 0.739062 29 6 0 0.394716 10.599316 0.128562 30 6 0 -0.748828 10.926076 0.851649 31 6 0 -0.893629 10.448151 2.145100 32 1 0 4.024547 11.737370 5.970429 33 1 0 0.791162 12.502621 3.462589 34 1 0 0.849607 7.941599 5.352549 35 1 0 -2.242405 8.956946 4.125577 36 1 0 -2.739527 7.104584 8.979826 37 1 0 -0.985647 6.851678 10.484772 38 1 0 0.697447 5.832031 11.965097 39 1 0 3.163575 4.934077 8.548901 40 1 0 1.454370 5.936693 7.061479 41 1 0 1.972795 8.705783 2.481429 42 1 0 0.543995 10.955182 -0.885121 43 1 0 -1.529216 11.547653 0.425441 44 1 0 -0.975084 11.056993 4.874441 45 1 0 -0.276057 10.079110 6.177955 46 1 0 -0.498533 6.482907 3.651311 47 1 0 -2.273879 6.495022 3.601590 48 1 0 -1.346510 7.412870 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796113 0.000000 5 N 5.414365 3.857454 5.491193 2.828177 0.000000 6 N 5.918663 5.158677 6.044079 3.047585 1.349150 7 N 7.604251 5.267279 5.338015 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352098 9 N 9.344814 12.619546 13.022891 8.918358 10.074947 10 C 7.199031 5.799410 5.911988 3.990905 2.080843 11 C 6.558809 3.964822 5.037619 3.754219 1.344717 12 C 4.052408 3.005697 5.794459 2.422956 1.442460 13 C 4.016650 2.878458 4.879974 1.405081 2.474907 14 C 2.854010 2.985707 5.900316 2.441686 3.831635 15 C 3.744834 3.802891 5.648840 2.946972 5.025207 16 C 1.735255 4.200258 7.172742 2.922365 4.250790 17 C 1.714922 6.302494 9.520255 4.940033 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293923 19 C 8.184068 11.505281 12.133926 7.885543 9.078211 20 C 3.979944 7.583907 9.423986 4.683237 5.988815 21 C 4.700435 8.667907 10.762679 5.995797 6.960608 22 C 6.075046 9.888372 11.539435 6.874201 7.863132 23 C 6.759568 10.151873 11.111766 6.676144 7.916697 24 C 6.290302 9.249894 9.820767 5.529116 7.077623 25 C 4.973004 7.936145 8.906644 4.399955 6.066395 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626400 2.351194 2.647351 3.572526 28 C 7.602523 4.082106 1.346418 4.033786 4.571496 29 C 7.848566 3.620325 2.355971 4.946636 5.045403 30 C 6.926738 2.346904 3.614158 4.797021 4.627951 31 C 5.594079 1.355625 4.073139 3.684588 3.621765 32 H 7.994056 6.873604 6.522679 4.708322 3.122847 33 H 6.728615 3.344504 4.855366 4.247164 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237585 35 H 2.859032 2.265175 6.244495 3.361237 4.105286 36 H 2.451018 7.214655 10.599992 6.001379 6.793489 37 H 4.426876 8.677919 11.294881 6.499520 7.203619 38 H 6.776609 10.749749 12.580004 7.892967 8.702671 39 H 7.115644 9.692812 9.657540 5.724750 7.417924 40 H 4.911215 7.321513 7.914560 3.567128 5.593957 41 H 6.561618 4.514828 2.592975 2.248643 3.694512 42 H 8.887388 4.508521 2.599822 5.991506 6.008071 43 H 7.368713 2.559799 4.514153 5.767060 5.364671 44 H 4.108306 2.313102 6.128544 3.364951 2.072361 45 H 3.472941 3.844878 6.735545 2.717476 2.046572 46 H 4.221832 4.646544 5.538145 2.604291 5.144470 47 H 3.518554 4.379208 6.626853 3.933373 5.938470 48 H 4.646109 3.475038 4.927583 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429580 6.390492 0.000000 9 N 9.083019 11.161468 7.616853 0.000000 10 C 1.321603 1.358164 5.710057 9.849475 0.000000 11 C 2.203381 1.322076 5.622089 11.240233 2.086644 12 C 2.430592 3.595027 3.343741 9.959101 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599466 5.839136 2.466940 10.019126 5.691197 15 C 5.704534 6.833472 3.156239 10.327119 6.707390 16 C 4.711097 6.398087 1.304306 8.879927 5.968650 17 C 5.997143 8.001865 2.305017 7.760174 7.317605 18 C 5.207989 7.321519 1.376173 6.856096 6.512303 19 C 8.153594 10.291433 6.471179 1.163359 9.006897 20 C 5.575676 7.805392 2.454857 5.389449 6.798408 21 C 6.462751 8.719625 3.724413 4.831542 7.648991 22 C 7.175661 9.430193 4.867730 3.509058 8.251536 23 C 7.107248 9.311219 5.075045 2.592278 8.082053 24 C 6.308706 8.458318 4.238823 3.509269 7.277861 25 C 5.492544 7.666700 2.858268 4.832168 6.595809 26 C 3.956525 4.229984 4.394268 11.252933 4.540607 27 C 4.285081 4.257639 5.156893 11.401962 4.591663 28 C 5.348998 4.780770 6.511810 12.710870 5.401278 29 C 6.049624 5.253066 7.185872 13.809297 6.093127 30 C 5.821921 5.226252 6.663021 13.695085 6.053936 31 C 4.845263 4.734383 5.331328 12.482712 5.328029 32 H 2.100639 2.150680 6.335909 9.550271 1.081672 33 H 3.230914 2.150446 6.104125 12.182896 3.146765 34 H 3.244094 4.993191 1.871396 8.084036 4.359055 35 H 5.084491 6.084803 3.317761 10.924846 6.118859 36 H 6.861125 8.893529 3.349020 7.722133 8.170939 37 H 6.824863 9.042637 4.066019 5.637493 8.040832 38 H 7.996015 10.236476 5.828108 3.490162 9.043060 39 H 6.581235 8.608236 4.881062 3.490927 7.422783 40 H 5.110963 7.163613 2.511486 5.648212 6.181734 41 H 4.071542 4.329651 4.902119 10.586249 4.387269 42 H 6.986710 5.958505 8.262183 14.807141 6.900445 43 H 6.627055 5.915873 7.425732 14.613902 6.837920 44 H 3.262783 3.967372 4.052491 10.891570 4.125059 45 H 2.527674 4.201175 2.745721 9.134515 3.762867 46 H 5.591402 6.853683 2.959013 9.579969 6.576257 47 H 6.617913 7.836976 3.472764 10.541403 7.685210 48 H 6.028813 6.809967 4.157434 11.270753 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741677 2.544878 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162901 4.732662 4.781256 3.914684 4.691805 18 C 6.620003 4.331805 4.226513 3.661933 4.345186 19 C 10.281993 8.883461 8.850534 8.888887 9.227829 20 C 7.321853 5.299505 5.225499 4.916065 5.463557 21 C 8.296075 6.323457 6.462048 6.129623 6.763636 22 C 9.167530 7.399492 7.522734 7.323845 7.871839 23 C 9.170489 7.597954 7.554991 7.514544 7.902722 24 C 8.299191 6.772818 6.532831 6.569519 6.830929 25 C 7.332766 5.582687 5.284211 5.209738 5.523340 26 C 3.187053 2.502834 1.520207 2.534758 3.001356 27 C 3.557968 3.558816 2.529397 3.631768 3.688098 28 C 4.185646 4.691620 3.804263 4.784179 4.697608 29 C 4.493845 5.048853 4.347037 5.135732 5.138075 30 C 4.199797 4.366738 3.844403 4.425716 4.666134 31 C 3.551195 3.092113 2.557070 3.118738 3.625007 32 H 3.131285 4.454135 5.157493 6.596031 7.552771 33 H 1.080664 2.847509 3.526882 4.801233 5.821453 34 H 4.365946 2.663781 1.921354 2.471825 3.048569 35 H 4.862588 2.744968 2.170135 1.093037 2.158187 36 H 8.081203 5.685940 5.840073 4.953262 5.697629 37 H 8.535380 6.468691 6.753621 6.299211 7.052409 38 H 9.998891 8.254131 8.482636 8.257795 8.857623 39 H 8.556060 7.242474 6.880333 7.045019 7.164370 40 H 6.799389 5.117489 4.578749 4.582177 4.735839 41 H 3.864721 3.802704 2.723000 3.875159 3.838156 42 H 5.317824 6.094003 5.431360 6.189484 6.109394 43 H 4.862897 5.049459 4.694525 5.099561 5.379519 44 H 2.727589 1.090503 2.193517 2.810897 4.225619 45 H 3.309838 1.091112 2.181691 2.753366 4.188323 46 H 5.988897 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532207 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201820 6.704983 27 C 4.868739 7.214200 6.515733 10.418635 7.308208 28 C 6.129056 8.515473 7.875036 11.750645 8.692783 29 C 6.577140 8.977075 8.523887 12.808932 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514053 6.830259 6.574603 11.406287 7.713076 32 H 6.759472 7.928172 7.032805 8.803430 7.107653 33 H 5.676760 7.563827 7.156547 11.194105 8.009234 34 H 2.412190 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824474 2.746875 2.727980 4.584391 2.163228 38 H 6.862352 5.077593 4.648219 2.673169 3.408995 39 H 6.175228 5.882383 4.631246 2.673440 3.409773 40 H 3.767014 4.026898 2.681408 4.593270 2.153017 41 H 4.889136 7.110088 6.236018 9.646335 6.839396 42 H 7.644927 10.048592 9.603846 13.824028 10.567394 43 H 6.510146 8.765872 8.639109 13.541960 9.826087 44 H 3.358995 5.079770 4.953013 9.799763 6.063339 45 H 2.559327 3.872742 3.486408 8.044737 4.415799 46 H 2.756281 4.797671 4.168666 8.517688 5.050027 47 H 2.702897 4.532627 4.420901 9.432838 5.596720 48 H 3.435155 5.726817 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949004 7.849216 6.649387 27 C 8.626737 9.520292 9.268236 8.057032 6.988830 28 C 10.013034 10.904583 10.627078 9.395075 8.353981 29 C 10.780086 11.772773 11.621964 10.443727 9.319235 30 C 10.267459 11.363522 11.376711 10.291145 9.073513 31 C 8.911922 10.034645 10.110672 9.076482 7.823900 32 H 7.867482 8.299747 8.023387 7.273146 6.785159 33 H 9.013151 9.971209 10.031261 9.140894 8.092053 34 H 5.029533 5.920313 5.767781 4.661055 3.470602 35 H 6.797982 8.064119 8.383643 7.524492 6.151325 36 H 2.940052 4.261549 5.278872 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951187 8.567422 7.305163 6.340691 42 H 11.858645 12.838867 12.658545 11.460492 10.359560 43 H 11.003387 12.152331 12.248317 11.207791 9.956584 44 H 7.008895 8.164276 8.484993 7.726829 6.498057 45 H 5.334527 6.432030 6.740157 6.042632 4.862024 46 H 6.414541 7.393461 7.255444 6.088996 4.861682 47 H 6.811017 7.960333 8.092217 7.109946 5.798128 48 H 7.817979 8.910327 8.888743 7.764264 6.488122 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506529 5.411244 6.186124 6.971245 7.045936 33 H 3.029894 3.510058 3.877446 3.859466 3.416734 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272321 9.073226 10.446624 11.099607 10.462020 38 H 9.975142 10.539336 11.924622 12.764099 12.310554 39 H 8.075054 8.096463 9.378556 10.519678 10.509931 40 H 5.840166 6.067120 7.410102 8.421892 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977914 4.908333 4.960765 4.031276 45 H 3.453177 4.465032 5.683896 6.108659 5.413908 46 H 3.330016 3.685457 4.785992 5.491127 5.257614 47 H 4.009170 4.748932 5.679551 6.002379 5.433434 48 H 2.665080 3.207651 3.966909 4.283438 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965660 4.162889 0.000000 34 H 4.428251 4.986972 4.937437 0.000000 35 H 2.822265 7.099924 4.713162 3.478064 0.000000 36 H 7.829448 8.733376 8.487901 5.171036 5.219397 37 H 9.082577 8.327743 9.187016 5.558398 6.815494 38 H 10.966879 9.048683 10.807322 6.942566 8.936773 39 H 9.374144 7.326294 9.422408 4.961482 8.060639 40 H 7.073693 6.437705 7.516865 2.702930 5.604248 41 H 3.371253 5.057007 4.095718 3.176297 4.531470 42 H 3.392062 7.728171 4.621497 6.934235 6.071579 43 H 2.137780 7.850298 3.939592 6.552772 4.572899 44 H 2.797611 5.163372 2.683802 3.641945 2.564586 45 H 4.096524 4.613901 3.792832 2.552914 3.055820 46 H 4.260039 7.310672 6.159211 2.615239 3.063802 47 H 4.433248 8.530169 6.745743 3.861944 2.517265 48 H 3.079506 7.764834 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963954 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731757 9.991243 7.242786 5.377126 42 H 11.087191 12.184130 13.834679 11.494202 9.442588 43 H 9.715102 11.114755 13.068666 11.478340 9.188126 44 H 5.965650 7.011462 8.965211 8.253500 6.074772 45 H 4.771474 5.428490 7.244060 6.627505 4.575436 46 H 5.813915 6.860718 8.424550 6.308431 3.967547 47 H 5.432662 7.011771 8.900370 7.515208 5.116875 48 H 6.732062 8.111575 9.907312 8.017848 5.634453 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957392 4.510146 0.000000 45 H 4.539567 7.164289 6.067821 1.773145 0.000000 46 H 3.523814 6.455023 6.092635 4.758719 4.400693 47 H 4.916957 6.925606 6.014277 4.911069 4.845063 48 H 3.563136 5.188303 4.586000 4.420076 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574673805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030600898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000007 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000212 -0.000003013 -0.000001880 2 9 -0.000000517 -0.000001601 -0.000000853 3 9 0.000002083 0.000002613 0.000001313 4 8 0.000000712 0.000000651 0.000000431 5 7 -0.000001920 0.000001071 0.000000432 6 7 -0.000002052 0.000001315 0.000001670 7 7 -0.000003307 0.000002033 0.000001659 8 7 0.000000504 -0.000000883 -0.000000616 9 7 0.000000192 0.000001970 0.000001290 10 6 -0.000002679 0.000002220 0.000002081 11 6 -0.000002312 0.000001328 0.000000981 12 6 -0.000001557 -0.000000497 -0.000000014 13 6 0.000000054 -0.000000234 -0.000000137 14 6 0.000000784 -0.000001286 -0.000000985 15 6 0.000002308 -0.000001168 -0.000001146 16 6 0.000000351 -0.000001591 -0.000001139 17 6 -0.000000317 -0.000002547 -0.000001561 18 6 0.000000011 -0.000001408 -0.000000798 19 6 -0.000000107 0.000001551 0.000000715 20 6 0.000000030 -0.000000671 -0.000000497 21 6 -0.000000635 -0.000001078 -0.000000511 22 6 -0.000000604 -0.000000392 -0.000000154 23 6 0.000000157 0.000000684 0.000000465 24 6 0.000000801 0.000001108 0.000000689 25 6 0.000000749 0.000000440 0.000000187 26 6 0.000000482 0.000000187 0.000000044 27 6 0.000001223 0.000001257 0.000000533 28 6 0.000001404 0.000001606 0.000000709 29 6 0.000001153 0.000000806 0.000000387 30 6 0.000000488 -0.000000252 -0.000000272 31 6 0.000000152 -0.000000540 -0.000000406 32 1 -0.000002971 0.000003056 0.000002510 33 1 -0.000002187 0.000000601 0.000000984 34 1 0.000000545 0.000000485 0.000000194 35 1 0.000000338 -0.000001968 -0.000001323 36 1 -0.000000718 -0.000003132 -0.000001882 37 1 -0.000001309 -0.000001872 -0.000000948 38 1 -0.000001235 -0.000000655 -0.000000237 39 1 0.000001366 0.000001961 0.000000984 40 1 0.000001348 0.000000710 0.000000202 41 1 0.000001451 0.000001839 0.000000907 42 1 0.000001351 0.000001115 0.000000494 43 1 0.000000154 -0.000000838 -0.000000557 44 1 -0.000001849 -0.000000970 -0.000000369 45 1 -0.000001722 -0.000000675 -0.000000054 46 1 0.000002704 -0.000000434 -0.000000750 47 1 0.000002721 -0.000001934 -0.000001702 48 1 0.000002596 -0.000000970 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000058 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 63 DE= -1.91D-11 DEPred=-4.87D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00224 0.00290 0.00323 0.00447 0.00721 Eigenvalues --- 0.00869 0.00964 0.01489 0.01591 0.01656 Eigenvalues --- 0.01810 0.01901 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02286 0.02291 0.02444 Eigenvalues --- 0.02489 0.02559 0.03053 0.03391 0.04683 Eigenvalues --- 0.04800 0.04892 0.05263 0.05501 0.05560 Eigenvalues --- 0.05636 0.06058 0.06222 0.06741 0.07264 Eigenvalues --- 0.07337 0.08465 0.08498 0.09364 0.12757 Eigenvalues --- 0.15232 0.15719 0.15779 0.15913 0.15986 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16026 0.16102 0.16161 0.16999 0.18546 Eigenvalues --- 0.19343 0.20630 0.21314 0.22019 0.22169 Eigenvalues --- 0.22669 0.22958 0.23393 0.23750 0.23969 Eigenvalues --- 0.24302 0.24734 0.24945 0.24981 0.25042 Eigenvalues --- 0.25207 0.25469 0.25820 0.25936 0.27216 Eigenvalues --- 0.27914 0.29133 0.29661 0.30197 0.30533 Eigenvalues --- 0.31888 0.33576 0.34402 0.34457 0.34595 Eigenvalues --- 0.34618 0.34816 0.34893 0.34970 0.35298 Eigenvalues --- 0.35363 0.35389 0.35428 0.35431 0.35455 Eigenvalues --- 0.35658 0.35918 0.36007 0.36614 0.37201 Eigenvalues --- 0.40881 0.41445 0.42192 0.42302 0.42852 Eigenvalues --- 0.43048 0.43828 0.45377 0.46306 0.46541 Eigenvalues --- 0.46794 0.47085 0.47184 0.47363 0.47776 Eigenvalues --- 0.48039 0.48354 0.49532 0.51596 0.52341 Eigenvalues --- 0.52829 0.54189 0.54867 0.56105 0.59569 Eigenvalues --- 0.63947 0.67524 1.25875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.83678619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24000061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.557814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706575 2 9 0 -2.013901 10.796826 2.824172 3 9 0 2.464212 9.475791 0.054676 4 8 0 1.049264 8.394193 4.507854 5 7 0 1.082886 11.160499 5.095210 6 7 0 2.109125 10.876173 5.923582 7 7 0 2.699898 12.491244 4.453083 8 7 0 -0.529461 7.361486 6.476719 9 7 0 3.814894 4.263600 11.912353 10 6 0 3.051023 11.701024 5.500400 11 6 0 1.453068 12.115830 4.224250 12 6 0 -0.144418 10.404218 5.144750 13 6 0 -0.083992 9.167702 4.205085 14 6 0 -1.387620 8.322164 4.372804 15 6 0 -1.376698 7.099895 3.447591 16 6 0 -1.519711 7.874382 5.800287 17 6 0 -2.201391 7.296833 8.062144 18 6 0 -0.888186 7.035689 7.764751 19 6 0 3.015960 4.735897 11.210895 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089886 6.417054 10.052482 22 6 0 0.857214 5.852472 10.892012 23 6 0 2.034408 5.315563 10.349295 24 6 0 2.251699 5.350589 8.964500 25 6 0 1.295014 5.914483 8.134174 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203939 9.323243 2.033704 28 6 0 1.350979 9.800099 0.739056 29 6 0 0.394709 10.599310 0.128557 30 6 0 -0.748832 10.926074 0.851647 31 6 0 -0.893630 10.448152 2.145099 32 1 0 4.024542 11.737371 5.970456 33 1 0 0.791188 12.502603 3.462570 34 1 0 0.849607 7.941606 5.352551 35 1 0 -2.242405 8.956951 4.125579 36 1 0 -2.739529 7.104578 8.979823 37 1 0 -0.985659 6.851651 10.484771 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163590 4.934105 8.548903 40 1 0 1.454384 5.936721 7.061482 41 1 0 1.972791 8.705779 2.481424 42 1 0 0.543986 10.955173 -0.885127 43 1 0 -1.529221 11.547651 0.425439 44 1 0 -0.975081 11.057001 4.874434 45 1 0 -0.276061 10.079117 6.177952 46 1 0 -0.498535 6.482911 3.651313 47 1 0 -2.273882 6.495026 3.601595 48 1 0 -1.346515 7.412873 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621835 4.241510 4.796116 0.000000 5 N 5.414369 3.857456 5.491201 2.828174 0.000000 6 N 5.918660 5.158680 6.044106 3.047592 1.349151 7 N 7.604255 5.267286 5.338024 4.417400 2.190419 8 N 2.553787 5.229361 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022895 8.918359 10.074945 10 C 7.199029 5.799416 5.912015 3.990904 2.080843 11 C 6.558817 3.964828 5.037615 3.754207 1.344717 12 C 4.052414 3.005693 5.794462 2.422956 1.442461 13 C 4.016652 2.878457 4.879975 1.405081 2.474908 14 C 2.854009 2.985706 5.900314 2.441686 3.831634 15 C 3.744830 3.802891 5.648835 2.946974 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250789 17 C 1.714922 6.302496 9.520255 4.940034 5.875125 18 C 2.541726 6.310523 8.754309 4.025745 5.293924 19 C 8.184067 11.505281 12.133929 7.885543 9.078210 20 C 3.979944 7.583908 9.423988 4.683237 5.988815 21 C 4.700435 8.667912 10.762686 5.995802 6.960619 22 C 6.075046 9.888376 11.539443 6.874206 7.863141 23 C 6.759568 10.151873 11.111769 6.676145 7.916696 24 C 6.290302 9.249890 9.820764 5.529111 7.077611 25 C 4.973004 7.936140 8.906640 4.399950 6.066382 26 C 5.254861 2.375945 3.627894 2.357730 2.957917 27 C 6.423560 3.626400 2.351194 2.647353 3.572532 28 C 7.602523 4.082106 1.346418 4.033788 4.571504 29 C 7.848566 3.620325 2.355970 4.946637 5.045411 30 C 6.926738 2.346905 3.614158 4.797022 4.627957 31 C 5.594079 1.355625 4.073139 3.684589 3.621769 32 H 7.994051 6.873611 6.522717 4.708325 3.122847 33 H 6.728628 3.344511 4.855342 4.247147 2.133505 34 H 4.076664 4.769137 5.747013 0.978883 3.237579 35 H 2.859032 2.265175 6.244493 3.361237 4.105286 36 H 2.451017 7.214657 10.599992 6.001381 6.793495 37 H 4.426876 8.677929 11.294892 6.499529 7.203639 38 H 6.776609 10.749756 12.580014 7.892974 8.702686 39 H 7.115645 9.692804 9.657532 5.724741 7.417904 40 H 4.911216 7.321504 7.914550 3.567115 5.593934 41 H 6.561618 4.514828 2.592975 2.248646 3.694518 42 H 8.887386 4.508521 2.599822 5.991508 6.008079 43 H 7.368713 2.559799 4.514153 5.767061 5.364676 44 H 4.108318 2.313096 6.128542 3.364951 2.072361 45 H 3.472944 3.844871 6.735549 2.717478 2.046572 46 H 4.221828 4.646543 5.538140 2.604294 5.144470 47 H 3.518547 4.379208 6.626848 3.933374 5.938469 48 H 4.646105 3.475038 4.927578 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083014 11.161454 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849463 0.000000 11 C 2.203381 1.322076 5.622083 11.240226 2.086644 12 C 2.430592 3.595027 3.343742 9.959106 3.466848 13 C 3.268312 4.342520 2.936185 9.932448 4.233660 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704539 6.833469 3.156241 10.327120 6.707393 16 C 4.711093 6.398083 1.304307 8.879927 5.968645 17 C 5.997139 8.001866 2.305017 7.760174 7.317601 18 C 5.207983 7.321514 1.376173 6.856096 6.512296 19 C 8.153589 10.291420 6.471179 1.163359 9.006885 20 C 5.575671 7.805384 2.454857 5.389448 6.798399 21 C 6.462755 8.719630 3.724415 4.831541 7.648993 22 C 7.175664 9.430196 4.867731 3.509057 8.251535 23 C 7.107243 9.311208 5.075045 2.592278 8.082042 24 C 6.308691 8.458293 4.238822 3.509268 7.277838 25 C 5.492528 7.666676 2.858267 4.832168 6.595786 26 C 3.956538 4.229987 4.394267 11.252934 4.540619 27 C 4.285102 4.257642 5.156893 11.401964 4.591681 28 C 5.349022 4.780779 6.511810 12.710872 5.401302 29 C 6.049644 5.253079 7.185871 13.809299 6.093150 30 C 5.821936 5.226265 6.663021 13.695086 6.053954 31 C 4.845273 4.734392 5.331327 12.482713 5.328041 32 H 2.100639 2.150681 6.335899 9.550254 1.081672 33 H 3.230915 2.150446 6.104120 12.182890 3.146765 34 H 3.244094 4.993178 1.871396 8.084037 4.359049 35 H 5.084490 6.084805 3.317761 10.924846 6.118860 36 H 6.861121 8.893532 3.349020 7.722134 8.170936 37 H 6.824874 9.042654 4.066021 5.637492 8.040844 38 H 7.996023 10.236487 5.828109 3.490161 9.043066 39 H 6.581214 8.608200 4.881061 3.490927 7.422751 40 H 5.110938 7.163576 2.511483 5.648211 6.181700 41 H 4.071566 4.329650 4.902119 10.586252 4.387287 42 H 6.986732 5.958520 8.262182 14.807143 6.900470 43 H 6.627067 5.915888 7.425731 14.613903 6.837937 44 H 3.262780 3.967374 4.052496 10.891578 4.125059 45 H 2.527670 4.201174 2.745722 9.134523 3.762864 46 H 5.591409 6.853677 2.959015 9.579969 6.576260 47 H 6.617917 7.836973 3.472765 10.541402 7.685212 48 H 6.028822 6.809967 4.157436 11.270754 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324812 1.554218 0.000000 14 C 4.741675 2.544877 1.562854 0.000000 15 C 5.811229 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953172 2.505721 1.501887 2.481021 17 C 7.162907 4.732670 4.781259 3.914684 4.691801 18 C 6.620003 4.331810 4.226515 3.661933 4.345185 19 C 10.281987 8.883466 8.850535 8.888887 9.227829 20 C 7.321851 5.299510 5.225501 4.916065 5.463556 21 C 8.296086 6.323471 6.462055 6.129625 6.763634 22 C 9.167538 7.399505 7.522740 7.323847 7.871838 23 C 9.170483 7.597959 7.554993 7.514544 7.902722 24 C 8.299173 6.772815 6.532827 6.569518 6.830931 25 C 7.332748 5.582682 5.284206 5.209737 5.523343 26 C 3.187050 2.502834 1.520207 2.534757 3.001354 27 C 3.557962 3.558817 2.529398 3.631767 3.688095 28 C 4.185643 4.691622 3.804264 4.784177 4.697604 29 C 4.493847 5.048853 4.347037 5.135730 5.138071 30 C 4.199802 4.366737 3.844403 4.425714 4.666132 31 C 3.551199 3.092112 2.557070 3.118737 3.625005 32 H 3.131285 4.454135 5.157498 6.596032 7.552776 33 H 1.080664 2.847509 3.526873 4.801229 5.821444 34 H 4.365934 2.663780 1.921354 2.471825 3.048571 35 H 4.862589 2.744966 2.170135 1.093037 2.158187 36 H 8.081213 5.685948 5.840076 4.953261 5.697625 37 H 8.535402 6.468712 6.753632 6.299215 7.052406 38 H 9.998906 8.254148 8.482645 8.257798 8.857621 39 H 8.556032 7.242465 6.880326 7.045016 7.164373 40 H 6.799358 5.117476 4.578739 4.582174 4.735843 41 H 3.864712 3.802707 2.723001 3.875158 3.838153 42 H 5.317827 6.094003 5.431359 6.189482 6.109390 43 H 4.862904 5.049457 4.694525 5.099560 5.379517 44 H 2.727593 1.090503 2.193517 2.810899 4.225620 45 H 3.309840 1.091113 2.181691 2.753363 4.188322 46 H 5.988889 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760031 2.451170 2.424745 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201822 6.704985 27 C 4.868738 7.214201 6.515734 10.418637 7.308210 28 C 6.129054 8.515474 7.875037 11.750648 8.692784 29 C 6.577139 8.977076 8.523888 12.808934 9.494790 30 C 5.864820 8.201987 7.933821 12.641439 9.044799 31 C 4.514052 6.830261 6.574603 11.406288 7.713077 32 H 6.759466 7.928164 7.032795 8.803413 7.107640 33 H 5.676760 7.563838 7.156549 11.194100 8.009234 34 H 2.412189 4.131128 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110089 6.236019 9.646338 6.839398 42 H 7.644925 10.048592 9.603846 13.824030 10.567395 43 H 6.510145 8.765873 8.639110 13.541962 9.826088 44 H 3.359001 5.079783 4.953022 9.799771 6.063348 45 H 2.559326 3.872748 3.486413 8.044745 4.415806 46 H 2.756281 4.797668 4.168665 8.517689 5.050026 47 H 2.702896 4.532620 4.420898 9.432837 5.596718 48 H 3.435155 5.726814 5.396808 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849213 6.649383 27 C 8.626745 9.520299 9.268238 8.057029 6.988825 28 C 10.013041 10.904590 10.627081 9.395072 8.353977 29 C 10.780092 11.772780 11.621966 10.443724 9.319231 30 C 10.267465 11.363527 11.376712 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823895 32 H 7.867479 8.299742 8.023371 7.273119 6.785133 33 H 9.013164 9.971219 10.031257 9.140876 8.092036 34 H 5.029538 5.920318 5.767781 4.661051 3.470597 35 H 6.797985 8.064120 8.383643 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173973 8.951194 8.567425 7.305160 6.340687 42 H 11.858652 12.838874 12.658547 11.460489 10.359556 43 H 11.003394 12.152336 12.248318 11.207787 9.956580 44 H 7.008913 8.164292 8.485001 7.726829 6.498056 45 H 5.334543 6.432045 6.740165 6.042632 4.862022 46 H 6.414539 7.393459 7.255445 6.088998 4.861685 47 H 6.811011 7.960328 8.092216 7.109949 5.798131 48 H 7.817978 8.910326 8.888744 7.764266 6.488124 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506544 5.411269 6.186155 6.971274 7.045958 33 H 3.029880 3.510035 3.877425 3.859452 3.416728 34 H 3.192567 3.612371 4.998971 5.878813 5.632069 35 H 2.761921 4.048135 5.009176 5.062400 4.102053 36 H 7.271801 8.289873 9.586884 10.019058 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462030 38 H 9.975151 10.539346 11.924632 12.764109 12.310563 39 H 8.075046 8.096455 9.378548 10.519671 10.509923 40 H 5.840155 6.067109 7.410092 8.421882 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960761 4.031271 45 H 3.453177 4.465035 5.683899 6.108659 5.413906 46 H 3.330014 3.685453 4.785988 5.491123 5.257611 47 H 4.009168 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207648 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362693 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986968 4.937422 0.000000 35 H 2.822264 7.099925 4.713164 3.478064 0.000000 36 H 7.829449 8.733368 8.487916 5.171037 5.219397 37 H 9.082588 8.327750 9.187042 5.558406 6.815498 38 H 10.966887 9.048685 10.807340 6.942572 8.936775 39 H 9.374137 7.326258 9.422379 4.961475 8.060636 40 H 7.073684 6.437670 7.516835 2.702917 5.604245 41 H 3.371253 5.057032 4.095693 3.176299 4.531469 42 H 3.392062 7.728203 4.621485 6.934236 6.071577 43 H 2.137780 7.850318 3.939594 6.552772 4.572898 44 H 2.797606 5.163371 2.683809 3.641946 2.564587 45 H 4.096521 4.613898 3.792836 2.552914 3.055814 46 H 4.260037 7.310678 6.159197 2.615243 3.063802 47 H 4.433246 8.530172 6.745736 3.861946 2.517265 48 H 3.079504 7.764844 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462488 0.000000 39 H 6.304241 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185292 8.731768 9.991253 7.242778 5.377115 42 H 11.087191 12.184140 13.834688 11.494195 9.442579 43 H 9.715103 11.114766 13.068675 11.478333 9.188118 44 H 5.965664 7.011487 8.965231 8.253494 6.074763 45 H 4.771482 5.428513 7.244079 6.627500 4.575425 46 H 5.813910 6.860715 8.424547 6.308435 3.967553 47 H 5.432654 7.011762 8.900362 7.515213 5.116883 48 H 6.732058 8.111574 9.907311 8.017850 5.634456 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957388 4.510140 0.000000 45 H 4.539572 7.164289 6.067817 1.773145 0.000000 46 H 3.523811 6.455019 6.092632 4.758721 4.400694 47 H 4.916955 6.925602 6.014275 4.911071 4.845061 48 H 3.563133 5.188299 4.585997 4.420076 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572957143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028884377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000013 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2252 853. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000252 -0.000003004 -0.000001873 2 9 -0.000000496 -0.000001610 -0.000001020 3 9 0.000002175 0.000002603 0.000001251 4 8 0.000000602 0.000000841 0.000000274 5 7 -0.000002263 0.000000773 0.000000729 6 7 -0.000002132 0.000001361 0.000001292 7 7 -0.000002867 0.000002251 0.000001838 8 7 0.000000372 -0.000000910 -0.000000616 9 7 0.000000116 0.000002013 0.000001235 10 6 -0.000002686 0.000002308 0.000001928 11 6 -0.000002225 0.000001047 0.000001273 12 6 -0.000001494 -0.000000460 -0.000000006 13 6 0.000000161 -0.000000103 -0.000000166 14 6 0.000000742 -0.000001302 -0.000000941 15 6 0.000002297 -0.000001115 -0.000001076 16 6 0.000000371 -0.000001692 -0.000001130 17 6 -0.000000397 -0.000002535 -0.000001593 18 6 0.000000087 -0.000001391 -0.000000870 19 6 0.000000186 0.000001387 0.000000932 20 6 0.000000036 -0.000000651 -0.000000377 21 6 -0.000000723 -0.000001011 -0.000000632 22 6 -0.000000607 -0.000000378 -0.000000116 23 6 0.000000037 0.000000738 0.000000489 24 6 0.000000796 0.000001097 0.000000541 25 6 0.000000736 0.000000423 0.000000104 26 6 0.000000547 0.000000158 0.000000012 27 6 0.000001185 0.000001244 0.000000583 28 6 0.000001361 0.000001583 0.000000847 29 6 0.000001143 0.000000835 0.000000316 30 6 0.000000475 -0.000000251 -0.000000213 31 6 0.000000102 -0.000000520 -0.000000340 32 1 -0.000003009 0.000003066 0.000002440 33 1 -0.000002309 0.000000689 0.000000860 34 1 0.000000572 0.000000403 0.000000229 35 1 0.000000350 -0.000002005 -0.000001322 36 1 -0.000000667 -0.000003127 -0.000001854 37 1 -0.000001280 -0.000001846 -0.000000965 38 1 -0.000001215 -0.000000639 -0.000000187 39 1 0.000001385 0.000001923 0.000000999 40 1 0.000001320 0.000000704 0.000000232 41 1 0.000001450 0.000001830 0.000000920 42 1 0.000001357 0.000001123 0.000000478 43 1 0.000000136 -0.000000835 -0.000000559 44 1 -0.000001828 -0.000001050 -0.000000329 45 1 -0.000001685 -0.000000587 -0.000000068 46 1 0.000002715 -0.000000446 -0.000000756 47 1 0.000002727 -0.000001957 -0.000001720 48 1 0.000002598 -0.000000976 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000045 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 64 DE= 3.73D-11 DEPred=-4.56D-12 R=-8.18D+00 Trust test=-8.18D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00236 0.00300 0.00352 0.00484 0.00677 Eigenvalues --- 0.00881 0.00965 0.01494 0.01594 0.01656 Eigenvalues --- 0.01810 0.01905 0.02047 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02288 0.02290 0.02434 Eigenvalues --- 0.02491 0.02605 0.03057 0.03391 0.04686 Eigenvalues --- 0.04797 0.04911 0.05257 0.05488 0.05553 Eigenvalues --- 0.05636 0.06047 0.06216 0.06733 0.07238 Eigenvalues --- 0.07314 0.08461 0.08492 0.09360 0.12730 Eigenvalues --- 0.15098 0.15658 0.15768 0.15910 0.15986 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16025 0.16098 0.16153 0.16959 0.18532 Eigenvalues --- 0.19186 0.20690 0.21238 0.22006 0.22136 Eigenvalues --- 0.22628 0.22959 0.23416 0.23719 0.23990 Eigenvalues --- 0.24311 0.24731 0.24943 0.24984 0.25040 Eigenvalues --- 0.25188 0.25477 0.25818 0.25974 0.27182 Eigenvalues --- 0.27987 0.29166 0.29649 0.30191 0.30515 Eigenvalues --- 0.31797 0.33579 0.34382 0.34458 0.34575 Eigenvalues --- 0.34605 0.34809 0.34884 0.34968 0.35296 Eigenvalues --- 0.35362 0.35389 0.35417 0.35430 0.35455 Eigenvalues --- 0.35658 0.35917 0.36009 0.36611 0.37171 Eigenvalues --- 0.40848 0.41431 0.42174 0.42302 0.42779 Eigenvalues --- 0.42982 0.43759 0.45377 0.46206 0.46518 Eigenvalues --- 0.46768 0.46999 0.47183 0.47332 0.47775 Eigenvalues --- 0.48045 0.48281 0.49540 0.51373 0.52247 Eigenvalues --- 0.52886 0.54222 0.54658 0.56093 0.59395 Eigenvalues --- 0.63859 0.67522 1.25829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.90052352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36272861D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 -0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 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2.09345 A59 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 0.00000 0.00000 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0.00000 3.13994 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01630 0.00000 0.00000 0.00000 0.00000 0.01630 D89 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D90 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D91 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D95 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13272 D99 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D100 0.00495 0.00000 0.00000 -0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.184122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984564 6.706576 2 9 0 -2.013901 10.796819 2.824170 3 9 0 2.464228 9.475807 0.054689 4 8 0 1.049265 8.394188 4.507855 5 7 0 1.082879 11.160502 5.095207 6 7 0 2.109133 10.876173 5.923558 7 7 0 2.699869 12.491271 4.453074 8 7 0 -0.529463 7.361477 6.476717 9 7 0 3.814888 4.263588 11.912353 10 6 0 3.051017 11.701037 5.500373 11 6 0 1.453039 12.115849 4.224255 12 6 0 -0.144419 10.404211 5.144754 13 6 0 -0.083990 9.167698 4.205087 14 6 0 -1.387619 8.322157 4.372803 15 6 0 -1.376691 7.099888 3.447590 16 6 0 -1.519711 7.874376 5.800286 17 6 0 -2.201389 7.296840 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015955 4.735886 11.210895 20 6 0 0.111700 6.450420 8.664229 21 6 0 -0.089873 6.417081 10.052485 22 6 0 0.857225 5.852496 10.892015 23 6 0 2.034404 5.315555 10.349296 24 6 0 2.251680 5.350552 8.964497 25 6 0 1.294997 5.914449 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323249 2.033711 28 6 0 1.350991 9.800109 0.739065 29 6 0 0.394721 10.599318 0.128564 30 6 0 -0.748825 10.926076 0.851650 31 6 0 -0.893627 10.448150 2.145101 32 1 0 4.024544 11.737386 5.970414 33 1 0 0.791144 12.502627 3.462591 34 1 0 0.849608 7.941598 5.352551 35 1 0 -2.242404 8.956942 4.125575 36 1 0 -2.739524 7.104591 8.979829 37 1 0 -0.985633 6.851703 10.484774 38 1 0 0.697458 5.832051 11.965100 39 1 0 3.163559 4.934044 8.548898 40 1 0 1.454356 5.936665 7.061477 41 1 0 1.972800 8.705787 2.481432 42 1 0 0.544000 10.955185 -0.885118 43 1 0 -1.529214 11.547652 0.425442 44 1 0 -0.975088 11.056988 4.874444 45 1 0 -0.276054 10.079108 6.177957 46 1 0 -0.498528 6.482905 3.651314 47 1 0 -2.273874 6.495018 3.601590 48 1 0 -1.346504 7.412866 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893380 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414361 3.857450 5.491188 2.828180 0.000000 6 N 5.918665 5.158674 6.044067 3.047586 1.349151 7 N 7.604247 5.267270 5.338009 4.417418 2.190420 8 N 2.553787 5.229362 7.394256 2.726773 4.352104 9 N 9.344814 12.619547 13.022892 8.918359 10.074958 10 C 7.199031 5.799403 5.911975 3.990909 2.080843 11 C 6.558802 3.964814 5.037618 3.754227 1.344717 12 C 4.052403 3.005697 5.794458 2.422956 1.442461 13 C 4.016648 2.878459 4.879974 1.405081 2.474908 14 C 2.854010 2.985707 5.900317 2.441686 3.831635 15 C 3.744837 3.802892 5.648843 2.946971 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250792 17 C 1.714922 6.302491 9.520255 4.940032 5.875119 18 C 2.541726 6.310521 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133927 7.885543 9.078222 20 C 3.979944 7.583907 9.423987 4.683237 5.988821 21 C 4.700435 8.667902 10.762675 5.995792 6.960604 22 C 6.075047 9.888368 11.539432 6.874197 7.863132 23 C 6.759567 10.151874 11.111767 6.676145 7.916707 24 C 6.290301 9.249899 9.820773 5.529122 7.077643 25 C 4.973003 7.936149 8.906650 4.399962 6.066414 26 C 5.254858 2.375945 3.627894 2.357729 2.957910 27 C 6.423559 3.626401 2.351194 2.647351 3.572522 28 C 7.602523 4.082106 1.346418 4.033786 4.571490 29 C 7.848565 3.620325 2.355970 4.946636 5.045397 30 C 6.926736 2.346904 3.614158 4.797021 4.627944 31 C 5.594076 1.355625 4.073139 3.684588 3.621760 32 H 7.994058 6.873597 6.522663 4.708326 3.122848 33 H 6.728604 3.344494 4.855373 4.247172 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237590 35 H 2.859032 2.265175 6.244495 3.361237 4.105285 36 H 2.451018 7.214652 10.599992 6.001378 6.793487 37 H 4.426877 8.677911 11.294873 6.499511 7.203605 38 H 6.776610 10.749743 12.579997 7.892960 8.702665 39 H 7.115643 9.692819 9.657550 5.724760 7.417951 40 H 4.911213 7.321521 7.914572 3.567142 5.593987 41 H 6.561618 4.514828 2.592975 2.248643 3.694510 42 H 8.887387 4.508520 2.599822 5.991507 6.008064 43 H 7.368711 2.559799 4.514153 5.767060 5.364664 44 H 4.108296 2.313103 6.128545 3.364951 2.072361 45 H 3.472938 3.844881 6.735542 2.717474 2.046572 46 H 4.221834 4.646545 5.538150 2.604291 5.144472 47 H 3.518560 4.379207 6.626856 3.933373 5.938470 48 H 4.646112 3.475039 4.927585 3.338095 5.216046 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429589 6.390501 0.000000 9 N 9.083036 11.161491 7.616852 0.000000 10 C 1.321603 1.358164 5.710067 9.849499 0.000000 11 C 2.203381 1.322076 5.622095 11.240249 2.086644 12 C 2.430593 3.595027 3.343742 9.959104 3.466849 13 C 3.268306 4.342524 2.936185 9.932447 4.233657 14 C 4.599469 5.839136 2.466940 10.019125 5.691198 15 C 5.704535 6.833473 3.156238 10.327115 6.707391 16 C 4.711102 6.398090 1.304307 8.879927 5.968655 17 C 5.997148 8.001865 2.305017 7.760173 7.317609 18 C 5.207997 7.321525 1.376173 6.856095 6.512313 19 C 8.153611 10.291455 6.471179 1.163359 9.006920 20 C 5.575688 7.805403 2.454857 5.389448 6.798423 21 C 6.462752 8.719625 3.724412 4.831542 7.648994 22 C 7.175665 9.430198 4.867729 3.509057 8.251543 23 C 7.107264 9.311239 5.075044 2.592278 8.082075 24 C 6.308733 8.458350 4.238824 3.509268 7.277895 25 C 5.492571 7.666729 2.858269 4.832168 6.595840 26 C 3.956519 4.229980 4.394268 11.252933 4.540601 27 C 4.285072 4.257636 5.156894 11.401962 4.591655 28 C 5.348987 4.780762 6.511811 12.710870 5.401266 29 C 6.049612 5.253054 7.185873 13.809297 6.093113 30 C 5.821912 5.226240 6.663022 13.695085 6.053924 31 C 4.845256 4.734374 5.331328 12.482713 5.328020 32 H 2.100639 2.150680 6.335922 9.550301 1.081672 33 H 3.230914 2.150446 6.104128 12.182909 3.146765 34 H 3.244099 4.993200 1.871397 8.084036 4.359064 35 H 5.084492 6.084801 3.317762 10.924846 6.118859 36 H 6.861129 8.893528 3.349020 7.722132 8.170943 37 H 6.824854 9.042625 4.066016 5.637493 8.040824 38 H 7.996012 10.236474 5.828107 3.490162 9.043060 39 H 6.581271 8.608279 4.881063 3.490926 7.422828 40 H 5.111000 7.163653 2.511488 5.648211 6.181776 41 H 4.071534 4.329653 4.902120 10.586250 4.387264 42 H 6.986698 5.958491 8.262183 14.807142 6.900429 43 H 6.627046 5.915859 7.425732 14.613902 6.837908 44 H 3.262783 3.967371 4.052489 10.891571 4.125059 45 H 2.527676 4.201175 2.745723 9.134516 3.762868 46 H 5.591404 6.853687 2.959011 9.579963 6.576261 47 H 6.617916 7.836976 3.472762 10.541399 7.685213 48 H 6.028811 6.809966 4.157433 11.270749 6.880021 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324819 1.554218 0.000000 14 C 4.741677 2.544878 1.562855 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953169 2.505720 1.501887 2.481021 17 C 7.162898 4.732658 4.781255 3.914684 4.691807 18 C 6.620006 4.331803 4.226512 3.661932 4.345186 19 C 10.282008 8.883464 8.850534 8.888886 9.227825 20 C 7.321860 5.299505 5.225499 4.916064 5.463555 21 C 8.296072 6.323449 6.462043 6.129621 6.763636 22 C 9.167530 7.399487 7.522730 7.323843 7.871839 23 C 9.170502 7.597956 7.554991 7.514543 7.902718 24 C 8.299215 6.772828 6.532836 6.569520 6.830924 25 C 7.332789 5.582696 5.284216 5.209739 5.523336 26 C 3.187052 2.502834 1.520207 2.534759 3.001357 27 C 3.557969 3.558815 2.529397 3.631769 3.688100 28 C 4.185643 4.691619 3.804263 4.784179 4.697611 29 C 4.493838 5.048851 4.347037 5.135733 5.138077 30 C 4.199789 4.366737 3.844403 4.425716 4.666136 31 C 3.551189 3.092113 2.557070 3.118738 3.625008 32 H 3.131285 4.454136 5.157493 6.596034 7.552773 33 H 1.080664 2.847508 3.526884 4.801231 5.821453 34 H 4.365954 2.663782 1.921354 2.471824 3.048567 35 H 4.862585 2.744968 2.170136 1.093037 2.158187 36 H 8.081199 5.685935 5.840071 4.953262 5.697632 37 H 8.535365 6.468676 6.753612 6.299208 7.052410 38 H 9.998885 8.254121 8.482630 8.257793 8.857623 39 H 8.556094 7.242489 6.880342 7.045020 7.164364 40 H 6.799422 5.117506 4.578760 4.582179 4.735832 41 H 3.864726 3.802703 2.723000 3.875160 3.838158 42 H 5.317817 6.094001 5.431359 6.189484 6.109397 43 H 4.862886 5.049458 4.694525 5.099561 5.379521 44 H 2.727587 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753368 4.188324 46 H 5.988901 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233566 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610126 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716921 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532207 4.942884 3.760031 2.451170 2.424745 25 C 4.148605 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201821 6.704983 27 C 4.868740 7.214200 6.515733 10.418636 7.308208 28 C 6.129056 8.515473 7.875036 11.750646 8.692783 29 C 6.577141 8.977074 8.523887 12.808932 9.494789 30 C 5.864821 8.201984 7.933820 12.641438 9.044798 31 C 4.514052 6.830257 6.574602 11.406287 7.713076 32 H 6.759478 7.928180 7.032818 8.803459 7.107672 33 H 5.676757 7.563820 7.156546 11.194117 8.009237 34 H 2.412190 4.131126 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824472 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631246 2.673440 3.409772 40 H 3.767015 4.026895 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646336 6.839396 42 H 7.644927 10.048591 9.603845 13.824028 10.567394 43 H 6.510145 8.765870 8.639108 13.541961 9.826086 44 H 3.358991 5.079762 4.953008 9.799763 6.063336 45 H 2.559328 3.872738 3.486406 8.044738 4.415798 46 H 2.756281 4.797673 4.168664 8.517683 5.050024 47 H 2.702898 4.532630 4.420901 9.432834 5.596719 48 H 3.435155 5.726819 5.396808 10.189067 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967883 8.999521 8.949005 7.849222 6.649393 27 C 8.626733 9.520288 9.268237 8.057038 6.988836 28 C 10.013030 10.904579 10.627079 9.395080 8.353987 29 C 10.780081 11.772769 11.621964 10.443733 9.319241 30 C 10.267454 11.363518 11.376712 10.291150 9.073518 31 C 8.911917 10.034641 10.110672 9.076487 7.823905 32 H 7.867489 8.299759 8.023414 7.273186 6.785195 33 H 9.013144 9.971206 10.031271 9.140914 8.092072 34 H 5.029529 5.920310 5.767781 4.661060 3.470608 35 H 6.797981 8.064118 8.383643 7.524493 6.151326 36 H 2.940054 4.261550 5.278871 5.290464 4.290564 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877715 3.395877 2.144933 1.084694 41 H 8.173961 8.951183 8.567423 7.305169 6.340697 42 H 11.858640 12.838863 12.658545 11.460497 10.359566 43 H 11.003383 12.152327 12.248317 11.207795 9.956589 44 H 7.008885 8.164269 8.484992 7.726835 6.498063 45 H 5.334518 6.432023 6.740157 6.042639 4.862033 46 H 6.414540 7.393459 7.255440 6.088989 4.861675 47 H 6.811020 7.960334 8.092214 7.109938 5.798121 48 H 7.817978 8.910325 8.888739 7.764259 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506523 5.411234 6.186109 6.971229 7.045922 33 H 3.029895 3.510064 3.877451 3.859465 3.416728 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102054 36 H 7.271798 8.289871 9.586883 10.019056 9.199669 37 H 8.272312 9.073217 10.446615 11.099598 10.462011 38 H 9.975136 10.539330 11.924615 12.764092 12.310548 39 H 8.075063 8.096472 9.378566 10.519687 10.509939 40 H 5.840176 6.067131 7.410113 8.421902 8.264997 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739669 3.977915 4.908334 4.960767 4.031278 45 H 3.453177 4.465031 5.683895 6.108658 5.413909 46 H 3.330018 3.685460 4.785996 5.491131 5.257617 47 H 4.009171 4.748934 5.679553 6.002381 5.433435 48 H 2.665081 3.207652 3.966911 4.283441 3.885790 31 32 33 34 35 31 C 0.000000 32 H 6.362669 0.000000 33 H 2.965655 4.162889 0.000000 34 H 4.428251 4.986981 4.937444 0.000000 35 H 2.822265 7.099925 4.713156 3.478064 0.000000 36 H 7.829446 8.733383 8.487893 5.171035 5.219397 37 H 9.082568 8.327738 9.186998 5.558390 6.815491 38 H 10.966872 9.048687 10.807313 6.942560 8.936771 39 H 9.374153 7.326346 9.422438 4.961491 8.060641 40 H 7.073702 6.437752 7.516893 2.702943 5.604251 41 H 3.371253 5.057000 4.095727 3.176297 4.531470 42 H 3.392062 7.728153 4.621496 6.934235 6.071579 43 H 2.137780 7.850283 3.939583 6.552772 4.572899 44 H 2.797612 5.163372 2.683799 3.641945 2.564584 45 H 4.096525 4.613903 3.792831 2.552913 3.055824 46 H 4.260041 7.310676 6.159215 2.615237 3.063802 47 H 4.433248 8.530172 6.745741 3.861943 2.517264 48 H 3.079507 7.764832 5.621641 3.716987 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726949 2.462489 0.000000 39 H 6.304235 4.963954 4.307959 0.000000 40 H 4.757390 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731749 9.991236 7.242796 5.377139 42 H 11.087190 12.184121 13.834672 11.494211 9.442598 43 H 9.715100 11.114746 13.068660 11.478348 9.188135 44 H 5.965640 7.011444 8.965199 8.253513 6.074786 45 H 4.771470 5.428473 7.244049 6.627518 4.575452 46 H 5.813916 6.860719 8.424549 6.308422 3.967537 47 H 5.432666 7.011777 8.900373 7.515197 5.116863 48 H 6.732065 8.111576 9.907311 8.017841 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957394 4.510147 0.000000 45 H 4.539565 7.164288 6.067822 1.773145 0.000000 46 H 3.523818 6.455027 6.092637 4.758718 4.400693 47 H 4.916960 6.925609 6.014278 4.911067 4.845065 48 H 3.563137 5.188306 4.586002 4.420076 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574369912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030296888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000019 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1479. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000211 -0.000003016 -0.000001840 2 9 -0.000000471 -0.000001611 -0.000000875 3 9 0.000002127 0.000002600 0.000001284 4 8 0.000000708 0.000000638 0.000000445 5 7 -0.000002079 0.000000648 0.000000919 6 7 -0.000002281 0.000001546 0.000001272 7 7 -0.000002657 0.000002126 0.000001915 8 7 0.000000387 -0.000000800 -0.000000770 9 7 0.000000130 0.000002003 0.000001234 10 6 -0.000002766 0.000002303 0.000001920 11 6 -0.000002458 0.000001058 0.000001123 12 6 -0.000001364 -0.000000336 -0.000000029 13 6 -0.000000025 -0.000000135 -0.000000152 14 6 0.000000820 -0.000001257 -0.000000964 15 6 0.000002280 -0.000001166 -0.000001154 16 6 0.000000487 -0.000001693 -0.000001050 17 6 -0.000000341 -0.000002545 -0.000001555 18 6 -0.000000024 -0.000001390 -0.000000811 19 6 0.000000115 0.000001428 0.000000917 20 6 0.000000026 -0.000000659 -0.000000512 21 6 -0.000000672 -0.000001075 -0.000000477 22 6 -0.000000724 -0.000000337 -0.000000120 23 6 0.000000130 0.000000698 0.000000397 24 6 0.000000802 0.000001124 0.000000576 25 6 0.000000793 0.000000441 0.000000156 26 6 0.000000459 0.000000136 0.000000040 27 6 0.000001190 0.000001231 0.000000613 28 6 0.000001449 0.000001578 0.000000708 29 6 0.000001144 0.000000845 0.000000311 30 6 0.000000422 -0.000000230 -0.000000215 31 6 0.000000129 -0.000000558 -0.000000383 32 1 -0.000003012 0.000003067 0.000002483 33 1 -0.000002350 0.000000740 0.000000768 34 1 0.000000568 0.000000455 0.000000196 35 1 0.000000352 -0.000001973 -0.000001331 36 1 -0.000000724 -0.000003127 -0.000001886 37 1 -0.000001299 -0.000001892 -0.000000948 38 1 -0.000001235 -0.000000668 -0.000000210 39 1 0.000001377 0.000001965 0.000000991 40 1 0.000001351 0.000000716 0.000000215 41 1 0.000001455 0.000001839 0.000000900 42 1 0.000001356 0.000001119 0.000000473 43 1 0.000000154 -0.000000841 -0.000000558 44 1 -0.000001857 -0.000000987 -0.000000342 45 1 -0.000001703 -0.000000657 -0.000000141 46 1 0.000002713 -0.000000437 -0.000000748 47 1 0.000002728 -0.000001939 -0.000001706 48 1 0.000002598 -0.000000978 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000039 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 65 DE= 0.00D+00 DEPred=-1.18D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00290 0.00326 0.00447 0.00735 Eigenvalues --- 0.00869 0.00964 0.01490 0.01594 0.01656 Eigenvalues --- 0.01810 0.01903 0.02047 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02287 0.02292 0.02445 Eigenvalues --- 0.02489 0.02570 0.03054 0.03391 0.04682 Eigenvalues --- 0.04795 0.04898 0.05263 0.05502 0.05562 Eigenvalues --- 0.05636 0.06058 0.06224 0.06746 0.07270 Eigenvalues --- 0.07329 0.08460 0.08508 0.09364 0.12760 Eigenvalues --- 0.15266 0.15687 0.15785 0.15917 0.15986 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16027 0.16096 0.16167 0.17038 0.18553 Eigenvalues --- 0.19345 0.20665 0.21256 0.22016 0.22159 Eigenvalues --- 0.22669 0.22959 0.23421 0.23715 0.23974 Eigenvalues --- 0.24298 0.24727 0.24937 0.24982 0.25043 Eigenvalues --- 0.25220 0.25481 0.25818 0.25954 0.27209 Eigenvalues --- 0.27876 0.29164 0.29662 0.30178 0.30534 Eigenvalues --- 0.31907 0.33572 0.34393 0.34458 0.34597 Eigenvalues --- 0.34606 0.34809 0.34896 0.34971 0.35297 Eigenvalues --- 0.35363 0.35389 0.35427 0.35430 0.35456 Eigenvalues --- 0.35658 0.35917 0.36030 0.36607 0.37195 Eigenvalues --- 0.40894 0.41421 0.42168 0.42305 0.42788 Eigenvalues --- 0.43010 0.43816 0.45377 0.46254 0.46547 Eigenvalues --- 0.46806 0.47020 0.47180 0.47352 0.47797 Eigenvalues --- 0.48034 0.48367 0.49511 0.51593 0.52310 Eigenvalues --- 0.52838 0.54191 0.54684 0.56092 0.59484 Eigenvalues --- 0.64134 0.67603 1.25857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.70747940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24713305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 -0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 -0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 -0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 -0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00001 -0.00001 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D11 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-0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.131277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013901 10.796829 2.824173 3 9 0 2.464209 9.475789 0.054673 4 8 0 1.049263 8.394193 4.507852 5 7 0 1.082887 11.160496 5.095213 6 7 0 2.109122 10.876170 5.923589 7 7 0 2.699904 12.491237 4.453089 8 7 0 -0.529462 7.361486 6.476717 9 7 0 3.814896 4.263606 11.912354 10 6 0 3.051024 11.701018 5.500409 11 6 0 1.453075 12.115825 4.224252 12 6 0 -0.144419 10.404217 5.144750 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387621 8.322164 4.372803 15 6 0 -1.376699 7.099895 3.447589 16 6 0 -1.519711 7.874382 5.800286 17 6 0 -2.201391 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764749 19 6 0 3.015962 4.735902 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089887 6.417053 10.052481 22 6 0 0.857213 5.852472 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251701 5.350595 8.964500 25 6 0 1.295016 5.914487 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033702 28 6 0 1.350976 9.800098 0.739054 29 6 0 0.394706 10.599310 0.128556 30 6 0 -0.748834 10.926075 0.851646 31 6 0 -0.893632 10.448153 2.145099 32 1 0 4.024541 11.737364 5.970468 33 1 0 0.791198 12.502598 3.462569 34 1 0 0.849606 7.941606 5.352550 35 1 0 -2.242406 8.956951 4.125578 36 1 0 -2.739530 7.104578 8.979822 37 1 0 -0.985662 6.851648 10.484769 38 1 0 0.697433 5.832003 11.965094 39 1 0 3.163594 4.934113 8.548903 40 1 0 1.454388 5.936727 7.061482 41 1 0 1.972789 8.705778 2.481421 42 1 0 0.543983 10.955174 -0.885128 43 1 0 -1.529222 11.547653 0.425440 44 1 0 -0.975080 11.057002 4.874434 45 1 0 -0.276063 10.079115 6.177951 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495027 3.601593 48 1 0 -1.346516 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241510 4.796116 0.000000 5 N 5.414368 3.857457 5.491204 2.828172 0.000000 6 N 5.918656 5.158682 6.044114 3.047592 1.349150 7 N 7.604254 5.267291 5.338028 4.417396 2.190420 8 N 2.553787 5.229361 7.394254 2.726772 4.352092 9 N 9.344814 12.619545 13.022895 8.918359 10.074938 10 C 7.199026 5.799419 5.912024 3.990902 2.080843 11 C 6.558818 3.964832 5.037615 3.754202 1.344717 12 C 4.052414 3.005692 5.794463 2.422955 1.442461 13 C 4.016652 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200258 7.172739 2.922365 4.250788 17 C 1.714922 6.302496 9.520254 4.940034 5.875122 18 C 2.541726 6.310523 8.754308 4.025745 5.293920 19 C 8.184068 11.505280 12.133930 7.885543 9.078203 20 C 3.979944 7.583907 9.423988 4.683237 5.988810 21 C 4.700435 8.667912 10.762687 5.995803 6.960615 22 C 6.075046 9.888376 11.539443 6.874206 7.863137 23 C 6.759568 10.151873 11.111769 6.676145 7.916690 24 C 6.290302 9.249889 9.820764 5.529110 7.077603 25 C 4.973005 7.936139 8.906639 4.399948 6.066374 26 C 5.254860 2.375945 3.627894 2.357730 2.957919 27 C 6.423559 3.626400 2.351194 2.647353 3.572534 28 C 7.602522 4.082106 1.346418 4.033788 4.571507 29 C 7.848565 3.620325 2.355970 4.946638 5.045414 30 C 6.926738 2.346905 3.614158 4.797022 4.627960 31 C 5.594080 1.355625 4.073139 3.684589 3.621772 32 H 7.994046 6.873614 6.522729 4.708324 3.122847 33 H 6.728631 3.344515 4.855336 4.247140 2.133505 34 H 4.076663 4.769137 5.747013 0.978883 3.237576 35 H 2.859032 2.265176 6.244492 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001381 6.793492 37 H 4.426876 8.677930 11.294894 6.499530 7.203637 38 H 6.776609 10.749756 12.580015 7.892975 8.702682 39 H 7.115645 9.692803 9.657531 5.724739 7.417895 40 H 4.911216 7.321503 7.914548 3.567113 5.593925 41 H 6.561618 4.514828 2.592975 2.248646 3.694519 42 H 8.887386 4.508521 2.599822 5.991508 6.008082 43 H 7.368713 2.559799 4.514153 5.767061 5.364680 44 H 4.108319 2.313096 6.128543 3.364951 2.072362 45 H 3.472942 3.844870 6.735550 2.717477 2.046571 46 H 4.221828 4.646544 5.538139 2.604294 5.144469 47 H 3.518547 4.379209 6.626846 3.933375 5.938469 48 H 4.646105 3.475040 4.927576 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429568 6.390479 0.000000 9 N 9.083005 11.161441 7.616853 0.000000 10 C 1.321603 1.358164 5.710043 9.849449 0.000000 11 C 2.203381 1.322076 5.622080 11.240216 2.086644 12 C 2.430592 3.595027 3.343741 9.959104 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704540 6.833469 3.156241 10.327122 6.707393 16 C 4.711090 6.398082 1.304307 8.879927 5.968642 17 C 5.997132 8.001863 2.305017 7.760174 7.317595 18 C 5.207977 7.321509 1.376174 6.856096 6.512289 19 C 8.153580 10.291407 6.471179 1.163359 9.006871 20 C 5.575662 7.805376 2.454857 5.389449 6.798389 21 C 6.462748 8.719624 3.724415 4.831541 7.648984 22 C 7.175656 9.430187 4.867731 3.509057 8.251525 23 C 7.107233 9.311196 5.075045 2.592278 8.082029 24 C 6.308680 8.458279 4.238822 3.509268 7.277824 25 C 5.492518 7.666664 2.858267 4.832168 6.595773 26 C 3.956542 4.229990 4.394267 11.252934 4.540623 27 C 4.285109 4.257645 5.156893 11.401964 4.591688 28 C 5.349029 4.780784 6.511809 12.710873 5.401311 29 C 6.049651 5.253086 7.185871 13.809299 6.093159 30 C 5.821942 5.226272 6.663021 13.695086 6.053961 31 C 4.845277 4.734397 5.331327 12.482713 5.328046 32 H 2.100639 2.150681 6.335893 9.550236 1.081672 33 H 3.230915 2.150446 6.104118 12.182881 3.146765 34 H 3.244092 4.993173 1.871395 8.084037 4.359045 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861115 8.893529 3.349020 7.722134 8.170929 37 H 6.824869 9.042650 4.066022 5.637492 8.040837 38 H 7.996016 10.236479 5.828110 3.490161 9.043057 39 H 6.581202 8.608183 4.881061 3.490927 7.422734 40 H 5.110927 7.163563 2.511483 5.648211 6.181687 41 H 4.071572 4.329650 4.902119 10.586252 4.387292 42 H 6.986739 5.958528 8.262182 14.807144 6.900479 43 H 6.627072 5.915896 7.425731 14.613903 6.837944 44 H 3.262779 3.967376 4.052496 10.891576 4.125059 45 H 2.527668 4.201174 2.745720 9.134521 3.762863 46 H 5.591409 6.853675 2.959016 9.579971 6.576259 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028824 6.809968 4.157436 11.270756 6.880032 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544877 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732669 4.781259 3.914684 4.691802 18 C 6.620000 4.331809 4.226515 3.661933 4.345186 19 C 10.281978 8.883464 8.850535 8.888888 9.227830 20 C 7.321846 5.299509 5.225501 4.916065 5.463557 21 C 8.296082 6.323470 6.462056 6.129625 6.763635 22 C 9.167532 7.399504 7.522740 7.323847 7.871839 23 C 9.170475 7.597957 7.554992 7.514545 7.902723 24 C 8.299162 6.772812 6.532826 6.569519 6.830933 25 C 7.332739 5.582679 5.284205 5.209737 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557962 3.558818 2.529398 3.631766 3.688093 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493850 5.048854 4.347037 5.135730 5.138070 30 C 4.199806 4.366737 3.844403 4.425714 4.666132 31 C 3.551202 3.092112 2.557070 3.118737 3.625006 32 H 3.131285 4.454135 5.157499 6.596031 7.552776 33 H 1.080664 2.847510 3.526870 4.801230 5.821443 34 H 4.365929 2.663780 1.921353 2.471825 3.048572 35 H 4.862592 2.744966 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535401 6.468713 6.753633 6.299216 7.052406 38 H 9.998902 8.254147 8.482645 8.257798 8.857621 39 H 8.556019 7.242461 6.880324 7.045017 7.164376 40 H 6.799348 5.117472 4.578737 4.582174 4.735846 41 H 3.864709 3.802707 2.723001 3.875157 3.838152 42 H 5.317831 6.094004 5.431359 6.189481 6.109389 43 H 4.862909 5.049457 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193518 2.810901 4.225622 45 H 3.309841 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172246 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704985 27 C 4.868738 7.214201 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750648 8.692784 29 C 6.577139 8.977075 8.523888 12.808934 9.494790 30 C 5.864820 8.201986 7.933821 12.641439 9.044799 31 C 4.514052 6.830261 6.574603 11.406288 7.713077 32 H 6.759462 7.928156 7.032786 8.803396 7.107628 33 H 5.676760 7.563839 7.156548 11.194092 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236019 9.646338 6.839397 42 H 7.644925 10.048592 9.603846 13.824030 10.567394 43 H 6.510145 8.765873 8.639110 13.541961 9.826087 44 H 3.359002 5.079784 4.953022 9.799769 6.063347 45 H 2.559324 3.872746 3.486411 8.044743 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050028 47 H 2.702896 4.532621 4.420898 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967895 8.999531 8.949006 7.849212 6.649382 27 C 8.626745 9.520299 9.268238 8.057028 6.988824 28 C 10.013042 10.904591 10.627081 9.395071 8.353976 29 C 10.780093 11.772780 11.621965 10.443723 9.319230 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911928 10.034651 10.110673 9.076478 7.823895 32 H 7.867468 8.299729 8.023355 7.273102 6.785118 33 H 9.013163 9.971215 10.031250 9.140868 8.092029 34 H 5.029539 5.920318 5.767781 4.661051 3.470595 35 H 6.797985 8.064121 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290471 4.290571 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173973 8.951194 8.567425 7.305160 6.340686 42 H 11.858652 12.838874 12.658547 11.460488 10.359555 43 H 11.003394 12.152337 12.248318 11.207786 9.956579 44 H 7.008913 8.164292 8.484999 7.726826 6.498054 45 H 5.334542 6.432044 6.740162 6.042628 4.862019 46 H 6.414540 7.393460 7.255447 6.089001 4.861687 47 H 6.811011 7.960329 8.092218 7.109951 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506549 5.411277 6.186166 6.971285 7.045966 33 H 3.029877 3.510030 3.877421 3.859450 3.416730 34 H 3.192567 3.612371 4.998971 5.878813 5.632069 35 H 2.761921 4.048134 5.009176 5.062400 4.102053 36 H 7.271801 8.289872 9.586883 10.019057 9.199671 37 H 8.272333 9.073238 10.446636 11.099619 10.462031 38 H 9.975152 10.539347 11.924633 12.764109 12.310563 39 H 8.075045 8.096453 9.378547 10.519669 10.509922 40 H 5.840154 6.067107 7.410090 8.421881 8.264977 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465036 5.683900 6.108660 5.413906 46 H 3.330014 3.685452 4.785987 5.491123 5.257611 47 H 4.009168 4.748928 5.679545 6.002374 5.433431 48 H 2.665079 3.207646 3.966903 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362699 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986964 4.937417 0.000000 35 H 2.822264 7.099925 4.713167 3.478063 0.000000 36 H 7.829449 8.733360 8.487917 5.171036 5.219397 37 H 9.082589 8.327741 9.187043 5.558407 6.815498 38 H 10.966888 9.048672 10.807338 6.942573 8.936775 39 H 9.374136 7.326239 9.422368 4.961474 8.060636 40 H 7.073683 6.437654 7.516825 2.702915 5.604245 41 H 3.371253 5.057039 4.095686 3.176299 4.531468 42 H 3.392062 7.728215 4.621484 6.934236 6.071576 43 H 2.137780 7.850326 3.939597 6.552772 4.572898 44 H 2.797606 5.163370 2.683812 3.641946 2.564589 45 H 4.096520 4.613896 3.792837 2.552913 3.055813 46 H 4.260038 7.310677 6.159194 2.615243 3.063802 47 H 4.433247 8.530171 6.745736 3.861946 2.517265 48 H 3.079505 7.764846 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963954 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185292 8.731770 9.991254 7.242776 5.377113 42 H 11.087190 12.184141 13.834689 11.494193 9.442577 43 H 9.715103 11.114767 13.068675 11.478332 9.188117 44 H 5.965664 7.011489 8.965231 8.253491 6.074760 45 H 4.771480 5.428513 7.244079 6.627496 4.575420 46 H 5.813911 6.860715 8.424548 6.308438 3.967556 47 H 5.432654 7.011762 8.900363 7.515217 5.116887 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510140 0.000000 45 H 4.539573 7.164290 6.067817 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916953 6.925601 6.014275 4.911073 4.845059 48 H 3.563131 5.188298 4.585998 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573705901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029633183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000020 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2428 95. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000232 -0.000003030 -0.000001883 2 9 -0.000000472 -0.000001611 -0.000001024 3 9 0.000002200 0.000002602 0.000001230 4 8 0.000000604 0.000000861 0.000000150 5 7 -0.000002071 0.000000995 0.000000664 6 7 -0.000002029 0.000001348 0.000001335 7 7 -0.000002998 0.000002224 0.000001724 8 7 0.000000304 -0.000000877 -0.000000608 9 7 0.000000085 0.000002028 0.000001206 10 6 -0.000002741 0.000002147 0.000002128 11 6 -0.000002438 0.000001059 0.000001172 12 6 -0.000001457 -0.000000532 -0.000000010 13 6 0.000000229 -0.000000077 -0.000000189 14 6 0.000000725 -0.000001359 -0.000000908 15 6 0.000002314 -0.000001045 -0.000001028 16 6 0.000000369 -0.000001698 -0.000001142 17 6 -0.000000415 -0.000002486 -0.000001645 18 6 0.000000104 -0.000001428 -0.000000825 19 6 0.000000210 0.000001380 0.000000944 20 6 0.000000042 -0.000000655 -0.000000350 21 6 -0.000000715 -0.000000998 -0.000000679 22 6 -0.000000495 -0.000000431 -0.000000151 23 6 -0.000000064 0.000000783 0.000000495 24 6 0.000000768 0.000001111 0.000000559 25 6 0.000000759 0.000000390 0.000000137 26 6 0.000000527 0.000000165 0.000000066 27 6 0.000001237 0.000001241 0.000000542 28 6 0.000001288 0.000001573 0.000000921 29 6 0.000001166 0.000000853 0.000000281 30 6 0.000000512 -0.000000255 -0.000000235 31 6 0.000000040 -0.000000527 -0.000000323 32 1 -0.000002965 0.000003090 0.000002459 33 1 -0.000002245 0.000000671 0.000000909 34 1 0.000000583 0.000000349 0.000000319 35 1 0.000000333 -0.000001997 -0.000001331 36 1 -0.000000642 -0.000003150 -0.000001834 37 1 -0.000001299 -0.000001845 -0.000000964 38 1 -0.000001218 -0.000000649 -0.000000201 39 1 0.000001381 0.000001932 0.000001011 40 1 0.000001316 0.000000719 0.000000213 41 1 0.000001445 0.000001831 0.000000918 42 1 0.000001347 0.000001117 0.000000495 43 1 0.000000130 -0.000000836 -0.000000558 44 1 -0.000001842 -0.000001036 -0.000000376 45 1 -0.000001705 -0.000000546 -0.000000048 46 1 0.000002711 -0.000000446 -0.000000761 47 1 0.000002715 -0.000001978 -0.000001728 48 1 0.000002599 -0.000000978 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000048 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 66 DE= -3.77D-11 DEPred=-1.13D-11 R= 3.34D+00 Trust test= 3.34D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00298 0.00338 0.00469 0.00684 Eigenvalues --- 0.00878 0.00967 0.01501 0.01596 0.01655 Eigenvalues --- 0.01810 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02293 0.02438 Eigenvalues --- 0.02491 0.02594 0.03058 0.03390 0.04687 Eigenvalues --- 0.04801 0.04903 0.05256 0.05493 0.05554 Eigenvalues --- 0.05636 0.06051 0.06229 0.06728 0.07251 Eigenvalues --- 0.07309 0.08470 0.08498 0.09367 0.12736 Eigenvalues --- 0.15097 0.15701 0.15768 0.15911 0.15986 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16027 0.16100 0.16155 0.16960 0.18534 Eigenvalues --- 0.19249 0.20643 0.21245 0.22013 0.22160 Eigenvalues --- 0.22664 0.22961 0.23410 0.23735 0.23976 Eigenvalues --- 0.24322 0.24730 0.24944 0.24978 0.25042 Eigenvalues --- 0.25201 0.25465 0.25821 0.25981 0.27217 Eigenvalues --- 0.27974 0.29227 0.29664 0.30189 0.30515 Eigenvalues --- 0.31862 0.33585 0.34390 0.34458 0.34583 Eigenvalues --- 0.34605 0.34810 0.34884 0.34973 0.35297 Eigenvalues --- 0.35362 0.35389 0.35421 0.35431 0.35455 Eigenvalues --- 0.35658 0.35917 0.36019 0.36620 0.37181 Eigenvalues --- 0.40881 0.41431 0.42169 0.42302 0.42810 Eigenvalues --- 0.42991 0.43767 0.45378 0.46271 0.46511 Eigenvalues --- 0.46778 0.47002 0.47185 0.47336 0.47781 Eigenvalues --- 0.48055 0.48319 0.49529 0.51470 0.52297 Eigenvalues --- 0.52884 0.54232 0.54754 0.56107 0.59513 Eigenvalues --- 0.63907 0.67508 1.25850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.05362816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34895762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 -0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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D121 3.13077 0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.229471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706577 2 9 0 -2.013902 10.796820 2.824169 3 9 0 2.464226 9.475803 0.054687 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082880 11.160502 5.095208 6 7 0 2.109130 10.876173 5.923565 7 7 0 2.699876 12.491264 4.453078 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814890 4.263590 11.912351 10 6 0 3.051018 11.701034 5.500382 11 6 0 1.453046 12.115844 4.224254 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322159 4.372803 15 6 0 -1.376693 7.099890 3.447590 16 6 0 -1.519711 7.874378 5.800286 17 6 0 -2.201389 7.296839 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735888 11.210894 20 6 0 0.111700 6.450421 8.664228 21 6 0 -0.089875 6.417076 10.052485 22 6 0 0.857224 5.852491 10.892014 23 6 0 2.034406 5.315557 10.349295 24 6 0 2.251684 5.350559 8.964497 25 6 0 1.295001 5.914456 8.134171 26 6 0 0.063132 9.644427 2.769080 27 6 0 1.203946 9.323248 2.033710 28 6 0 1.350989 9.800107 0.739063 29 6 0 0.394719 10.599315 0.128563 30 6 0 -0.748826 10.926074 0.851648 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024542 11.737383 5.970427 33 1 0 0.791156 12.502621 3.462586 34 1 0 0.849608 7.941600 5.352551 35 1 0 -2.242405 8.956944 4.125576 36 1 0 -2.739525 7.104588 8.979828 37 1 0 -0.985638 6.851693 10.484774 38 1 0 0.697454 5.832042 11.965098 39 1 0 3.163566 4.934056 8.548898 40 1 0 1.454362 5.936677 7.061477 41 1 0 1.972798 8.705785 2.481432 42 1 0 0.543999 10.955182 -0.885120 43 1 0 -1.529215 11.547650 0.425439 44 1 0 -0.975087 11.056992 4.874440 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498531 6.482906 3.651314 47 1 0 -2.273877 6.495020 3.601591 48 1 0 -1.346507 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414363 3.857453 5.491191 2.828179 0.000000 6 N 5.918662 5.158677 6.044076 3.047588 1.349151 7 N 7.604248 5.267275 5.338012 4.417413 2.190420 8 N 2.553787 5.229363 7.394255 2.726773 4.352102 9 N 9.344814 12.619547 13.022890 8.918358 10.074955 10 C 7.199029 5.799408 5.911985 3.990908 2.080843 11 C 6.558806 3.964819 5.037617 3.754221 1.344717 12 C 4.052405 3.005697 5.794459 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985707 5.900316 2.441686 3.831635 15 C 3.744836 3.802891 5.648842 2.946972 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302493 9.520254 4.940032 5.875120 18 C 2.541726 6.310523 8.754308 4.025744 5.293925 19 C 8.184067 11.505282 12.133925 7.885542 9.078219 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667906 10.762676 5.995793 6.960606 22 C 6.075047 9.888371 11.539432 6.874198 7.863133 23 C 6.759568 10.151874 11.111765 6.676144 7.916704 24 C 6.290301 9.249897 9.820769 5.529119 7.077636 25 C 4.973003 7.936148 8.906646 4.399959 6.066407 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423559 3.626401 2.351194 2.647351 3.572524 28 C 7.602523 4.082106 1.346418 4.033786 4.571494 29 C 7.848566 3.620325 2.355970 4.946636 5.045400 30 C 6.926737 2.346904 3.614158 4.797021 4.627948 31 C 5.594078 1.355625 4.073139 3.684588 3.621763 32 H 7.994055 6.873602 6.522677 4.708326 3.122848 33 H 6.728611 3.344500 4.855364 4.247165 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237587 35 H 2.859032 2.265175 6.244495 3.361237 4.105286 36 H 2.451018 7.214655 10.599991 6.001378 6.793488 37 H 4.426877 8.677916 11.294876 6.499514 7.203611 38 H 6.776610 10.749747 12.579999 7.892962 8.702668 39 H 7.115643 9.692816 9.657544 5.724756 7.417941 40 H 4.911213 7.321518 7.914566 3.567137 5.593976 41 H 6.561618 4.514828 2.592975 2.248643 3.694512 42 H 8.887387 4.508520 2.599822 5.991507 6.008068 43 H 7.368713 2.559799 4.514153 5.767060 5.364668 44 H 4.108302 2.313101 6.128544 3.364951 2.072361 45 H 3.472939 3.844879 6.735544 2.717476 2.046572 46 H 4.221833 4.646544 5.538148 2.604292 5.144472 47 H 3.518557 4.379207 6.626855 3.933373 5.938470 48 H 4.646110 3.475038 4.927584 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390496 0.000000 9 N 9.083030 11.161480 7.616852 0.000000 10 C 1.321603 1.358164 5.710062 9.849489 0.000000 11 C 2.203381 1.322076 5.622092 11.240242 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342523 2.936185 9.932447 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704536 6.833472 3.156238 10.327116 6.707392 16 C 4.711099 6.398088 1.304307 8.879927 5.968652 17 C 5.997144 8.001864 2.305017 7.760174 7.317606 18 C 5.207992 7.321521 1.376173 6.856095 6.512307 19 C 8.153605 10.291445 6.471179 1.163359 9.006910 20 C 5.575682 7.805397 2.454857 5.389448 6.798415 21 C 6.462750 8.719624 3.724412 4.831542 7.648991 22 C 7.175662 9.430195 4.867730 3.509057 8.251538 23 C 7.107258 9.311230 5.075044 2.592278 8.082065 24 C 6.308723 8.458336 4.238823 3.509268 7.277881 25 C 5.492561 7.666716 2.858268 4.832168 6.595827 26 C 3.956524 4.229982 4.394268 11.252933 4.540606 27 C 4.285080 4.257637 5.156893 11.401961 4.591661 28 C 5.348996 4.780766 6.511810 12.710869 5.401275 29 C 6.049621 5.253061 7.185872 13.809296 6.093123 30 C 5.821919 5.226247 6.663021 13.695085 6.053932 31 C 4.845261 4.734379 5.331328 12.482713 5.328026 32 H 2.100639 2.150681 6.335915 9.550288 1.081672 33 H 3.230915 2.150446 6.104126 12.182904 3.146765 34 H 3.244098 4.993194 1.871396 8.084036 4.359060 35 H 5.084492 6.084802 3.317761 10.924846 6.118859 36 H 6.861126 8.893528 3.349020 7.722132 8.170939 37 H 6.824855 9.042629 4.066017 5.637493 8.040824 38 H 7.996012 10.236474 5.828107 3.490162 9.043057 39 H 6.581258 8.608260 4.881063 3.490927 7.422810 40 H 5.110987 7.163635 2.511487 5.648211 6.181759 41 H 4.071542 4.329651 4.902119 10.586248 4.387269 42 H 6.986707 5.958499 8.262183 14.807140 6.900440 43 H 6.627052 5.915868 7.425732 14.613902 6.837916 44 H 3.262783 3.967371 4.052492 10.891574 4.125059 45 H 2.527675 4.201175 2.745724 9.134519 3.762867 46 H 5.591405 6.853685 2.959012 9.579964 6.576260 47 H 6.617916 7.836976 3.472763 10.541399 7.685212 48 H 6.028814 6.809967 4.157433 11.270750 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741677 2.544878 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732661 4.781255 3.914684 4.691806 18 C 6.620005 4.331805 4.226513 3.661932 4.345186 19 C 10.282002 8.883465 8.850534 8.888886 9.227825 20 C 7.321857 5.299507 5.225499 4.916064 5.463555 21 C 8.296074 6.323454 6.462045 6.129622 6.763636 22 C 9.167531 7.399491 7.522732 7.323844 7.871838 23 C 9.170496 7.597957 7.554992 7.514543 7.902719 24 C 8.299205 6.772826 6.532834 6.569519 6.830925 25 C 7.332779 5.582694 5.284214 5.209739 5.523337 26 C 3.187051 2.502834 1.520207 2.534759 3.001356 27 C 3.557966 3.558815 2.529397 3.631769 3.688099 28 C 4.185643 4.691620 3.804263 4.784179 4.697609 29 C 4.493841 5.048852 4.347037 5.135733 5.138076 30 C 4.199793 4.366737 3.844403 4.425716 4.666135 31 C 3.551192 3.092113 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157494 6.596033 7.552774 33 H 1.080664 2.847509 3.526881 4.801231 5.821451 34 H 4.365948 2.663782 1.921354 2.471825 3.048568 35 H 4.862586 2.744968 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535372 6.468683 6.753616 6.299210 7.052410 38 H 9.998888 8.254127 8.482632 8.257794 8.857622 39 H 8.556080 7.242485 6.880338 7.045019 7.164365 40 H 6.799408 5.117501 4.578756 4.582177 4.735833 41 H 3.864721 3.802703 2.723000 3.875160 3.838158 42 H 5.317820 6.094002 5.431359 6.189484 6.109395 43 H 4.862892 5.049458 4.694525 5.099561 5.379519 44 H 2.727589 1.090503 2.193517 2.810896 4.225618 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988898 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868739 7.214200 6.515732 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750645 8.692782 29 C 6.577140 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641438 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713077 32 H 6.759475 7.928174 7.032810 8.803446 7.107662 33 H 5.676758 7.563825 7.156547 11.194112 8.009236 34 H 2.412189 4.131126 3.107943 7.020672 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631246 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889136 7.110087 6.236017 9.646334 6.839395 42 H 7.644927 10.048592 9.603845 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541961 9.826087 44 H 3.358994 5.079768 4.953012 9.799767 6.063340 45 H 2.559328 3.872740 3.486409 8.044741 4.415801 46 H 2.756281 4.797672 4.168664 8.517684 5.050024 47 H 2.702897 4.532628 4.420901 9.432835 5.596719 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949005 7.849219 6.649390 27 C 8.626734 9.520289 9.268236 8.057035 6.988833 28 C 10.013031 10.904580 10.627078 9.395077 8.353983 29 C 10.780083 11.772771 11.621964 10.443730 9.319238 30 C 10.267457 11.363520 11.376711 10.291148 9.073516 31 C 8.911919 10.034643 10.110672 9.076485 7.823903 32 H 7.867483 8.299751 8.023401 7.273169 6.785180 33 H 9.013148 9.971208 10.031267 9.140905 8.092064 34 H 5.029530 5.920311 5.767780 4.661058 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940053 4.261550 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567421 7.305166 6.340694 42 H 11.858642 12.838865 12.658545 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956587 44 H 7.008892 8.164275 8.484996 7.726836 6.498063 45 H 5.334524 6.432029 6.740160 6.042640 4.862033 46 H 6.414540 7.393459 7.255440 6.088990 4.861677 47 H 6.811018 7.960333 8.092214 7.109940 5.798123 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506529 5.411243 6.186121 6.971241 7.045932 33 H 3.029892 3.510056 3.877444 3.859462 3.416729 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446618 11.099602 10.462015 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075059 8.096467 9.378560 10.519683 10.509935 40 H 5.840172 6.067126 7.410108 8.421897 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977914 4.908332 4.960765 4.031276 45 H 3.453177 4.465032 5.683896 6.108659 5.413908 46 H 3.330017 3.685459 4.785994 5.491129 5.257615 47 H 4.009170 4.748933 5.679552 6.002380 5.433434 48 H 2.665080 3.207652 3.966910 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362676 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986978 4.937438 0.000000 35 H 2.822265 7.099925 4.713159 3.478064 0.000000 36 H 7.829447 8.733377 8.487899 5.171035 5.219397 37 H 9.082573 8.327736 9.187007 5.558393 6.815492 38 H 10.966876 9.048682 10.807318 6.942562 8.936772 39 H 9.374149 7.326326 9.422424 4.961487 8.060640 40 H 7.073698 6.437733 7.516880 2.702938 5.604249 41 H 3.371253 5.057008 4.095717 3.176297 4.531470 42 H 3.392062 7.728166 4.621493 6.934235 6.071579 43 H 2.137780 7.850293 3.939587 6.552772 4.572900 44 H 2.797610 5.163372 2.683801 3.641946 2.564585 45 H 4.096524 4.613902 3.792832 2.552914 3.055821 46 H 4.260039 7.310677 6.159210 2.615238 3.063802 47 H 4.433248 8.530172 6.745740 3.861944 2.517264 48 H 3.079506 7.764835 5.621639 3.716988 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731751 9.991238 7.242791 5.377133 42 H 11.087191 12.184125 13.834675 11.494206 9.442593 43 H 9.715102 11.114751 13.068663 11.478345 9.188131 44 H 5.965647 7.011455 8.965207 8.253510 6.074783 45 H 4.771472 5.428482 7.244056 6.627516 4.575448 46 H 5.813915 6.860718 8.424548 6.308424 3.967540 47 H 5.432664 7.011774 8.900371 7.515200 5.116866 48 H 6.732063 8.111575 9.907311 8.017843 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957392 4.510145 0.000000 45 H 4.539567 7.164288 6.067821 1.773145 0.000000 46 H 3.523816 6.455025 6.092635 4.758719 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845064 48 H 3.563137 5.188304 4.586000 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574163249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030090293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000016 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3336 928. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000233 -0.000003007 -0.000001845 2 9 -0.000000472 -0.000001619 -0.000000890 3 9 0.000002126 0.000002601 0.000001283 4 8 0.000000676 0.000000675 0.000000458 5 7 -0.000002135 0.000000556 0.000000906 6 7 -0.000002312 0.000001532 0.000001268 7 7 -0.000002633 0.000002132 0.000001937 8 7 0.000000427 -0.000000849 -0.000000718 9 7 0.000000136 0.000001999 0.000001244 10 6 -0.000002732 0.000002375 0.000001856 11 6 -0.000002389 0.000001093 0.000001169 12 6 -0.000001388 -0.000000319 -0.000000017 13 6 0.000000046 -0.000000175 -0.000000128 14 6 0.000000798 -0.000001250 -0.000000980 15 6 0.000002274 -0.000001177 -0.000001159 16 6 0.000000445 -0.000001665 -0.000001055 17 6 -0.000000368 -0.000002552 -0.000001544 18 6 0.000000006 -0.000001377 -0.000000863 19 6 0.000000093 0.000001442 0.000000888 20 6 0.000000027 -0.000000663 -0.000000470 21 6 -0.000000694 -0.000001063 -0.000000500 22 6 -0.000000718 -0.000000345 -0.000000111 23 6 0.000000151 0.000000686 0.000000429 24 6 0.000000809 0.000001120 0.000000576 25 6 0.000000785 0.000000443 0.000000126 26 6 0.000000464 0.000000164 -0.000000009 27 6 0.000001171 0.000001240 0.000000603 28 6 0.000001458 0.000001579 0.000000721 29 6 0.000001125 0.000000840 0.000000327 30 6 0.000000431 -0.000000239 -0.000000204 31 6 0.000000146 -0.000000554 -0.000000379 32 1 -0.000003034 0.000003058 0.000002463 33 1 -0.000002342 0.000000721 0.000000780 34 1 0.000000562 0.000000471 0.000000173 35 1 0.000000354 -0.000001977 -0.000001333 36 1 -0.000000716 -0.000003127 -0.000001882 37 1 -0.000001290 -0.000001887 -0.000000954 38 1 -0.000001235 -0.000000663 -0.000000200 39 1 0.000001386 0.000001958 0.000000989 40 1 0.000001346 0.000000715 0.000000227 41 1 0.000001453 0.000001840 0.000000904 42 1 0.000001362 0.000001120 0.000000467 43 1 0.000000152 -0.000000838 -0.000000557 44 1 -0.000001858 -0.000001011 -0.000000330 45 1 -0.000001708 -0.000000653 -0.000000131 46 1 0.000002717 -0.000000438 -0.000000749 47 1 0.000002735 -0.000001935 -0.000001706 48 1 0.000002597 -0.000000979 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000032 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 DE= -5.46D-12 DEPred=-9.23D-12 R= 5.91D-01 Trust test= 5.91D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00223 0.00288 0.00324 0.00449 0.00738 Eigenvalues --- 0.00870 0.00964 0.01496 0.01594 0.01656 Eigenvalues --- 0.01810 0.01904 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02287 0.02293 0.02442 Eigenvalues --- 0.02490 0.02575 0.03054 0.03391 0.04683 Eigenvalues --- 0.04798 0.04896 0.05263 0.05501 0.05561 Eigenvalues --- 0.05636 0.06060 0.06239 0.06745 0.07270 Eigenvalues --- 0.07333 0.08466 0.08504 0.09365 0.12753 Eigenvalues --- 0.15262 0.15712 0.15780 0.15918 0.15986 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16028 0.16098 0.16167 0.17030 0.18562 Eigenvalues --- 0.19346 0.20649 0.21279 0.22015 0.22162 Eigenvalues --- 0.22658 0.22961 0.23427 0.23716 0.23979 Eigenvalues --- 0.24313 0.24728 0.24944 0.24983 0.25044 Eigenvalues --- 0.25215 0.25479 0.25819 0.25971 0.27231 Eigenvalues --- 0.27906 0.29223 0.29677 0.30188 0.30538 Eigenvalues --- 0.31907 0.33578 0.34394 0.34459 0.34597 Eigenvalues --- 0.34608 0.34814 0.34895 0.34970 0.35298 Eigenvalues --- 0.35363 0.35389 0.35425 0.35430 0.35456 Eigenvalues --- 0.35658 0.35916 0.36036 0.36616 0.37189 Eigenvalues --- 0.40881 0.41427 0.42206 0.42308 0.42794 Eigenvalues --- 0.42995 0.43811 0.45378 0.46293 0.46529 Eigenvalues --- 0.46812 0.47022 0.47182 0.47353 0.47802 Eigenvalues --- 0.48048 0.48380 0.49520 0.51658 0.52360 Eigenvalues --- 0.52884 0.54219 0.54692 0.56111 0.59475 Eigenvalues --- 0.64109 0.67610 1.25864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.69942961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22584998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 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-0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.007147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984556 6.706574 2 9 0 -2.013902 10.796828 2.824172 3 9 0 2.464209 9.475790 0.054674 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160496 5.095213 6 7 0 2.109123 10.876168 5.923588 7 7 0 2.699905 12.491236 4.453089 8 7 0 -0.529462 7.361486 6.476717 9 7 0 3.814897 4.263607 11.912354 10 6 0 3.051024 11.701016 5.500408 11 6 0 1.453075 12.115824 4.224252 12 6 0 -0.144419 10.404217 5.144750 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099895 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296832 8.062142 18 6 0 -0.888186 7.035689 7.764749 19 6 0 3.015962 4.735903 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089887 6.417054 10.052481 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315568 10.349295 24 6 0 2.251702 5.350595 8.964500 25 6 0 1.295016 5.914487 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350976 9.800099 0.739054 29 6 0 0.394707 10.599311 0.128556 30 6 0 -0.748834 10.926075 0.851646 31 6 0 -0.893632 10.448153 2.145099 32 1 0 4.024542 11.737362 5.970467 33 1 0 0.791198 12.502598 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956951 4.125578 36 1 0 -2.739530 7.104577 8.979822 37 1 0 -0.985662 6.851648 10.484769 38 1 0 0.697433 5.832003 11.965094 39 1 0 3.163594 4.934114 8.548903 40 1 0 1.454388 5.936727 7.061482 41 1 0 1.972789 8.705779 2.481422 42 1 0 0.543984 10.955175 -0.885128 43 1 0 -1.529222 11.547654 0.425440 44 1 0 -0.975080 11.057002 4.874434 45 1 0 -0.276064 10.079115 6.177952 46 1 0 -0.498537 6.482911 3.651310 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796116 0.000000 5 N 5.414368 3.857458 5.491204 2.828172 0.000000 6 N 5.918656 5.158682 6.044113 3.047591 1.349150 7 N 7.604255 5.267292 5.338026 4.417396 2.190420 8 N 2.553787 5.229361 7.394254 2.726772 4.352092 9 N 9.344814 12.619545 13.022894 8.918358 10.074937 10 C 7.199026 5.799420 5.912022 3.990902 2.080843 11 C 6.558818 3.964833 5.037614 3.754202 1.344717 12 C 4.052414 3.005693 5.794463 2.422955 1.442461 13 C 4.016652 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302496 9.520254 4.940034 5.875122 18 C 2.541726 6.310523 8.754308 4.025745 5.293920 19 C 8.184068 11.505280 12.133929 7.885542 9.078202 20 C 3.979944 7.583907 9.423987 4.683237 5.988809 21 C 4.700435 8.667913 10.762687 5.995803 6.960614 22 C 6.075046 9.888376 11.539443 6.874206 7.863136 23 C 6.759568 10.151873 11.111769 6.676144 7.916689 24 C 6.290302 9.249889 9.820763 5.529110 7.077602 25 C 4.973005 7.936139 8.906639 4.399948 6.066374 26 C 5.254861 2.375945 3.627894 2.357730 2.957919 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033788 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045414 30 C 6.926738 2.346905 3.614158 4.797022 4.627960 31 C 5.594080 1.355625 4.073139 3.684589 3.621772 32 H 7.994047 6.873614 6.522726 4.708323 3.122847 33 H 6.728631 3.344516 4.855336 4.247141 2.133505 34 H 4.076664 4.769137 5.747013 0.978883 3.237576 35 H 2.859032 2.265176 6.244492 3.361237 4.105287 36 H 2.451017 7.214657 10.599992 6.001381 6.793492 37 H 4.426876 8.677930 11.294893 6.499530 7.203637 38 H 6.776609 10.749756 12.580015 7.892974 8.702681 39 H 7.115645 9.692803 9.657530 5.724739 7.417894 40 H 4.911216 7.321503 7.914548 3.567112 5.593924 41 H 6.561618 4.514828 2.592975 2.248646 3.694518 42 H 8.887387 4.508521 2.599822 5.991508 6.008082 43 H 7.368714 2.559799 4.514153 5.767061 5.364680 44 H 4.108320 2.313096 6.128542 3.364951 2.072362 45 H 3.472943 3.844870 6.735549 2.717478 2.046571 46 H 4.221828 4.646544 5.538139 2.604294 5.144469 47 H 3.518547 4.379209 6.626847 3.933375 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429568 6.390479 0.000000 9 N 9.083003 11.161439 7.616853 0.000000 10 C 1.321603 1.358164 5.710042 9.849446 0.000000 11 C 2.203381 1.322076 5.622080 11.240214 2.086644 12 C 2.430592 3.595028 3.343741 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327122 6.707393 16 C 4.711090 6.398082 1.304306 8.879927 5.968642 17 C 5.997132 8.001863 2.305017 7.760174 7.317595 18 C 5.207976 7.321509 1.376174 6.856096 6.512288 19 C 8.153578 10.291406 6.471179 1.163359 9.006869 20 C 5.575662 7.805376 2.454857 5.389449 6.798388 21 C 6.462747 8.719623 3.724415 4.831541 7.648984 22 C 7.175655 9.430186 4.867731 3.509057 8.251524 23 C 7.107232 9.311195 5.075045 2.592278 8.082027 24 C 6.308679 8.458278 4.238822 3.509268 7.277822 25 C 5.492516 7.666663 2.858267 4.832168 6.595771 26 C 3.956542 4.229989 4.394267 11.252934 4.540622 27 C 4.285108 4.257644 5.156893 11.401964 4.591686 28 C 5.349028 4.780783 6.511809 12.710872 5.401309 29 C 6.049650 5.253085 7.185871 13.809298 6.093157 30 C 5.821941 5.226272 6.663021 13.695085 6.053960 31 C 4.845277 4.734397 5.331327 12.482713 5.328046 32 H 2.100639 2.150680 6.335892 9.550234 1.081672 33 H 3.230915 2.150446 6.104118 12.182880 3.146765 34 H 3.244091 4.993173 1.871395 8.084037 4.359045 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861115 8.893529 3.349020 7.722134 8.170929 37 H 6.824868 9.042650 4.066022 5.637492 8.040837 38 H 7.996015 10.236478 5.828110 3.490161 9.043056 39 H 6.581200 8.608182 4.881061 3.490927 7.422732 40 H 5.110926 7.163562 2.511483 5.648211 6.181685 41 H 4.071571 4.329649 4.902119 10.586252 4.387290 42 H 6.986738 5.958527 8.262182 14.807143 6.900478 43 H 6.627072 5.915896 7.425731 14.613902 6.837944 44 H 3.262780 3.967376 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134520 3.762863 46 H 5.591408 6.853675 2.959016 9.579972 6.576258 47 H 6.617915 7.836973 3.472765 10.541405 7.685211 48 H 6.028824 6.809968 4.157436 11.270756 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544877 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732669 4.781259 3.914684 4.691802 18 C 6.620000 4.331809 4.226515 3.661933 4.345186 19 C 10.281976 8.883463 8.850535 8.888888 9.227831 20 C 7.321845 5.299509 5.225500 4.916065 5.463558 21 C 8.296082 6.323470 6.462055 6.129625 6.763635 22 C 9.167531 7.399504 7.522740 7.323847 7.871839 23 C 9.170474 7.597956 7.554992 7.514545 7.902724 24 C 8.299161 6.772812 6.532826 6.569519 6.830933 25 C 7.332738 5.582679 5.284205 5.209737 5.523345 26 C 3.187050 2.502834 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529398 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493849 5.048853 4.347037 5.135730 5.138071 30 C 4.199806 4.366737 3.844403 4.425715 4.666132 31 C 3.551202 3.092112 2.557070 3.118737 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552775 33 H 1.080664 2.847510 3.526871 4.801230 5.821443 34 H 4.365929 2.663780 1.921353 2.471825 3.048572 35 H 4.862592 2.744966 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535400 6.468712 6.753633 6.299216 7.052407 38 H 9.998901 8.254147 8.482645 8.257798 8.857622 39 H 8.556018 7.242461 6.880324 7.045017 7.164376 40 H 6.799347 5.117471 4.578737 4.582174 4.735846 41 H 3.864709 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109389 43 H 4.862910 5.049457 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193518 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692784 29 C 6.577139 8.977076 8.523888 12.808933 9.494790 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514052 6.830261 6.574604 11.406287 7.713077 32 H 6.759462 7.928156 7.032786 8.803394 7.107628 33 H 5.676760 7.563839 7.156548 11.194091 8.009229 34 H 2.412189 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942283 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236019 9.646338 6.839397 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510145 8.765873 8.639110 13.541961 9.826087 44 H 3.359003 5.079784 4.953023 9.799768 6.063347 45 H 2.559325 3.872746 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050028 47 H 2.702896 4.532621 4.420899 9.432840 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626745 9.520299 9.268238 8.057028 6.988824 28 C 10.013042 10.904590 10.627080 9.395070 8.353976 29 C 10.780092 11.772780 11.621965 10.443723 9.319230 30 C 10.267466 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034650 10.110672 9.076478 7.823894 32 H 7.867467 8.299728 8.023353 7.273100 6.785116 33 H 9.013162 9.971214 10.031249 9.140867 8.092028 34 H 5.029539 5.920318 5.767781 4.661050 3.470595 35 H 6.797985 8.064120 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173973 8.951194 8.567424 7.305159 6.340685 42 H 11.858652 12.838874 12.658546 11.460488 10.359555 43 H 11.003394 12.152336 12.248317 11.207786 9.956579 44 H 7.008913 8.164292 8.484999 7.726826 6.498053 45 H 5.334542 6.432043 6.740162 6.042628 4.862019 46 H 6.414540 7.393461 7.255447 6.089001 4.861688 47 H 6.811012 7.960329 8.092218 7.109952 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506548 5.411275 6.186164 6.971283 7.045965 33 H 3.029877 3.510030 3.877421 3.859450 3.416730 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102053 36 H 7.271801 8.289872 9.586884 10.019057 9.199672 37 H 8.272333 9.073238 10.446636 11.099619 10.462031 38 H 9.975152 10.539347 11.924633 12.764109 12.310563 39 H 8.075044 8.096453 9.378547 10.519669 10.509922 40 H 5.840154 6.067107 7.410090 8.421881 8.264977 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977913 4.908331 4.960761 4.031271 45 H 3.453177 4.465036 5.683899 6.108660 5.413906 46 H 3.330014 3.685453 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362698 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986963 4.937417 0.000000 35 H 2.822264 7.099925 4.713168 3.478063 0.000000 36 H 7.829450 8.733360 8.487917 5.171036 5.219397 37 H 9.082589 8.327740 9.187042 5.558407 6.815498 38 H 10.966887 9.048671 10.807337 6.942572 8.936775 39 H 9.374136 7.326236 9.422367 4.961474 8.060636 40 H 7.073683 6.437653 7.516825 2.702915 5.604245 41 H 3.371253 5.057037 4.095686 3.176299 4.531469 42 H 3.392062 7.728213 4.621484 6.934236 6.071577 43 H 2.137780 7.850326 3.939598 6.552772 4.572899 44 H 2.797606 5.163371 2.683812 3.641946 2.564589 45 H 4.096520 4.613896 3.792837 2.552914 3.055813 46 H 4.260038 7.310676 6.159194 2.615243 3.063802 47 H 4.433247 8.530170 6.745737 3.861946 2.517265 48 H 3.079505 7.764845 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185292 8.731769 9.991253 7.242776 5.377113 42 H 11.087191 12.184141 13.834689 11.494193 9.442577 43 H 9.715103 11.114767 13.068675 11.478331 9.188117 44 H 5.965665 7.011489 8.965231 8.253490 6.074760 45 H 4.771480 5.428513 7.244078 6.627495 4.575420 46 H 5.813911 6.860715 8.424549 6.308438 3.967556 47 H 5.432654 7.011762 8.900363 7.515217 5.116887 48 H 6.732058 8.111574 9.907312 8.017853 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957388 4.510140 0.000000 45 H 4.539573 7.164290 6.067817 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911073 4.845059 48 H 3.563132 5.188298 4.585998 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574090531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030017793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000015 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2769 367. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000178 -0.000003039 -0.000001879 2 9 -0.000000500 -0.000001608 -0.000000998 3 9 0.000002165 0.000002612 0.000001257 4 8 0.000000612 0.000000819 0.000000181 5 7 -0.000002077 0.000000903 0.000000712 6 7 -0.000002075 0.000001328 0.000001347 7 7 -0.000002950 0.000002143 0.000001859 8 7 0.000000377 -0.000000871 -0.000000656 9 7 0.000000141 0.000001994 0.000001255 10 6 -0.000002707 0.000002272 0.000001990 11 6 -0.000002420 0.000001127 0.000001119 12 6 -0.000001475 -0.000000479 -0.000000000 13 6 0.000000215 -0.000000109 -0.000000159 14 6 0.000000731 -0.000001361 -0.000000908 15 6 0.000002309 -0.000001074 -0.000001055 16 6 0.000000317 -0.000001656 -0.000001161 17 6 -0.000000439 -0.000002480 -0.000001617 18 6 0.000000038 -0.000001420 -0.000000809 19 6 -0.000000036 0.000001525 0.000000733 20 6 0.000000046 -0.000000662 -0.000000365 21 6 -0.000000700 -0.000001015 -0.000000576 22 6 -0.000000405 -0.000000469 -0.000000189 23 6 0.000000047 0.000000721 0.000000551 24 6 0.000000767 0.000001093 0.000000709 25 6 0.000000825 0.000000365 0.000000132 26 6 0.000000523 0.000000163 0.000000067 27 6 0.000001235 0.000001241 0.000000543 28 6 0.000001339 0.000001571 0.000000862 29 6 0.000001150 0.000000849 0.000000310 30 6 0.000000508 -0.000000253 -0.000000251 31 6 0.000000064 -0.000000524 -0.000000346 32 1 -0.000002993 0.000003070 0.000002467 33 1 -0.000002282 0.000000681 0.000000883 34 1 0.000000574 0.000000375 0.000000292 35 1 0.000000340 -0.000001995 -0.000001329 36 1 -0.000000646 -0.000003147 -0.000001845 37 1 -0.000001303 -0.000001832 -0.000000967 38 1 -0.000001230 -0.000000631 -0.000000229 39 1 0.000001347 0.000001938 0.000000996 40 1 0.000001308 0.000000712 0.000000194 41 1 0.000001450 0.000001830 0.000000923 42 1 0.000001351 0.000001118 0.000000494 43 1 0.000000135 -0.000000839 -0.000000557 44 1 -0.000001827 -0.000001028 -0.000000365 45 1 -0.000001707 -0.000000567 -0.000000048 46 1 0.000002713 -0.000000446 -0.000000759 47 1 0.000002721 -0.000001967 -0.000001724 48 1 0.000002599 -0.000000976 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000050 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 68 DE= -1.27D-11 DEPred=-7.01D-12 R= 1.82D+00 Trust test= 1.82D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00299 0.00347 0.00494 0.00665 Eigenvalues --- 0.00879 0.00969 0.01505 0.01599 0.01655 Eigenvalues --- 0.01810 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02294 0.02437 Eigenvalues --- 0.02491 0.02603 0.03060 0.03391 0.04688 Eigenvalues --- 0.04798 0.04912 0.05259 0.05490 0.05555 Eigenvalues --- 0.05636 0.06052 0.06246 0.06727 0.07234 Eigenvalues --- 0.07307 0.08467 0.08495 0.09367 0.12732 Eigenvalues --- 0.15107 0.15681 0.15768 0.15906 0.15986 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16027 0.16097 0.16156 0.16968 0.18542 Eigenvalues --- 0.19220 0.20687 0.21238 0.22010 0.22161 Eigenvalues --- 0.22669 0.22966 0.23412 0.23736 0.23969 Eigenvalues --- 0.24321 0.24728 0.24946 0.24978 0.25045 Eigenvalues --- 0.25206 0.25463 0.25821 0.25974 0.27225 Eigenvalues --- 0.27951 0.29285 0.29673 0.30191 0.30519 Eigenvalues --- 0.31853 0.33584 0.34383 0.34459 0.34577 Eigenvalues --- 0.34601 0.34814 0.34883 0.34972 0.35298 Eigenvalues --- 0.35362 0.35389 0.35425 0.35431 0.35455 Eigenvalues --- 0.35658 0.35917 0.36028 0.36624 0.37168 Eigenvalues --- 0.40610 0.41424 0.42206 0.42302 0.42886 Eigenvalues --- 0.42916 0.43767 0.45377 0.46350 0.46517 Eigenvalues --- 0.46792 0.47023 0.47178 0.47328 0.47788 Eigenvalues --- 0.48039 0.48316 0.49532 0.51486 0.52287 Eigenvalues --- 0.52909 0.54208 0.54725 0.56101 0.59464 Eigenvalues --- 0.63913 0.67534 1.25805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.19226811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35463437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 -0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A59 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 -0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 -0.00000 0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10986 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 3.13983 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0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.376965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995381 7.984565 6.706577 2 9 0 -2.013902 10.796817 2.824168 3 9 0 2.464228 9.475806 0.054689 4 8 0 1.049265 8.394190 4.507855 5 7 0 1.082878 11.160502 5.095208 6 7 0 2.109128 10.876174 5.923565 7 7 0 2.699872 12.491268 4.453079 8 7 0 -0.529462 7.361478 6.476716 9 7 0 3.814889 4.263587 11.912350 10 6 0 3.051015 11.701037 5.500382 11 6 0 1.453043 12.115846 4.224255 12 6 0 -0.144421 10.404212 5.144753 13 6 0 -0.083991 9.167698 4.205086 14 6 0 -1.387619 8.322157 4.372802 15 6 0 -1.376691 7.099888 3.447590 16 6 0 -1.519711 7.874377 5.800286 17 6 0 -2.201388 7.296842 8.062147 18 6 0 -0.888185 7.035689 7.764751 19 6 0 3.015956 4.735886 11.210892 20 6 0 0.111700 6.450421 8.664228 21 6 0 -0.089871 6.417083 10.052485 22 6 0 0.857228 5.852497 10.892014 23 6 0 2.034405 5.315555 10.349294 24 6 0 2.251680 5.350550 8.964495 25 6 0 1.294997 5.914447 8.134170 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323249 2.033711 28 6 0 1.350990 9.800108 0.739064 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748826 10.926074 0.851648 31 6 0 -0.893628 10.448148 2.145100 32 1 0 4.024539 11.737387 5.970428 33 1 0 0.791151 12.502623 3.462588 34 1 0 0.849608 7.941599 5.352551 35 1 0 -2.242404 8.956942 4.125575 36 1 0 -2.739524 7.104593 8.979829 37 1 0 -0.985630 6.851707 10.484775 38 1 0 0.697461 5.832054 11.965099 39 1 0 3.163558 4.934040 8.548896 40 1 0 1.454355 5.936663 7.061476 41 1 0 1.972800 8.705787 2.481433 42 1 0 0.544000 10.955183 -0.885119 43 1 0 -1.529215 11.547649 0.425439 44 1 0 -0.975088 11.056991 4.874440 45 1 0 -0.276059 10.079111 6.177956 46 1 0 -0.498528 6.482905 3.651315 47 1 0 -2.273874 6.495018 3.601590 48 1 0 -1.346504 7.412866 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893380 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621832 4.241511 4.796114 0.000000 5 N 5.414359 3.857452 5.491190 2.828179 0.000000 6 N 5.918659 5.158676 6.044074 3.047587 1.349151 7 N 7.604245 5.267275 5.338012 4.417415 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352102 9 N 9.344813 12.619547 13.022889 8.918358 10.074957 10 C 7.199026 5.799407 5.911983 3.990908 2.080843 11 C 6.558802 3.964819 5.037618 3.754223 1.344717 12 C 4.052402 3.005697 5.794458 2.422956 1.442461 13 C 4.016647 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744838 3.802891 5.648843 2.946972 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250791 17 C 1.714922 6.302492 9.520254 4.940031 5.875117 18 C 2.541726 6.310522 8.754308 4.025743 5.293924 19 C 8.184067 11.505282 12.133925 7.885542 9.078220 20 C 3.979944 7.583907 9.423986 4.683236 5.988819 21 C 4.700435 8.667903 10.762673 5.995790 6.960601 22 C 6.075047 9.888368 11.539430 6.874195 7.863129 23 C 6.759567 10.151874 11.111765 6.676144 7.916705 24 C 6.290301 9.249899 9.820772 5.529121 7.077642 25 C 4.973003 7.936150 8.906649 4.399962 6.066414 26 C 5.254858 2.375945 3.627894 2.357729 2.957911 27 C 6.423559 3.626401 2.351194 2.647351 3.572523 28 C 7.602523 4.082106 1.346418 4.033786 4.571493 29 C 7.848565 3.620325 2.355970 4.946636 5.045400 30 C 6.926736 2.346904 3.614158 4.797021 4.627947 31 C 5.594076 1.355625 4.073139 3.684588 3.621762 32 H 7.994052 6.873602 6.522674 4.708326 3.122847 33 H 6.728606 3.344500 4.855366 4.247167 2.133505 34 H 4.076662 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244495 3.361237 4.105286 36 H 2.451018 7.214653 10.599991 6.001377 6.793485 37 H 4.426878 8.677911 11.294871 6.499509 7.203601 38 H 6.776610 10.749744 12.579995 7.892958 8.702661 39 H 7.115643 9.692820 9.657549 5.724760 7.417952 40 H 4.911212 7.321522 7.914571 3.567143 5.593988 41 H 6.561618 4.514828 2.592975 2.248644 3.694511 42 H 8.887387 4.508521 2.599822 5.991507 6.008067 43 H 7.368711 2.559799 4.514153 5.767060 5.364668 44 H 4.108298 2.313102 6.128543 3.364951 2.072361 45 H 3.472935 3.844879 6.735543 2.717476 2.046572 46 H 4.221835 4.646544 5.538150 2.604292 5.144472 47 H 3.518561 4.379207 6.626856 3.933373 5.938470 48 H 4.646112 3.475038 4.927585 3.338095 5.216046 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429585 6.390498 0.000000 9 N 9.083032 11.161484 7.616852 0.000000 10 C 1.321603 1.358164 5.710063 9.849493 0.000000 11 C 2.203381 1.322076 5.622093 11.240245 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268307 4.342523 2.936185 9.932446 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704535 6.833473 3.156237 10.327113 6.707392 16 C 4.711099 6.398088 1.304307 8.879926 5.968652 17 C 5.997141 8.001861 2.305017 7.760173 7.317603 18 C 5.207992 7.321521 1.376173 6.856095 6.512307 19 C 8.153607 10.291448 6.471178 1.163359 9.006913 20 C 5.575683 7.805398 2.454857 5.389448 6.798416 21 C 6.462745 8.719618 3.724412 4.831541 7.648985 22 C 7.175658 9.430191 4.867729 3.509057 8.251534 23 C 7.107260 9.311232 5.075044 2.592278 8.082068 24 C 6.308732 8.458345 4.238824 3.509268 7.277891 25 C 5.492569 7.666725 2.858269 4.832167 6.595836 26 C 3.956523 4.229983 4.394268 11.252933 4.540606 27 C 4.285078 4.257638 5.156894 11.401961 4.591660 28 C 5.348994 4.780767 6.511810 12.710868 5.401274 29 C 6.049619 5.253061 7.185872 13.809296 6.093122 30 C 5.821918 5.226247 6.663021 13.695085 6.053931 31 C 4.845260 4.734379 5.331328 12.482713 5.328026 32 H 2.100639 2.150680 6.335917 9.550292 1.081672 33 H 3.230915 2.150446 6.104127 12.182906 3.146765 34 H 3.244099 4.993197 1.871396 8.084035 4.359062 35 H 5.084492 6.084802 3.317762 10.924846 6.118860 36 H 6.861122 8.893524 3.349020 7.722132 8.170936 37 H 6.824844 9.042617 4.066016 5.637493 8.040813 38 H 7.996004 10.236465 5.828106 3.490161 9.043049 39 H 6.581272 8.608276 4.881063 3.490926 7.422826 40 H 5.111002 7.163651 2.511488 5.648211 6.181775 41 H 4.071540 4.329652 4.902119 10.586248 4.387268 42 H 6.986705 5.958499 8.262183 14.807140 6.900439 43 H 6.627051 5.915867 7.425732 14.613902 6.837915 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527675 4.201174 2.745724 9.134520 3.762867 46 H 5.591404 6.853686 2.959010 9.579961 6.576261 47 H 6.617916 7.836977 3.472762 10.541397 7.685213 48 H 6.028813 6.809967 4.157432 11.270747 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544878 1.562855 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953169 2.505720 1.501887 2.481021 17 C 7.162896 4.732658 4.781254 3.914684 4.691807 18 C 6.620004 4.331804 4.226512 3.661932 4.345186 19 C 10.282004 8.883465 8.850534 8.888885 9.227823 20 C 7.321858 5.299506 5.225499 4.916064 5.463555 21 C 8.296068 6.323449 6.462043 6.129621 6.763636 22 C 9.167527 7.399488 7.522729 7.323843 7.871838 23 C 9.170498 7.597958 7.554991 7.514543 7.902717 24 C 8.299212 6.772830 6.532836 6.569519 6.830923 25 C 7.332787 5.582699 5.284217 5.209739 5.523334 26 C 3.187052 2.502834 1.520207 2.534759 3.001357 27 C 3.557968 3.558815 2.529397 3.631769 3.688100 28 C 4.185644 4.691619 3.804263 4.784179 4.697610 29 C 4.493841 5.048851 4.347037 5.135733 5.138077 30 C 4.199793 4.366737 3.844403 4.425716 4.666136 31 C 3.551192 3.092113 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157494 6.596033 7.552774 33 H 1.080664 2.847508 3.526883 4.801232 5.821453 34 H 4.365950 2.663782 1.921354 2.471824 3.048567 35 H 4.862586 2.744968 2.170136 1.093037 2.158187 36 H 8.081198 5.685935 5.840071 4.953262 5.697632 37 H 8.535361 6.468675 6.753611 6.299208 7.052411 38 H 9.998881 8.254121 8.482629 8.257793 8.857622 39 H 8.556092 7.242492 6.880343 7.045020 7.164362 40 H 6.799421 5.117510 4.578761 4.582178 4.735830 41 H 3.864723 3.802703 2.723000 3.875160 3.838158 42 H 5.317820 6.094002 5.431359 6.189484 6.109396 43 H 4.862892 5.049458 4.694525 5.099561 5.379520 44 H 2.727588 1.090503 2.193517 2.810896 4.225618 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988900 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172246 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610126 5.692741 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716921 3.032149 2.500742 3.716785 1.403211 22 C 5.971895 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428919 2.797170 24 C 5.532207 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715526 10.201820 6.704983 27 C 4.868740 7.214199 6.515732 10.418634 7.308208 28 C 6.129056 8.515472 7.875036 11.750644 8.692782 29 C 6.577140 8.977074 8.523887 12.808931 9.494788 30 C 5.864821 8.201984 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759475 7.928171 7.032810 8.803450 7.107663 33 H 5.676758 7.563821 7.156546 11.194114 8.009236 34 H 2.412189 4.131125 3.107942 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824472 2.746878 2.727980 4.584390 2.163228 38 H 6.862351 5.077595 4.648219 2.673168 3.408994 39 H 6.175228 5.882380 4.631245 2.673440 3.409772 40 H 3.767015 4.026895 2.681408 4.593269 2.153017 41 H 4.889137 7.110087 6.236017 9.646334 6.839395 42 H 7.644927 10.048591 9.603845 13.824027 10.567393 43 H 6.510145 8.765870 8.639109 13.541961 9.826087 44 H 3.358993 5.079764 4.953011 9.799767 6.063340 45 H 2.559327 3.872737 3.486407 8.044742 4.415801 46 H 2.756281 4.797673 4.168664 8.517681 5.050023 47 H 2.702898 4.532631 4.420901 9.432832 5.596719 48 H 3.435155 5.726819 5.396808 10.189066 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967882 8.999520 8.949004 7.849221 6.649393 27 C 8.626732 9.520287 9.268235 8.057037 6.988835 28 C 10.013029 10.904578 10.627078 9.395079 8.353986 29 C 10.780080 11.772768 11.621963 10.443732 9.319240 30 C 10.267454 11.363517 11.376711 10.291150 9.073518 31 C 8.911917 10.034641 10.110672 9.076487 7.823905 32 H 7.867477 8.299747 8.023405 7.273180 6.785190 33 H 9.013143 9.971204 10.031268 9.140912 8.092070 34 H 5.029528 5.920309 5.767780 4.661060 3.470608 35 H 6.797981 8.064118 8.383643 7.524493 6.151326 36 H 2.940055 4.261551 5.278871 5.290464 4.290564 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877715 3.395877 2.144933 1.084695 41 H 8.173959 8.951181 8.567421 7.305168 6.340697 42 H 11.858640 12.838862 12.658544 11.460497 10.359565 43 H 11.003383 12.152327 12.248317 11.207795 9.956589 44 H 7.008888 8.164272 8.484996 7.726840 6.498067 45 H 5.334519 6.432025 6.740161 6.042644 4.862038 46 H 6.414539 7.393458 7.255438 6.088987 4.861673 47 H 6.811020 7.960334 8.092213 7.109936 5.798119 48 H 7.817978 8.910324 8.888738 7.764258 6.488116 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506528 5.411242 6.186119 6.971239 7.045931 33 H 3.029893 3.510058 3.877446 3.859463 3.416730 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102054 36 H 7.271798 8.289870 9.586882 10.019056 9.199669 37 H 8.272311 9.073216 10.446614 11.099597 10.462010 38 H 9.975135 10.539328 11.924614 12.764091 12.310547 39 H 8.075063 8.096472 9.378565 10.519687 10.509939 40 H 5.840177 6.067131 7.410113 8.421902 8.264997 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908332 4.960765 4.031276 45 H 3.453177 4.465032 5.683896 6.108658 5.413908 46 H 3.330018 3.685460 4.785996 5.491130 5.257616 47 H 4.009170 4.748934 5.679553 6.002381 5.433434 48 H 2.665080 3.207652 3.966911 4.283440 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362675 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986979 4.937440 0.000000 35 H 2.822265 7.099925 4.713159 3.478064 0.000000 36 H 7.829446 8.733374 8.487894 5.171034 5.219398 37 H 9.082568 8.327724 9.186997 5.558388 6.815491 38 H 10.966872 9.048673 10.807311 6.942559 8.936771 39 H 9.374153 7.326343 9.422435 4.961491 8.060641 40 H 7.073703 6.437750 7.516892 2.702945 5.604250 41 H 3.371253 5.057006 4.095720 3.176297 4.531471 42 H 3.392062 7.728164 4.621495 6.934235 6.071579 43 H 2.137780 7.850292 3.939587 6.552772 4.572899 44 H 2.797610 5.163371 2.683800 3.641946 2.564585 45 H 4.096524 4.613902 3.792832 2.552915 3.055821 46 H 4.260040 7.310677 6.159212 2.615237 3.063802 47 H 4.433248 8.530172 6.745741 3.861943 2.517264 48 H 3.079507 7.764835 5.621640 3.716987 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726950 2.462489 0.000000 39 H 6.304235 4.963954 4.307959 0.000000 40 H 4.757390 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731747 9.991234 7.242795 5.377139 42 H 11.087190 12.184120 13.834671 11.494211 9.442598 43 H 9.715101 11.114746 13.068660 11.478348 9.188135 44 H 5.965643 7.011446 8.965201 8.253517 6.074790 45 H 4.771468 5.428473 7.244050 6.627524 4.575458 46 H 5.813916 6.860719 8.424548 6.308419 3.967534 47 H 5.432667 7.011778 8.900373 7.515195 5.116860 48 H 6.732065 8.111576 9.907311 8.017839 5.634445 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957392 4.510145 0.000000 45 H 4.539566 7.164288 6.067821 1.773145 0.000000 46 H 3.523818 6.455026 6.092636 4.758719 4.400693 47 H 4.916960 6.925608 6.014277 4.911068 4.845064 48 H 3.563137 5.188305 4.586001 4.420075 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574634539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030561563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000018 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1622 112. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 856. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2255 856. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000289 -0.000002992 -0.000001840 2 9 -0.000000444 -0.000001618 -0.000000913 3 9 0.000002169 0.000002589 0.000001255 4 8 0.000000690 0.000000688 0.000000443 5 7 -0.000002063 0.000000687 0.000000900 6 7 -0.000002324 0.000001525 0.000001261 7 7 -0.000002671 0.000002198 0.000001854 8 7 0.000000357 -0.000000837 -0.000000701 9 7 0.000000123 0.000002006 0.000001231 10 6 -0.000002741 0.000002280 0.000001942 11 6 -0.000002483 0.000000993 0.000001163 12 6 -0.000001363 -0.000000333 -0.000000036 13 6 -0.000000009 -0.000000148 -0.000000170 14 6 0.000000819 -0.000001231 -0.000000989 15 6 0.000002266 -0.000001162 -0.000001145 16 6 0.000000522 -0.000001731 -0.000001025 17 6 -0.000000337 -0.000002557 -0.000001567 18 6 0.000000066 -0.000001388 -0.000000865 19 6 0.000000170 0.000001400 0.000000958 20 6 0.000000019 -0.000000649 -0.000000500 21 6 -0.000000699 -0.000001063 -0.000000538 22 6 -0.000000751 -0.000000328 -0.000000108 23 6 0.000000135 0.000000693 0.000000421 24 6 0.000000794 0.000001133 0.000000530 25 6 0.000000748 0.000000464 0.000000131 26 6 0.000000485 0.000000148 -0.000000012 27 6 0.000001164 0.000001235 0.000000623 28 6 0.000001391 0.000001593 0.000000768 29 6 0.000001157 0.000000838 0.000000299 30 6 0.000000426 -0.000000242 -0.000000181 31 6 0.000000121 -0.000000555 -0.000000358 32 1 -0.000002994 0.000003069 0.000002474 33 1 -0.000002306 0.000000726 0.000000808 34 1 0.000000571 0.000000456 0.000000190 35 1 0.000000352 -0.000001976 -0.000001329 36 1 -0.000000728 -0.000003124 -0.000001874 37 1 -0.000001292 -0.000001896 -0.000000948 38 1 -0.000001237 -0.000000669 -0.000000190 39 1 0.000001397 0.000001958 0.000000988 40 1 0.000001352 0.000000715 0.000000239 41 1 0.000001450 0.000001842 0.000000898 42 1 0.000001358 0.000001121 0.000000469 43 1 0.000000147 -0.000000835 -0.000000560 44 1 -0.000001862 -0.000001015 -0.000000328 45 1 -0.000001701 -0.000000651 -0.000000136 46 1 0.000002717 -0.000000437 -0.000000748 47 1 0.000002731 -0.000001942 -0.000001708 48 1 0.000002597 -0.000000981 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000035 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 69 DE= 3.82D-11 DEPred=-1.38D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00287 0.00325 0.00450 0.00738 Eigenvalues --- 0.00870 0.00964 0.01500 0.01597 0.01656 Eigenvalues --- 0.01810 0.01904 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02288 0.02295 0.02442 Eigenvalues --- 0.02490 0.02579 0.03055 0.03391 0.04684 Eigenvalues --- 0.04796 0.04900 0.05263 0.05501 0.05563 Eigenvalues --- 0.05636 0.06060 0.06239 0.06745 0.07272 Eigenvalues --- 0.07331 0.08462 0.08508 0.09362 0.12760 Eigenvalues --- 0.15280 0.15704 0.15787 0.15915 0.15986 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16029 0.16093 0.16175 0.17048 0.18575 Eigenvalues --- 0.19338 0.20639 0.21262 0.22014 0.22152 Eigenvalues --- 0.22650 0.22966 0.23423 0.23728 0.23977 Eigenvalues --- 0.24323 0.24729 0.24943 0.24983 0.25049 Eigenvalues --- 0.25210 0.25468 0.25818 0.25960 0.27252 Eigenvalues --- 0.27924 0.29272 0.29686 0.30187 0.30548 Eigenvalues --- 0.31897 0.33578 0.34392 0.34459 0.34598 Eigenvalues --- 0.34603 0.34817 0.34893 0.34973 0.35298 Eigenvalues --- 0.35363 0.35389 0.35423 0.35430 0.35457 Eigenvalues --- 0.35658 0.35916 0.36033 0.36624 0.37193 Eigenvalues --- 0.40786 0.41433 0.42273 0.42326 0.42797 Eigenvalues --- 0.42958 0.43805 0.45378 0.46305 0.46537 Eigenvalues --- 0.46814 0.47023 0.47179 0.47370 0.47797 Eigenvalues --- 0.48059 0.48394 0.49518 0.51667 0.52349 Eigenvalues --- 0.52925 0.54202 0.54683 0.56117 0.59478 Eigenvalues --- 0.64113 0.67611 1.25820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.45767173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24413175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 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 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.057044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796828 2.824172 3 9 0 2.464209 9.475790 0.054674 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160495 5.095213 6 7 0 2.109122 10.876168 5.923589 7 7 0 2.699905 12.491236 4.453090 8 7 0 -0.529462 7.361485 6.476717 9 7 0 3.814897 4.263608 11.912354 10 6 0 3.051024 11.701016 5.500409 11 6 0 1.453075 12.115824 4.224252 12 6 0 -0.144419 10.404217 5.144750 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322163 4.372803 15 6 0 -1.376700 7.099895 3.447589 16 6 0 -1.519712 7.874381 5.800286 17 6 0 -2.201392 7.296832 8.062142 18 6 0 -0.888186 7.035689 7.764749 19 6 0 3.015962 4.735904 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089886 6.417054 10.052481 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315568 10.349295 24 6 0 2.251701 5.350595 8.964500 25 6 0 1.295016 5.914487 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350976 9.800099 0.739054 29 6 0 0.394707 10.599311 0.128556 30 6 0 -0.748834 10.926076 0.851646 31 6 0 -0.893632 10.448153 2.145099 32 1 0 4.024542 11.737361 5.970468 33 1 0 0.791198 12.502597 3.462570 34 1 0 0.849606 7.941605 5.352549 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739530 7.104578 8.979822 37 1 0 -0.985661 6.851648 10.484769 38 1 0 0.697434 5.832005 11.965093 39 1 0 3.163594 4.934114 8.548903 40 1 0 1.454387 5.936726 7.061482 41 1 0 1.972789 8.705779 2.481422 42 1 0 0.543984 10.955175 -0.885128 43 1 0 -1.529222 11.547654 0.425440 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079115 6.177952 46 1 0 -0.498537 6.482911 3.651310 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414368 3.857458 5.491204 2.828171 0.000000 6 N 5.918656 5.158682 6.044113 3.047591 1.349150 7 N 7.604254 5.267292 5.338026 4.417395 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352091 9 N 9.344814 12.619545 13.022894 8.918358 10.074936 10 C 7.199026 5.799420 5.912022 3.990901 2.080843 11 C 6.558817 3.964833 5.037614 3.754202 1.344717 12 C 4.052414 3.005693 5.794463 2.422955 1.442461 13 C 4.016652 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250787 17 C 1.714922 6.302496 9.520254 4.940034 5.875121 18 C 2.541726 6.310523 8.754308 4.025745 5.293919 19 C 8.184068 11.505280 12.133929 7.885542 9.078201 20 C 3.979944 7.583907 9.423987 4.683237 5.988809 21 C 4.700435 8.667912 10.762686 5.995803 6.960613 22 C 6.075046 9.888376 11.539442 6.874206 7.863135 23 C 6.759568 10.151873 11.111769 6.676145 7.916688 24 C 6.290303 9.249889 9.820763 5.529110 7.077602 25 C 4.973005 7.936140 8.906639 4.399949 6.066373 26 C 5.254861 2.375945 3.627894 2.357730 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355971 4.946637 5.045414 30 C 6.926738 2.346904 3.614158 4.797022 4.627960 31 C 5.594080 1.355625 4.073139 3.684589 3.621772 32 H 7.994046 6.873615 6.522726 4.708323 3.122847 33 H 6.728631 3.344516 4.855335 4.247140 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237576 35 H 2.859032 2.265176 6.244492 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001381 6.793491 37 H 4.426876 8.677930 11.294893 6.499530 7.203636 38 H 6.776609 10.749756 12.580014 7.892974 8.702680 39 H 7.115645 9.692803 9.657531 5.724739 7.417894 40 H 4.911217 7.321504 7.914548 3.567113 5.593925 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991508 6.008082 43 H 7.368714 2.559799 4.514153 5.767061 5.364680 44 H 4.108319 2.313097 6.128543 3.364951 2.072362 45 H 3.472942 3.844871 6.735549 2.717477 2.046571 46 H 4.221828 4.646544 5.538139 2.604294 5.144469 47 H 3.518547 4.379209 6.626847 3.933375 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429568 6.390479 0.000000 9 N 9.083002 11.161437 7.616853 0.000000 10 C 1.321603 1.358164 5.710042 9.849445 0.000000 11 C 2.203381 1.322076 5.622080 11.240213 2.086644 12 C 2.430592 3.595027 3.343741 9.959102 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833468 3.156241 10.327122 6.707393 16 C 4.711089 6.398081 1.304307 8.879927 5.968641 17 C 5.997132 8.001862 2.305017 7.760174 7.317594 18 C 5.207976 7.321508 1.376174 6.856096 6.512288 19 C 8.153577 10.291405 6.471179 1.163359 9.006868 20 C 5.575661 7.805375 2.454857 5.389448 6.798388 21 C 6.462746 8.719622 3.724415 4.831541 7.648983 22 C 7.175654 9.430185 4.867731 3.509057 8.251523 23 C 7.107231 9.311194 5.075045 2.592278 8.082026 24 C 6.308679 8.458278 4.238822 3.509268 7.277822 25 C 5.492516 7.666663 2.858267 4.832168 6.595771 26 C 3.956542 4.229989 4.394267 11.252934 4.540622 27 C 4.285108 4.257644 5.156893 11.401964 4.591686 28 C 5.349028 4.780782 6.511809 12.710872 5.401309 29 C 6.049650 5.253085 7.185871 13.809298 6.093158 30 C 5.821941 5.226272 6.663021 13.695085 6.053961 31 C 4.845277 4.734396 5.331327 12.482712 5.328046 32 H 2.100639 2.150681 6.335892 9.550233 1.081672 33 H 3.230915 2.150446 6.104118 12.182879 3.146765 34 H 3.244091 4.993173 1.871395 8.084037 4.359045 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861114 8.893528 3.349020 7.722134 8.170928 37 H 6.824867 9.042649 4.066022 5.637492 8.040836 38 H 7.996013 10.236477 5.828110 3.490161 9.043054 39 H 6.581200 8.608182 4.881061 3.490927 7.422732 40 H 5.110926 7.163562 2.511483 5.648211 6.181685 41 H 4.071571 4.329649 4.902118 10.586252 4.387290 42 H 6.986739 5.958527 8.262182 14.807143 6.900478 43 H 6.627072 5.915896 7.425731 14.613902 6.837944 44 H 3.262779 3.967376 4.052496 10.891574 4.125059 45 H 2.527668 4.201174 2.745720 9.134519 3.762863 46 H 5.591408 6.853674 2.959016 9.579972 6.576258 47 H 6.617915 7.836973 3.472765 10.541405 7.685211 48 H 6.028824 6.809968 4.157436 11.270757 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781259 3.914684 4.691802 18 C 6.619999 4.331808 4.226515 3.661933 4.345186 19 C 10.281975 8.883462 8.850534 8.888888 9.227831 20 C 7.321844 5.299508 5.225500 4.916065 5.463558 21 C 8.296081 6.323469 6.462055 6.129625 6.763635 22 C 9.167530 7.399503 7.522740 7.323847 7.871839 23 C 9.170473 7.597956 7.554992 7.514545 7.902724 24 C 8.299161 6.772811 6.532826 6.569519 6.830934 25 C 7.332738 5.582679 5.284205 5.209738 5.523345 26 C 3.187050 2.502835 1.520207 2.534757 3.001355 27 C 3.557961 3.558818 2.529398 3.631766 3.688094 28 C 4.185643 4.691623 3.804264 4.784176 4.697604 29 C 4.493849 5.048854 4.347037 5.135730 5.138071 30 C 4.199806 4.366737 3.844403 4.425715 4.666132 31 C 3.551202 3.092112 2.557070 3.118737 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552775 33 H 1.080664 2.847510 3.526870 4.801230 5.821443 34 H 4.365928 2.663780 1.921353 2.471824 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685947 5.840076 4.953261 5.697625 37 H 8.535399 6.468711 6.753633 6.299216 7.052407 38 H 9.998900 8.254146 8.482645 8.257798 8.857622 39 H 8.556018 7.242461 6.880324 7.045017 7.164376 40 H 6.799347 5.117472 4.578737 4.582175 4.735846 41 H 3.864708 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109390 43 H 4.862909 5.049458 4.694525 5.099560 5.379518 44 H 2.727596 1.090503 2.193518 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988886 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172246 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692784 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514052 6.830261 6.574604 11.406287 7.713077 32 H 6.759461 7.928155 7.032785 8.803392 7.107627 33 H 5.676760 7.563839 7.156547 11.194090 8.009229 34 H 2.412188 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839397 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826087 44 H 3.359002 5.079783 4.953022 9.799767 6.063346 45 H 2.559324 3.872746 3.486411 8.044741 4.415803 46 H 2.756281 4.797669 4.168666 8.517691 5.050028 47 H 2.702896 4.532621 4.420899 9.432840 5.596719 48 H 3.435155 5.726815 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626745 9.520299 9.268238 8.057028 6.988824 28 C 10.013042 10.904590 10.627080 9.395071 8.353976 29 C 10.780092 11.772780 11.621965 10.443723 9.319230 30 C 10.267465 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034650 10.110672 9.076478 7.823895 32 H 7.867466 8.299726 8.023352 7.273099 6.785116 33 H 9.013161 9.971214 10.031249 9.140866 8.092028 34 H 5.029539 5.920318 5.767781 4.661051 3.470596 35 H 6.797985 8.064120 8.383644 7.524491 6.151323 36 H 2.940050 4.261549 5.278874 5.290470 4.290571 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173973 8.951194 8.567424 7.305159 6.340685 42 H 11.858652 12.838874 12.658546 11.460488 10.359555 43 H 11.003394 12.152336 12.248317 11.207786 9.956580 44 H 7.008912 8.164290 8.484998 7.726825 6.498053 45 H 5.334541 6.432042 6.740161 6.042627 4.862018 46 H 6.414540 7.393461 7.255447 6.089001 4.861688 47 H 6.811012 7.960329 8.092219 7.109952 5.798134 48 H 7.817979 8.910327 8.888746 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506549 5.411275 6.186164 6.971283 7.045965 33 H 3.029877 3.510029 3.877420 3.859450 3.416730 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272332 9.073238 10.446635 11.099619 10.462031 38 H 9.975151 10.539346 11.924632 12.764109 12.310563 39 H 8.075045 8.096453 9.378547 10.519669 10.509922 40 H 5.840154 6.067107 7.410090 8.421881 8.264977 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465035 5.683899 6.108660 5.413906 46 H 3.330014 3.685452 4.785987 5.491123 5.257612 47 H 4.009169 4.748928 5.679546 6.002375 5.433432 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362698 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986963 4.937417 0.000000 35 H 2.822265 7.099925 4.713168 3.478063 0.000000 36 H 7.829449 8.733359 8.487916 5.171036 5.219397 37 H 9.082588 8.327739 9.187041 5.558407 6.815498 38 H 10.966887 9.048669 10.807336 6.942572 8.936775 39 H 9.374136 7.326236 9.422367 4.961474 8.060636 40 H 7.073683 6.437653 7.516825 2.702915 5.604246 41 H 3.371253 5.057037 4.095686 3.176299 4.531468 42 H 3.392062 7.728214 4.621483 6.934236 6.071577 43 H 2.137780 7.850326 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683812 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552913 3.055813 46 H 4.260038 7.310676 6.159194 2.615243 3.063802 47 H 4.433247 8.530170 6.745737 3.861946 2.517265 48 H 3.079505 7.764846 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731769 9.991253 7.242776 5.377113 42 H 11.087191 12.184141 13.834688 11.494193 9.442578 43 H 9.715103 11.114766 13.068675 11.478332 9.188117 44 H 5.965663 7.011487 8.965229 8.253490 6.074760 45 H 4.771479 5.428512 7.244077 6.627495 4.575420 46 H 5.813911 6.860716 8.424549 6.308438 3.967556 47 H 5.432655 7.011762 8.900363 7.515217 5.116887 48 H 6.732059 8.111575 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539573 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911073 4.845059 48 H 3.563132 5.188299 4.585998 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574462794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030390048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000018 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1295. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1295. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2580 479. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000139 -0.000003055 -0.000001869 2 9 -0.000000494 -0.000001615 -0.000000980 3 9 0.000002163 0.000002613 0.000001259 4 8 0.000000644 0.000000795 0.000000158 5 7 -0.000002212 0.000000932 0.000000632 6 7 -0.000001937 0.000001294 0.000001447 7 7 -0.000003020 0.000002056 0.000001884 8 7 0.000000387 -0.000000873 -0.000000653 9 7 0.000000047 0.000002049 0.000001169 10 6 -0.000002702 0.000002341 0.000001936 11 6 -0.000002270 0.000001223 0.000001125 12 6 -0.000001537 -0.000000567 -0.000000025 13 6 0.000000232 -0.000000106 -0.000000151 14 6 0.000000731 -0.000001372 -0.000000893 15 6 0.000002317 -0.000001055 -0.000001038 16 6 0.000000271 -0.000001631 -0.000001206 17 6 -0.000000433 -0.000002472 -0.000001635 18 6 0.000000015 -0.000001441 -0.000000730 19 6 0.000000396 0.000001271 0.000001114 20 6 0.000000047 -0.000000668 -0.000000337 21 6 -0.000000717 -0.000000989 -0.000000683 22 6 -0.000000621 -0.000000365 -0.000000119 23 6 -0.000000129 0.000000819 0.000000427 24 6 0.000000789 0.000001110 0.000000438 25 6 0.000000744 0.000000400 0.000000136 26 6 0.000000493 0.000000171 0.000000092 27 6 0.000001292 0.000001235 0.000000500 28 6 0.000001308 0.000001582 0.000000872 29 6 0.000001158 0.000000845 0.000000314 30 6 0.000000541 -0.000000259 -0.000000278 31 6 0.000000018 -0.000000500 -0.000000349 32 1 -0.000003022 0.000003066 0.000002459 33 1 -0.000002290 0.000000670 0.000000892 34 1 0.000000576 0.000000356 0.000000326 35 1 0.000000331 -0.000001982 -0.000001335 36 1 -0.000000625 -0.000003147 -0.000001861 37 1 -0.000001278 -0.000001840 -0.000000962 38 1 -0.000001201 -0.000000647 -0.000000183 39 1 0.000001393 0.000001908 0.000001015 40 1 0.000001319 0.000000705 0.000000202 41 1 0.000001449 0.000001829 0.000000927 42 1 0.000001347 0.000001115 0.000000505 43 1 0.000000134 -0.000000842 -0.000000553 44 1 -0.000001840 -0.000001002 -0.000000395 45 1 -0.000001709 -0.000000566 -0.000000021 46 1 0.000002714 -0.000000448 -0.000000760 47 1 0.000002719 -0.000001970 -0.000001726 48 1 0.000002600 -0.000000975 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000057 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 DE= 3.05D-11 DEPred=-1.06D-11 R=-2.88D+00 Trust test=-2.88D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00299 0.00351 0.00509 0.00650 Eigenvalues --- 0.00879 0.00971 0.01513 0.01605 0.01655 Eigenvalues --- 0.01810 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02298 0.02438 Eigenvalues --- 0.02491 0.02606 0.03059 0.03391 0.04688 Eigenvalues --- 0.04799 0.04918 0.05259 0.05490 0.05557 Eigenvalues --- 0.05636 0.06052 0.06262 0.06723 0.07227 Eigenvalues --- 0.07303 0.08463 0.08497 0.09368 0.12732 Eigenvalues --- 0.15116 0.15663 0.15769 0.15906 0.15986 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16017 Eigenvalues --- 0.16028 0.16098 0.16160 0.16970 0.18551 Eigenvalues --- 0.19230 0.20705 0.21226 0.22010 0.22170 Eigenvalues --- 0.22687 0.22967 0.23410 0.23736 0.23965 Eigenvalues --- 0.24328 0.24730 0.24946 0.24976 0.25051 Eigenvalues --- 0.25214 0.25460 0.25821 0.25974 0.27237 Eigenvalues --- 0.27928 0.29331 0.29683 0.30186 0.30522 Eigenvalues --- 0.31865 0.33593 0.34386 0.34461 0.34584 Eigenvalues --- 0.34606 0.34816 0.34884 0.34970 0.35296 Eigenvalues --- 0.35363 0.35389 0.35416 0.35432 0.35455 Eigenvalues --- 0.35658 0.35917 0.36027 0.36635 0.37165 Eigenvalues --- 0.40972 0.41431 0.42161 0.42306 0.42796 Eigenvalues --- 0.42996 0.43773 0.45378 0.46192 0.46496 Eigenvalues --- 0.46793 0.46957 0.47174 0.47324 0.47794 Eigenvalues --- 0.48071 0.48317 0.49516 0.51438 0.52275 Eigenvalues --- 0.52989 0.54211 0.54759 0.56106 0.59432 Eigenvalues --- 0.63884 0.67523 1.25849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.36172448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35040688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 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2.09345 A59 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 -0.00000 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0.00000 3.13994 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01630 0.00000 0.00000 0.00000 0.00000 0.01630 D89 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D90 0.00046 0.00000 0.00000 0.00000 0.00000 0.00047 D91 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D95 -0.00383 0.00000 0.00000 -0.00000 -0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13272 0.00000 0.00000 -0.00000 -0.00000 -3.13272 D99 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D100 0.00495 0.00000 0.00000 -0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.680494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995380 7.984567 6.706577 2 9 0 -2.013903 10.796816 2.824168 3 9 0 2.464229 9.475807 0.054689 4 8 0 1.049265 8.394191 4.507856 5 7 0 1.082877 11.160503 5.095208 6 7 0 2.109127 10.876176 5.923565 7 7 0 2.699870 12.491271 4.453080 8 7 0 -0.529462 7.361477 6.476716 9 7 0 3.814888 4.263583 11.912349 10 6 0 3.051013 11.701040 5.500383 11 6 0 1.453041 12.115848 4.224255 12 6 0 -0.144422 10.404212 5.144753 13 6 0 -0.083991 9.167698 4.205086 14 6 0 -1.387618 8.322156 4.372802 15 6 0 -1.376689 7.099887 3.447590 16 6 0 -1.519710 7.874377 5.800286 17 6 0 -2.201387 7.296844 8.062147 18 6 0 -0.888185 7.035690 7.764751 19 6 0 3.015955 4.735883 11.210892 20 6 0 0.111700 6.450421 8.664228 21 6 0 -0.089869 6.417086 10.052485 22 6 0 0.857230 5.852500 10.892014 23 6 0 2.034405 5.315553 10.349293 24 6 0 2.251678 5.350545 8.964494 25 6 0 1.294995 5.914443 8.134170 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203948 9.323250 2.033711 28 6 0 1.350991 9.800109 0.739065 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748826 10.926073 0.851648 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024537 11.737391 5.970428 33 1 0 0.791149 12.502624 3.462587 34 1 0 0.849608 7.941599 5.352552 35 1 0 -2.242404 8.956940 4.125574 36 1 0 -2.739522 7.104596 8.979830 37 1 0 -0.985627 6.851714 10.484775 38 1 0 0.697464 5.832059 11.965100 39 1 0 3.163554 4.934032 8.548894 40 1 0 1.454351 5.936657 7.061475 41 1 0 1.972801 8.705788 2.481433 42 1 0 0.544000 10.955183 -0.885119 43 1 0 -1.529215 11.547648 0.425439 44 1 0 -0.975089 11.056990 4.874439 45 1 0 -0.276059 10.079111 6.177955 46 1 0 -0.498526 6.482904 3.651316 47 1 0 -2.273872 6.495017 3.601590 48 1 0 -1.346502 7.412865 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893378 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621832 4.241511 4.796114 0.000000 5 N 5.414357 3.857452 5.491190 2.828179 0.000000 6 N 5.918658 5.158676 6.044074 3.047588 1.349151 7 N 7.604243 5.267274 5.338013 4.417416 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344813 12.619548 13.022890 8.918358 10.074959 10 C 7.199025 5.799407 5.911984 3.990909 2.080843 11 C 6.558800 3.964819 5.037618 3.754224 1.344717 12 C 4.052400 3.005696 5.794458 2.422956 1.442461 13 C 4.016646 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744839 3.802891 5.648843 2.946972 5.025208 16 C 1.735255 4.200256 7.172742 2.922365 4.250790 17 C 1.714922 6.302491 9.520254 4.940030 5.875115 18 C 2.541726 6.310521 8.754308 4.025743 5.293924 19 C 8.184067 11.505282 12.133925 7.885542 9.078223 20 C 3.979944 7.583907 9.423986 4.683236 5.988820 21 C 4.700436 8.667902 10.762672 5.995789 6.960599 22 C 6.075047 9.888367 11.539429 6.874194 7.863128 23 C 6.759567 10.151874 11.111766 6.676144 7.916707 24 C 6.290300 9.249900 9.820773 5.529123 7.077647 25 C 4.973002 7.936151 8.906650 4.399964 6.066418 26 C 5.254857 2.375945 3.627894 2.357729 2.957911 27 C 6.423559 3.626401 2.351194 2.647351 3.572523 28 C 7.602522 4.082106 1.346418 4.033786 4.571493 29 C 7.848565 3.620325 2.355970 4.946636 5.045399 30 C 6.926735 2.346904 3.614158 4.797021 4.627947 31 C 5.594075 1.355625 4.073139 3.684588 3.621762 32 H 7.994051 6.873601 6.522675 4.708327 3.122847 33 H 6.728604 3.344499 4.855366 4.247168 2.133505 34 H 4.076661 4.769138 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244495 3.361237 4.105286 36 H 2.451018 7.214651 10.599991 6.001377 6.793483 37 H 4.426878 8.677908 11.294869 6.499507 7.203597 38 H 6.776610 10.749742 12.579993 7.892957 8.702659 39 H 7.115643 9.692822 9.657551 5.724762 7.417959 40 H 4.911212 7.321524 7.914574 3.567147 5.593994 41 H 6.561618 4.514828 2.592975 2.248644 3.694511 42 H 8.887386 4.508521 2.599821 5.991507 6.008066 43 H 7.368710 2.559799 4.514153 5.767060 5.364667 44 H 4.108295 2.313101 6.128543 3.364951 2.072361 45 H 3.472933 3.844879 6.735543 2.717476 2.046572 46 H 4.221836 4.646544 5.538150 2.604292 5.144472 47 H 3.518563 4.379207 6.626856 3.933373 5.938470 48 H 4.646113 3.475039 4.927585 3.338095 5.216046 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429587 6.390499 0.000000 9 N 9.083036 11.161488 7.616852 0.000000 10 C 1.321603 1.358164 5.710065 9.849497 0.000000 11 C 2.203381 1.322076 5.622094 11.240248 2.086644 12 C 2.430593 3.595027 3.343743 9.959108 3.466849 13 C 3.268307 4.342524 2.936185 9.932447 4.233658 14 C 4.599468 5.839137 2.466940 10.019125 5.691199 15 C 5.704536 6.833473 3.156236 10.327112 6.707393 16 C 4.711099 6.398088 1.304307 8.879926 5.968652 17 C 5.997140 8.001860 2.305017 7.760174 7.317602 18 C 5.207992 7.321521 1.376173 6.856095 6.512307 19 C 8.153610 10.291452 6.471178 1.163359 9.006917 20 C 5.575684 7.805399 2.454857 5.389448 6.798417 21 C 6.462743 8.719616 3.724412 4.831542 7.648983 22 C 7.175657 9.430190 4.867729 3.509057 8.251533 23 C 7.107262 9.311235 5.075044 2.592278 8.082071 24 C 6.308737 8.458351 4.238824 3.509268 7.277898 25 C 5.492574 7.666730 2.858269 4.832168 6.595842 26 C 3.956523 4.229983 4.394268 11.252933 4.540606 27 C 4.285078 4.257638 5.156894 11.401961 4.591661 28 C 5.348994 4.780767 6.511810 12.710869 5.401274 29 C 6.049619 5.253061 7.185872 13.809297 6.093122 30 C 5.821918 5.226246 6.663021 13.695085 6.053931 31 C 4.845260 4.734379 5.331328 12.482713 5.328025 32 H 2.100639 2.150680 6.335918 9.550297 1.081672 33 H 3.230915 2.150446 6.104128 12.182909 3.146765 34 H 3.244100 4.993198 1.871396 8.084036 4.359063 35 H 5.084492 6.084802 3.317762 10.924846 6.118860 36 H 6.861121 8.893521 3.349020 7.722132 8.170934 37 H 6.824840 9.042612 4.066016 5.637493 8.040808 38 H 7.996002 10.236463 5.828106 3.490162 9.043047 39 H 6.581280 8.608284 4.881063 3.490927 7.422836 40 H 5.111010 7.163659 2.511488 5.648212 6.181784 41 H 4.071540 4.329653 4.902120 10.586248 4.387269 42 H 6.986705 5.958498 8.262183 14.807141 6.900438 43 H 6.627051 5.915866 7.425732 14.613903 6.837915 44 H 3.262783 3.967371 4.052492 10.891577 4.125059 45 H 2.527675 4.201174 2.745725 9.134522 3.762868 46 H 5.591405 6.853687 2.959009 9.579959 6.576262 47 H 6.617916 7.836977 3.472761 10.541396 7.685213 48 H 6.028814 6.809968 4.157432 11.270746 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324819 1.554218 0.000000 14 C 4.741677 2.544878 1.562855 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953169 2.505720 1.501887 2.481021 17 C 7.162895 4.732656 4.781254 3.914684 4.691808 18 C 6.620004 4.331803 4.226512 3.661932 4.345185 19 C 10.282007 8.883467 8.850535 8.888886 9.227822 20 C 7.321859 5.299507 5.225499 4.916064 5.463554 21 C 8.296067 6.323448 6.462041 6.129621 6.763636 22 C 9.167526 7.399487 7.522728 7.323843 7.871837 23 C 9.170500 7.597959 7.554992 7.514543 7.902716 24 C 8.299217 6.772833 6.532838 6.569519 6.830921 25 C 7.332791 5.582702 5.284218 5.209739 5.523332 26 C 3.187052 2.502833 1.520207 2.534759 3.001357 27 C 3.557968 3.558815 2.529397 3.631769 3.688100 28 C 4.185644 4.691619 3.804264 4.784179 4.697611 29 C 4.493841 5.048851 4.347037 5.135733 5.138077 30 C 4.199793 4.366737 3.844403 4.425716 4.666136 31 C 3.551192 3.092113 2.557070 3.118738 3.625008 32 H 3.131285 4.454136 5.157495 6.596034 7.552774 33 H 1.080664 2.847508 3.526883 4.801232 5.821453 34 H 4.365951 2.663783 1.921354 2.471824 3.048567 35 H 4.862586 2.744968 2.170136 1.093037 2.158187 36 H 8.081196 5.685933 5.840070 4.953262 5.697633 37 H 8.535357 6.468671 6.753608 6.299207 7.052411 38 H 9.998878 8.254119 8.482627 8.257792 8.857622 39 H 8.556099 7.242497 6.880345 7.045020 7.164359 40 H 6.799428 5.117514 4.578764 4.582179 4.735827 41 H 3.864723 3.802703 2.723000 3.875160 3.838159 42 H 5.317820 6.094001 5.431359 6.189484 6.109396 43 H 4.862891 5.049458 4.694525 5.099561 5.379520 44 H 2.727588 1.090503 2.193517 2.810896 4.225618 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988900 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172246 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716921 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532207 4.942883 3.760031 2.451170 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217375 5.715526 10.201820 6.704983 27 C 4.868740 7.214199 6.515732 10.418635 7.308208 28 C 6.129056 8.515472 7.875036 11.750645 8.692782 29 C 6.577140 8.977074 8.523887 12.808932 9.494788 30 C 5.864821 8.201984 7.933819 12.641438 9.044798 31 C 4.514052 6.830257 6.574601 11.406288 7.713076 32 H 6.759475 7.928170 7.032811 8.803454 7.107665 33 H 5.676757 7.563820 7.156545 11.194116 8.009237 34 H 2.412189 4.131125 3.107942 7.020672 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824472 2.746878 2.727980 4.584391 2.163228 38 H 6.862351 5.077595 4.648219 2.673168 3.408995 39 H 6.175228 5.882380 4.631245 2.673440 3.409772 40 H 3.767015 4.026894 2.681408 4.593270 2.153017 41 H 4.889137 7.110087 6.236018 9.646334 6.839395 42 H 7.644927 10.048591 9.603845 13.824028 10.567393 43 H 6.510145 8.765869 8.639108 13.541961 9.826086 44 H 3.358992 5.079763 4.953010 9.799768 6.063340 45 H 2.559327 3.872735 3.486407 8.044743 4.415801 46 H 2.756281 4.797673 4.168664 8.517679 5.050022 47 H 2.702898 4.532632 4.420901 9.432831 5.596718 48 H 3.435155 5.726820 5.396808 10.189064 6.502664 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967881 8.999520 8.949005 7.849223 6.649394 27 C 8.626731 9.520286 9.268236 8.057039 6.988837 28 C 10.013028 10.904577 10.627078 9.395081 8.353988 29 C 10.780079 11.772768 11.621964 10.443733 9.319241 30 C 10.267453 11.363516 11.376711 10.291152 9.073519 31 C 8.911915 10.034640 10.110672 9.076488 7.823906 32 H 7.867475 8.299746 8.023408 7.273187 6.785197 33 H 9.013141 9.971203 10.031270 9.140916 8.092074 34 H 5.029526 5.920308 5.767780 4.661061 3.470609 35 H 6.797981 8.064118 8.383643 7.524494 6.151326 36 H 2.940055 4.261551 5.278871 5.290464 4.290564 37 H 1.085430 2.135507 3.390978 3.878776 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877715 3.395877 2.144934 1.084695 41 H 8.173958 8.951180 8.567421 7.305170 6.340698 42 H 11.858638 12.838861 12.658545 11.460498 10.359566 43 H 11.003382 12.152326 12.248317 11.207796 9.956590 44 H 7.008886 8.164271 8.484997 7.726842 6.498070 45 H 5.334517 6.432024 6.740162 6.042647 4.862041 46 H 6.414539 7.393457 7.255436 6.088984 4.861671 47 H 6.811020 7.960334 8.092211 7.109934 5.798117 48 H 7.817978 8.910324 8.888737 7.764256 6.488115 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506528 5.411242 6.186120 6.971239 7.045931 33 H 3.029893 3.510058 3.877446 3.859463 3.416729 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048137 5.009178 5.062402 4.102054 36 H 7.271797 8.289870 9.586882 10.019055 9.199668 37 H 8.272309 9.073214 10.446611 11.099595 10.462008 38 H 9.975134 10.539327 11.924612 12.764090 12.310546 39 H 8.075065 8.096474 9.378567 10.519689 10.509941 40 H 5.840179 6.067134 7.410116 8.421904 8.264999 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977914 4.908332 4.960765 4.031276 45 H 3.453177 4.465032 5.683895 6.108658 5.413908 46 H 3.330018 3.685461 4.785997 5.491131 5.257617 47 H 4.009170 4.748934 5.679553 6.002381 5.433434 48 H 2.665081 3.207652 3.966911 4.283440 3.885790 31 32 33 34 35 31 C 0.000000 32 H 6.362675 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986981 4.937441 0.000000 35 H 2.822264 7.099925 4.713159 3.478064 0.000000 36 H 7.829445 8.733372 8.487892 5.171033 5.219398 37 H 9.082565 8.327719 9.186993 5.558386 6.815491 38 H 10.966871 9.048670 10.807309 6.942557 8.936771 39 H 9.374155 7.326354 9.422441 4.961493 8.060641 40 H 7.073705 6.437760 7.516898 2.702948 5.604251 41 H 3.371253 5.057007 4.095720 3.176298 4.531471 42 H 3.392062 7.728164 4.621494 6.934235 6.071578 43 H 2.137780 7.850292 3.939587 6.552772 4.572899 44 H 2.797610 5.163371 2.683800 3.641946 2.564585 45 H 4.096524 4.613902 3.792832 2.552915 3.055822 46 H 4.260041 7.310678 6.159213 2.615236 3.063802 47 H 4.433248 8.530173 6.745741 3.861942 2.517264 48 H 3.079507 7.764835 5.621640 3.716986 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726951 2.462489 0.000000 39 H 6.304234 4.963954 4.307959 0.000000 40 H 4.757389 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731745 9.991233 7.242798 5.377142 42 H 11.087189 12.184117 13.834669 11.494213 9.442600 43 H 9.715100 11.114744 13.068658 11.478350 9.188137 44 H 5.965641 7.011443 8.965200 8.253521 6.074794 45 H 4.771466 5.428469 7.244048 6.627528 4.575462 46 H 5.813917 6.860719 8.424547 6.308416 3.967531 47 H 5.432668 7.011780 8.900374 7.515191 5.116856 48 H 6.732066 8.111576 9.907310 8.017837 5.634442 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957392 4.510145 0.000000 45 H 4.539566 7.164288 6.067821 1.773145 0.000000 46 H 3.523818 6.455027 6.092637 4.758719 4.400693 47 H 4.916960 6.925608 6.014277 4.911068 4.845064 48 H 3.563136 5.188306 4.586001 4.420075 4.745788 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574363744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030290759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000018 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3336 928. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000323 -0.000002985 -0.000001835 2 9 -0.000000439 -0.000001615 -0.000000934 3 9 0.000002190 0.000002583 0.000001241 4 8 0.000000689 0.000000711 0.000000418 5 7 -0.000002058 0.000000725 0.000000915 6 7 -0.000002323 0.000001535 0.000001232 7 7 -0.000002653 0.000002241 0.000001831 8 7 0.000000316 -0.000000829 -0.000000696 9 7 0.000000119 0.000002007 0.000001228 10 6 -0.000002747 0.000002227 0.000001986 11 6 -0.000002540 0.000000925 0.000001170 12 6 -0.000001337 -0.000000330 -0.000000040 13 6 -0.000000020 -0.000000119 -0.000000180 14 6 0.000000823 -0.000001225 -0.000000991 15 6 0.000002259 -0.000001154 -0.000001134 16 6 0.000000564 -0.000001771 -0.000001005 17 6 -0.000000336 -0.000002558 -0.000001578 18 6 0.000000096 -0.000001386 -0.000000890 19 6 0.000000128 0.000001429 0.000000920 20 6 0.000000021 -0.000000646 -0.000000501 21 6 -0.000000687 -0.000001071 -0.000000556 22 6 -0.000000694 -0.000000358 -0.000000116 23 6 0.000000118 0.000000702 0.000000416 24 6 0.000000789 0.000001131 0.000000577 25 6 0.000000747 0.000000464 0.000000149 26 6 0.000000502 0.000000138 -0.000000014 27 6 0.000001154 0.000001232 0.000000637 28 6 0.000001363 0.000001596 0.000000794 29 6 0.000001168 0.000000839 0.000000284 30 6 0.000000422 -0.000000243 -0.000000168 31 6 0.000000119 -0.000000558 -0.000000351 32 1 -0.000002978 0.000003076 0.000002475 33 1 -0.000002303 0.000000737 0.000000804 34 1 0.000000574 0.000000445 0.000000198 35 1 0.000000351 -0.000001980 -0.000001326 36 1 -0.000000733 -0.000003124 -0.000001863 37 1 -0.000001298 -0.000001896 -0.000000941 38 1 -0.000001234 -0.000000672 -0.000000197 39 1 0.000001392 0.000001963 0.000000996 40 1 0.000001356 0.000000716 0.000000241 41 1 0.000001447 0.000001842 0.000000898 42 1 0.000001356 0.000001121 0.000000468 43 1 0.000000144 -0.000000833 -0.000000561 44 1 -0.000001858 -0.000001024 -0.000000322 45 1 -0.000001694 -0.000000642 -0.000000145 46 1 0.000002718 -0.000000436 -0.000000748 47 1 0.000002731 -0.000001947 -0.000001710 48 1 0.000002597 -0.000000983 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000038 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 71 DE= -4.68D-11 DEPred=-1.68D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00286 0.00325 0.00450 0.00739 Eigenvalues --- 0.00870 0.00964 0.01507 0.01600 0.01656 Eigenvalues --- 0.01811 0.01905 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02289 0.02298 0.02441 Eigenvalues --- 0.02490 0.02582 0.03055 0.03392 0.04684 Eigenvalues --- 0.04795 0.04902 0.05263 0.05503 0.05564 Eigenvalues --- 0.05636 0.06062 0.06240 0.06747 0.07273 Eigenvalues --- 0.07329 0.08460 0.08510 0.09363 0.12762 Eigenvalues --- 0.15292 0.15690 0.15786 0.15919 0.15987 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16031 0.16094 0.16179 0.17066 0.18591 Eigenvalues --- 0.19331 0.20638 0.21250 0.22013 0.22142 Eigenvalues --- 0.22638 0.22962 0.23424 0.23733 0.23978 Eigenvalues --- 0.24329 0.24730 0.24944 0.24982 0.25056 Eigenvalues --- 0.25212 0.25459 0.25818 0.25968 0.27278 Eigenvalues --- 0.27945 0.29318 0.29697 0.30185 0.30557 Eigenvalues --- 0.31888 0.33585 0.34391 0.34460 0.34598 Eigenvalues --- 0.34604 0.34819 0.34891 0.34975 0.35298 Eigenvalues --- 0.35363 0.35389 0.35418 0.35431 0.35457 Eigenvalues --- 0.35658 0.35917 0.36034 0.36634 0.37193 Eigenvalues --- 0.40944 0.41426 0.42215 0.42310 0.42816 Eigenvalues --- 0.43047 0.43789 0.45378 0.46266 0.46521 Eigenvalues --- 0.46817 0.47010 0.47182 0.47357 0.47798 Eigenvalues --- 0.48099 0.48424 0.49512 0.51631 0.52350 Eigenvalues --- 0.53008 0.54226 0.54676 0.56124 0.59477 Eigenvalues --- 0.64106 0.67609 1.25863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.99182694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25501593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 -0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 -0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 -0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14526 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.264018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796829 2.824172 3 9 0 2.464209 9.475790 0.054674 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160496 5.095213 6 7 0 2.109122 10.876168 5.923589 7 7 0 2.699904 12.491236 4.453089 8 7 0 -0.529462 7.361485 6.476717 9 7 0 3.814897 4.263608 11.912354 10 6 0 3.051024 11.701016 5.500408 11 6 0 1.453075 12.115823 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322163 4.372803 15 6 0 -1.376700 7.099895 3.447589 16 6 0 -1.519712 7.874381 5.800286 17 6 0 -2.201391 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764749 19 6 0 3.015963 4.735903 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417054 10.052481 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315568 10.349295 24 6 0 2.251701 5.350595 8.964500 25 6 0 1.295016 5.914487 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350976 9.800099 0.739054 29 6 0 0.394707 10.599311 0.128556 30 6 0 -0.748834 10.926076 0.851646 31 6 0 -0.893632 10.448154 2.145099 32 1 0 4.024541 11.737362 5.970468 33 1 0 0.791198 12.502597 3.462569 34 1 0 0.849606 7.941605 5.352549 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104579 8.979822 37 1 0 -0.985661 6.851648 10.484769 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163594 4.934113 8.548903 40 1 0 1.454387 5.936726 7.061482 41 1 0 1.972788 8.705778 2.481422 42 1 0 0.543984 10.955175 -0.885127 43 1 0 -1.529222 11.547654 0.425440 44 1 0 -0.975081 11.057002 4.874436 45 1 0 -0.276063 10.079114 6.177952 46 1 0 -0.498537 6.482911 3.651310 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414368 3.857458 5.491203 2.828171 0.000000 6 N 5.918655 5.158683 6.044113 3.047592 1.349150 7 N 7.604254 5.267291 5.338026 4.417395 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619545 13.022894 8.918359 10.074937 10 C 7.199026 5.799419 5.912022 3.990901 2.080843 11 C 6.558817 3.964832 5.037613 3.754201 1.344717 12 C 4.052413 3.005694 5.794463 2.422955 1.442461 13 C 4.016652 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802893 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302496 9.520254 4.940033 5.875121 18 C 2.541727 6.310524 8.754308 4.025745 5.293920 19 C 8.184068 11.505280 12.133929 7.885543 9.078201 20 C 3.979944 7.583908 9.423987 4.683237 5.988809 21 C 4.700435 8.667913 10.762686 5.995803 6.960614 22 C 6.075046 9.888376 11.539442 6.874206 7.863135 23 C 6.759568 10.151873 11.111768 6.676145 7.916688 24 C 6.290303 9.249890 9.820763 5.529110 7.077602 25 C 4.973005 7.936140 8.906638 4.399949 6.066374 26 C 5.254860 2.375945 3.627894 2.357730 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045414 30 C 6.926738 2.346904 3.614158 4.797022 4.627960 31 C 5.594080 1.355625 4.073139 3.684589 3.621772 32 H 7.994046 6.873614 6.522726 4.708323 3.122847 33 H 6.728630 3.344515 4.855335 4.247139 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237576 35 H 2.859032 2.265177 6.244492 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793491 37 H 4.426876 8.677930 11.294893 6.499530 7.203636 38 H 6.776609 10.749757 12.580014 7.892974 8.702681 39 H 7.115645 9.692803 9.657530 5.724740 7.417894 40 H 4.911217 7.321504 7.914548 3.567113 5.593925 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991508 6.008082 43 H 7.368714 2.559799 4.514153 5.767061 5.364680 44 H 4.108318 2.313098 6.128544 3.364951 2.072362 45 H 3.472942 3.844872 6.735549 2.717477 2.046571 46 H 4.221828 4.646545 5.538138 2.604294 5.144469 47 H 3.518548 4.379210 6.626847 3.933375 5.938469 48 H 4.646105 3.475040 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390479 0.000000 9 N 9.083003 11.161438 7.616853 0.000000 10 C 1.321603 1.358164 5.710043 9.849446 0.000000 11 C 2.203381 1.322076 5.622080 11.240214 2.086644 12 C 2.430592 3.595027 3.343741 9.959102 3.466848 13 C 3.268313 4.342519 2.936185 9.932447 4.233660 14 C 4.599467 5.839134 2.466941 10.019127 5.691196 15 C 5.704539 6.833468 3.156241 10.327122 6.707393 16 C 4.711090 6.398081 1.304307 8.879928 5.968642 17 C 5.997132 8.001862 2.305017 7.760174 7.317594 18 C 5.207976 7.321508 1.376174 6.856096 6.512288 19 C 8.153578 10.291405 6.471179 1.163359 9.006869 20 C 5.575661 7.805375 2.454857 5.389449 6.798388 21 C 6.462747 8.719622 3.724415 4.831541 7.648983 22 C 7.175654 9.430185 4.867731 3.509057 8.251523 23 C 7.107232 9.311194 5.075045 2.592278 8.082027 24 C 6.308679 8.458278 4.238822 3.509269 7.277822 25 C 5.492517 7.666663 2.858267 4.832168 6.595772 26 C 3.956542 4.229989 4.394267 11.252934 4.540622 27 C 4.285108 4.257643 5.156893 11.401964 4.591686 28 C 5.349028 4.780782 6.511809 12.710872 5.401309 29 C 6.049650 5.253084 7.185871 13.809298 6.093157 30 C 5.821941 5.226271 6.663021 13.695086 6.053960 31 C 4.845277 4.734396 5.331328 12.482713 5.328046 32 H 2.100638 2.150681 6.335892 9.550234 1.081672 33 H 3.230915 2.150446 6.104118 12.182880 3.146765 34 H 3.244091 4.993173 1.871395 8.084037 4.359045 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861114 8.893528 3.349020 7.722135 8.170928 37 H 6.824867 9.042649 4.066022 5.637492 8.040836 38 H 7.996014 10.236477 5.828110 3.490161 9.043055 39 H 6.581201 8.608182 4.881061 3.490928 7.422733 40 H 5.110927 7.163563 2.511483 5.648211 6.181686 41 H 4.071571 4.329648 4.902118 10.586252 4.387290 42 H 6.986738 5.958526 8.262182 14.807143 6.900478 43 H 6.627072 5.915895 7.425732 14.613902 6.837944 44 H 3.262779 3.967376 4.052496 10.891574 4.125059 45 H 2.527668 4.201174 2.745720 9.134519 3.762863 46 H 5.591409 6.853674 2.959016 9.579972 6.576258 47 H 6.617916 7.836972 3.472765 10.541405 7.685211 48 H 6.028824 6.809968 4.157436 11.270757 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324810 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811227 3.913747 2.553569 1.532997 0.000000 16 C 5.413979 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781258 3.914684 4.691802 18 C 6.619999 4.331808 4.226515 3.661933 4.345186 19 C 10.281976 8.883462 8.850535 8.888888 9.227831 20 C 7.321845 5.299508 5.225500 4.916065 5.463558 21 C 8.296081 6.323469 6.462055 6.129625 6.763635 22 C 9.167531 7.399503 7.522740 7.323847 7.871839 23 C 9.170474 7.597956 7.554992 7.514545 7.902724 24 C 8.299161 6.772811 6.532826 6.569519 6.830933 25 C 7.332738 5.582678 5.284205 5.209738 5.523345 26 C 3.187049 2.502835 1.520207 2.534757 3.001355 27 C 3.557960 3.558818 2.529398 3.631766 3.688094 28 C 4.185642 4.691623 3.804264 4.784176 4.697604 29 C 4.493848 5.048854 4.347037 5.135730 5.138071 30 C 4.199805 4.366738 3.844403 4.425715 4.666133 31 C 3.551201 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526869 4.801229 5.821442 34 H 4.365928 2.663780 1.921353 2.471824 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685946 5.840075 4.953261 5.697625 37 H 8.535400 6.468711 6.753633 6.299216 7.052407 38 H 9.998900 8.254145 8.482645 8.257798 8.857622 39 H 8.556018 7.242461 6.880324 7.045017 7.164376 40 H 6.799347 5.117472 4.578737 4.582175 4.735846 41 H 3.864708 3.802707 2.723001 3.875157 3.838152 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862909 5.049458 4.694525 5.099561 5.379518 44 H 2.727596 1.090503 2.193518 2.810901 4.225622 45 H 3.309841 1.091112 2.181690 2.753362 4.188321 46 H 5.988886 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172246 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692784 29 C 6.577139 8.977075 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406287 7.713077 32 H 6.759462 7.928155 7.032785 8.803394 7.107627 33 H 5.676760 7.563838 7.156547 11.194090 8.009229 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839397 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826088 44 H 3.359002 5.079782 4.953021 9.799767 6.063346 45 H 2.559325 3.872745 3.486411 8.044741 4.415803 46 H 2.756281 4.797669 4.168666 8.517692 5.050028 47 H 2.702896 4.532621 4.420899 9.432840 5.596719 48 H 3.435155 5.726815 5.396809 10.189075 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626745 9.520299 9.268237 8.057028 6.988824 28 C 10.013041 10.904590 10.627080 9.395070 8.353976 29 C 10.780092 11.772780 11.621965 10.443723 9.319230 30 C 10.267466 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034650 10.110673 9.076478 7.823895 32 H 7.867466 8.299727 8.023353 7.273100 6.785117 33 H 9.013161 9.971214 10.031249 9.140867 8.092028 34 H 5.029539 5.920318 5.767781 4.661051 3.470596 35 H 6.797985 8.064120 8.383644 7.524491 6.151323 36 H 2.940050 4.261549 5.278874 5.290471 4.290571 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567424 7.305159 6.340685 42 H 11.858652 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152336 12.248318 11.207787 9.956580 44 H 7.008911 8.164290 8.484997 7.726825 6.498053 45 H 5.334540 6.432042 6.740160 6.042627 4.862017 46 H 6.414540 7.393461 7.255447 6.089001 4.861688 47 H 6.811012 7.960329 8.092218 7.109951 5.798134 48 H 7.817979 8.910327 8.888746 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506548 5.411275 6.186163 6.971283 7.045965 33 H 3.029876 3.510028 3.877419 3.859449 3.416728 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975151 10.539346 11.924632 12.764109 12.310563 39 H 8.075045 8.096453 9.378547 10.519669 10.509922 40 H 5.840154 6.067107 7.410090 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960763 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491123 5.257612 47 H 4.009169 4.748928 5.679546 6.002375 5.433432 48 H 2.665079 3.207647 3.966904 4.283434 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362698 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986964 4.937416 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829449 8.733359 8.487916 5.171036 5.219396 37 H 9.082588 8.327739 9.187042 5.558407 6.815498 38 H 10.966887 9.048670 10.807336 6.942573 8.936775 39 H 9.374136 7.326237 9.422367 4.961474 8.060636 40 H 7.073683 6.437654 7.516825 2.702916 5.604246 41 H 3.371253 5.057037 4.095685 3.176298 4.531468 42 H 3.392062 7.728213 4.621482 6.934235 6.071577 43 H 2.137780 7.850325 3.939596 6.552772 4.572899 44 H 2.797608 5.163371 2.683813 3.641946 2.564589 45 H 4.096521 4.613895 3.792838 2.552913 3.055814 46 H 4.260038 7.310676 6.159193 2.615242 3.063802 47 H 4.433248 8.530170 6.745736 3.861945 2.517265 48 H 3.079506 7.764846 5.621629 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304243 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731769 9.991253 7.242776 5.377113 42 H 11.087191 12.184141 13.834688 11.494193 9.442578 43 H 9.715103 11.114767 13.068675 11.478332 9.188117 44 H 5.965662 7.011487 8.965229 8.253490 6.074760 45 H 4.771479 5.428511 7.244076 6.627494 4.575420 46 H 5.813911 6.860716 8.424549 6.308438 3.967556 47 H 5.432655 7.011762 8.900363 7.515217 5.116887 48 H 6.732059 8.111575 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523808 6.455018 6.092633 4.758722 4.400692 47 H 4.916953 6.925602 6.014277 4.911073 4.845059 48 H 3.563132 5.188299 4.585998 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574370618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030297858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1715. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3119 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1479. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000178 -0.000003044 -0.000001897 2 9 -0.000000457 -0.000001625 -0.000000976 3 9 0.000002179 0.000002607 0.000001241 4 8 0.000000623 0.000000781 0.000000168 5 7 -0.000002073 0.000000990 0.000000618 6 7 -0.000002005 0.000001361 0.000001357 7 7 -0.000003025 0.000002175 0.000001707 8 7 0.000000306 -0.000000855 -0.000000614 9 7 0.000000086 0.000002025 0.000001201 10 6 -0.000002732 0.000002160 0.000002142 11 6 -0.000002414 0.000001121 0.000001199 12 6 -0.000001507 -0.000000551 -0.000000032 13 6 0.000000255 -0.000000070 -0.000000183 14 6 0.000000721 -0.000001377 -0.000000894 15 6 0.000002332 -0.000001045 -0.000001033 16 6 0.000000351 -0.000001654 -0.000001175 17 6 -0.000000417 -0.000002481 -0.000001613 18 6 0.000000080 -0.000001434 -0.000000823 19 6 0.000000209 0.000001380 0.000000953 20 6 0.000000039 -0.000000670 -0.000000340 21 6 -0.000000698 -0.000001000 -0.000000666 22 6 -0.000000501 -0.000000426 -0.000000151 23 6 -0.000000084 0.000000794 0.000000486 24 6 0.000000772 0.000001114 0.000000542 25 6 0.000000768 0.000000384 0.000000157 26 6 0.000000472 0.000000179 0.000000080 27 6 0.000001263 0.000001245 0.000000524 28 6 0.000001312 0.000001563 0.000000903 29 6 0.000001159 0.000000858 0.000000281 30 6 0.000000524 -0.000000254 -0.000000265 31 6 0.000000025 -0.000000535 -0.000000295 32 1 -0.000002974 0.000003094 0.000002461 33 1 -0.000002251 0.000000670 0.000000904 34 1 0.000000591 0.000000347 0.000000338 35 1 0.000000327 -0.000001979 -0.000001339 36 1 -0.000000636 -0.000003156 -0.000001840 37 1 -0.000001303 -0.000001842 -0.000000961 38 1 -0.000001218 -0.000000651 -0.000000212 39 1 0.000001376 0.000001933 0.000001013 40 1 0.000001319 0.000000719 0.000000199 41 1 0.000001444 0.000001835 0.000000914 42 1 0.000001347 0.000001116 0.000000498 43 1 0.000000133 -0.000000838 -0.000000558 44 1 -0.000001842 -0.000001003 -0.000000407 45 1 -0.000001716 -0.000000559 -0.000000038 46 1 0.000002703 -0.000000444 -0.000000763 47 1 0.000002712 -0.000001977 -0.000001727 48 1 0.000002599 -0.000000978 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000046 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 72 DE= 1.00D-11 DEPred=-1.26D-11 R=-7.91D-01 Trust test=-7.91D-01 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00298 0.00337 0.00474 0.00674 Eigenvalues --- 0.00877 0.00967 0.01515 0.01604 0.01655 Eigenvalues --- 0.01810 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02299 0.02440 Eigenvalues --- 0.02491 0.02597 0.03056 0.03392 0.04687 Eigenvalues --- 0.04801 0.04904 0.05261 0.05497 0.05559 Eigenvalues --- 0.05636 0.06057 0.06258 0.06727 0.07250 Eigenvalues --- 0.07305 0.08473 0.08499 0.09369 0.12740 Eigenvalues --- 0.15148 0.15708 0.15770 0.15911 0.15987 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16030 0.16100 0.16164 0.16979 0.18562 Eigenvalues --- 0.19276 0.20672 0.21251 0.22013 0.22173 Eigenvalues --- 0.22679 0.22963 0.23410 0.23746 0.23968 Eigenvalues --- 0.24337 0.24728 0.24948 0.24979 0.25058 Eigenvalues --- 0.25211 0.25458 0.25824 0.25975 0.27276 Eigenvalues --- 0.27945 0.29363 0.29701 0.30197 0.30536 Eigenvalues --- 0.31894 0.33611 0.34393 0.34461 0.34593 Eigenvalues --- 0.34608 0.34820 0.34884 0.34974 0.35298 Eigenvalues --- 0.35363 0.35390 0.35420 0.35431 0.35456 Eigenvalues --- 0.35658 0.35917 0.36028 0.36642 0.37181 Eigenvalues --- 0.40942 0.41437 0.42174 0.42305 0.42850 Eigenvalues --- 0.43007 0.43766 0.45378 0.46288 0.46495 Eigenvalues --- 0.46805 0.47004 0.47186 0.47343 0.47800 Eigenvalues --- 0.48164 0.48344 0.49531 0.51572 0.52303 Eigenvalues --- 0.53022 0.54224 0.54828 0.56131 0.59531 Eigenvalues --- 0.63931 0.67522 1.25861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.85752718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34709605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 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 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.267765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984564 6.706577 2 9 0 -2.013902 10.796819 2.824169 3 9 0 2.464226 9.475803 0.054687 4 8 0 1.049265 8.394191 4.507855 5 7 0 1.082879 11.160503 5.095209 6 7 0 2.109128 10.876175 5.923568 7 7 0 2.699876 12.491264 4.453079 8 7 0 -0.529462 7.361479 6.476717 9 7 0 3.814890 4.263588 11.912350 10 6 0 3.051016 11.701035 5.500385 11 6 0 1.453047 12.115844 4.224254 12 6 0 -0.144421 10.404214 5.144752 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387619 8.322158 4.372803 15 6 0 -1.376692 7.099890 3.447590 16 6 0 -1.519711 7.874378 5.800286 17 6 0 -2.201388 7.296841 8.062147 18 6 0 -0.888185 7.035689 7.764751 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664228 21 6 0 -0.089874 6.417077 10.052485 22 6 0 0.857225 5.852492 10.892014 23 6 0 2.034405 5.315556 10.349294 24 6 0 2.251683 5.350557 8.964496 25 6 0 1.295000 5.914454 8.134171 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203946 9.323248 2.033710 28 6 0 1.350989 9.800107 0.739063 29 6 0 0.394718 10.599315 0.128562 30 6 0 -0.748827 10.926073 0.851648 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024540 11.737385 5.970432 33 1 0 0.791157 12.502620 3.462584 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242404 8.956943 4.125576 36 1 0 -2.739524 7.104591 8.979829 37 1 0 -0.985636 6.851696 10.484774 38 1 0 0.697456 5.832044 11.965098 39 1 0 3.163564 4.934052 8.548897 40 1 0 1.454360 5.936674 7.061477 41 1 0 1.972799 8.705786 2.481431 42 1 0 0.543998 10.955181 -0.885121 43 1 0 -1.529216 11.547649 0.425439 44 1 0 -0.975087 11.056993 4.874438 45 1 0 -0.276059 10.079112 6.177955 46 1 0 -0.498529 6.482906 3.651315 47 1 0 -2.273875 6.495019 3.601591 48 1 0 -1.346506 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893380 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414361 3.857453 5.491192 2.828179 0.000000 6 N 5.918659 5.158677 6.044079 3.047588 1.349151 7 N 7.604246 5.267276 5.338013 4.417412 2.190419 8 N 2.553787 5.229362 7.394255 2.726772 4.352102 9 N 9.344814 12.619547 13.022890 8.918358 10.074956 10 C 7.199027 5.799408 5.911988 3.990908 2.080843 11 C 6.558804 3.964820 5.037617 3.754220 1.344717 12 C 4.052404 3.005696 5.794459 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744836 3.802891 5.648842 2.946972 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250791 17 C 1.714922 6.302492 9.520255 4.940031 5.875118 18 C 2.541726 6.310522 8.754308 4.025743 5.293925 19 C 8.184067 11.505282 12.133926 7.885542 9.078220 20 C 3.979944 7.583907 9.423986 4.683236 5.988819 21 C 4.700435 8.667905 10.762676 5.995792 6.960605 22 C 6.075047 9.888370 11.539432 6.874197 7.863132 23 C 6.759567 10.151874 11.111766 6.676144 7.916705 24 C 6.290301 9.249897 9.820770 5.529119 7.077638 25 C 4.973003 7.936148 8.906647 4.399960 6.066409 26 C 5.254858 2.375945 3.627894 2.357729 2.957912 27 C 6.423559 3.626401 2.351194 2.647351 3.572525 28 C 7.602523 4.082106 1.346418 4.033786 4.571495 29 C 7.848565 3.620325 2.355970 4.946637 5.045401 30 C 6.926736 2.346904 3.614158 4.797021 4.627949 31 C 5.594077 1.355625 4.073139 3.684588 3.621763 32 H 7.994052 6.873603 6.522681 4.708326 3.122848 33 H 6.728610 3.344501 4.855362 4.247164 2.133505 34 H 4.076662 4.769138 5.747011 0.978883 3.237587 35 H 2.859032 2.265174 6.244495 3.361237 4.105286 36 H 2.451018 7.214653 10.599991 6.001378 6.793486 37 H 4.426877 8.677914 11.294875 6.499513 7.203609 38 H 6.776610 10.749746 12.579998 7.892961 8.702667 39 H 7.115643 9.692817 9.657545 5.724756 7.417944 40 H 4.911213 7.321518 7.914567 3.567138 5.593978 41 H 6.561618 4.514828 2.592975 2.248644 3.694512 42 H 8.887387 4.508521 2.599822 5.991507 6.008068 43 H 7.368711 2.559799 4.514153 5.767060 5.364669 44 H 4.108301 2.313100 6.128543 3.364951 2.072361 45 H 3.472936 3.844877 6.735544 2.717476 2.046572 46 H 4.221833 4.646544 5.538148 2.604292 5.144472 47 H 3.518558 4.379207 6.626855 3.933373 5.938470 48 H 4.646111 3.475038 4.927584 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390496 0.000000 9 N 9.083031 11.161480 7.616852 0.000000 10 C 1.321603 1.358164 5.710061 9.849489 0.000000 11 C 2.203381 1.322076 5.622092 11.240243 2.086644 12 C 2.430593 3.595027 3.343743 9.959107 3.466849 13 C 3.268308 4.342522 2.936185 9.932447 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704536 6.833472 3.156238 10.327114 6.707392 16 C 4.711098 6.398087 1.304307 8.879927 5.968651 17 C 5.997141 8.001862 2.305017 7.760174 7.317603 18 C 5.207991 7.321520 1.376173 6.856095 6.512305 19 C 8.153605 10.291445 6.471178 1.163359 9.006910 20 C 5.575682 7.805396 2.454857 5.389448 6.798414 21 C 6.462748 8.719621 3.724412 4.831542 7.648988 22 C 7.175660 9.430193 4.867729 3.509057 8.251536 23 C 7.107258 9.311229 5.075044 2.592278 8.082065 24 C 6.308725 8.458337 4.238823 3.509268 7.277883 25 C 5.492562 7.666717 2.858268 4.832168 6.595828 26 C 3.956525 4.229983 4.394268 11.252933 4.540608 27 C 4.285082 4.257638 5.156894 11.401962 4.591664 28 C 5.348998 4.780768 6.511810 12.710869 5.401278 29 C 6.049623 5.253063 7.185872 13.809297 6.093126 30 C 5.821921 5.226249 6.663021 13.695085 6.053935 31 C 4.845262 4.734381 5.331328 12.482713 5.328028 32 H 2.100639 2.150681 6.335914 9.550288 1.081672 33 H 3.230915 2.150446 6.104126 12.182904 3.146765 34 H 3.244098 4.993194 1.871396 8.084036 4.359060 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861122 8.893525 3.349020 7.722132 8.170936 37 H 6.824851 9.042625 4.066017 5.637493 8.040820 38 H 7.996009 10.236471 5.828107 3.490162 9.043054 39 H 6.581262 8.608263 4.881063 3.490927 7.422813 40 H 5.110990 7.163638 2.511487 5.648211 6.181762 41 H 4.071544 4.329651 4.902120 10.586249 4.387271 42 H 6.986709 5.958501 8.262183 14.807141 6.900443 43 H 6.627054 5.915870 7.425732 14.613903 6.837918 44 H 3.262782 3.967372 4.052493 10.891576 4.125059 45 H 2.527675 4.201175 2.745724 9.134522 3.762867 46 H 5.591405 6.853684 2.959011 9.579962 6.576261 47 H 6.617916 7.836976 3.472762 10.541398 7.685212 48 H 6.028815 6.809967 4.157433 11.270748 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953170 2.505720 1.501887 2.481021 17 C 7.162898 4.732660 4.781255 3.914684 4.691806 18 C 6.620005 4.331805 4.226513 3.661932 4.345185 19 C 10.282003 8.883466 8.850535 8.888886 9.227824 20 C 7.321857 5.299508 5.225499 4.916064 5.463555 21 C 8.296073 6.323454 6.462045 6.129622 6.763635 22 C 9.167530 7.399492 7.522731 7.323844 7.871838 23 C 9.170497 7.597959 7.554992 7.514543 7.902718 24 C 8.299206 6.772828 6.532835 6.569519 6.830924 25 C 7.332780 5.582696 5.284215 5.209738 5.523335 26 C 3.187052 2.502834 1.520207 2.534758 3.001356 27 C 3.557966 3.558815 2.529397 3.631769 3.688099 28 C 4.185643 4.691620 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135732 5.138076 30 C 4.199794 4.366737 3.844403 4.425716 4.666135 31 C 3.551193 3.092112 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157495 6.596033 7.552774 33 H 1.080664 2.847509 3.526881 4.801231 5.821451 34 H 4.365948 2.663782 1.921354 2.471824 3.048568 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081200 5.685937 5.840072 4.953262 5.697631 37 H 8.535370 6.468683 6.753615 6.299210 7.052410 38 H 9.998887 8.254127 8.482632 8.257794 8.857622 39 H 8.556082 7.242488 6.880339 7.045019 7.164363 40 H 6.799410 5.117504 4.578757 4.582177 4.735832 41 H 3.864721 3.802704 2.723001 3.875160 3.838158 42 H 5.317820 6.094002 5.431359 6.189484 6.109395 43 H 4.862893 5.049457 4.694525 5.099561 5.379519 44 H 2.727589 1.090503 2.193517 2.810896 4.225618 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988898 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515732 10.418635 7.308208 28 C 6.129056 8.515473 7.875036 11.750645 8.692783 29 C 6.577140 8.977075 8.523887 12.808932 9.494789 30 C 5.864821 8.201985 7.933820 12.641438 9.044798 31 C 4.514052 6.830258 6.574602 11.406288 7.713076 32 H 6.759473 7.928170 7.032808 8.803445 7.107660 33 H 5.676758 7.563824 7.156547 11.194113 8.009236 34 H 2.412189 4.131126 3.107943 7.020672 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646335 6.839396 42 H 7.644927 10.048591 9.603845 13.824028 10.567393 43 H 6.510145 8.765871 8.639109 13.541961 9.826087 44 H 3.358994 5.079768 4.953013 9.799769 6.063342 45 H 2.559327 3.872739 3.486409 8.044743 4.415802 46 H 2.756281 4.797672 4.168664 8.517682 5.050024 47 H 2.702898 4.532629 4.420900 9.432833 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949005 7.849220 6.649391 27 C 8.626734 9.520289 9.268236 8.057036 6.988833 28 C 10.013031 10.904580 10.627078 9.395078 8.353984 29 C 10.780083 11.772771 11.621964 10.443730 9.319238 30 C 10.267456 11.363519 11.376712 10.291149 9.073516 31 C 8.911919 10.034643 10.110672 9.076486 7.823903 32 H 7.867479 8.299748 8.023400 7.273170 6.785181 33 H 9.013148 9.971208 10.031267 9.140906 8.092065 34 H 5.029530 5.920310 5.767780 4.661058 3.470606 35 H 6.797982 8.064118 8.383643 7.524493 6.151326 36 H 2.940054 4.261550 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567422 7.305167 6.340695 42 H 11.858642 12.838864 12.658545 11.460495 10.359563 43 H 11.003385 12.152329 12.248317 11.207794 9.956587 44 H 7.008893 8.164276 8.484998 7.726838 6.498066 45 H 5.334524 6.432030 6.740162 6.042643 4.862036 46 H 6.414539 7.393458 7.255439 6.088988 4.861675 47 H 6.811018 7.960332 8.092213 7.109938 5.798121 48 H 7.817978 8.910324 8.888739 7.764259 6.488117 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411246 6.186125 6.971244 7.045935 33 H 3.029891 3.510055 3.877442 3.859461 3.416729 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102054 36 H 7.271798 8.289871 9.586883 10.019056 9.199670 37 H 8.272315 9.073220 10.446618 11.099601 10.462014 38 H 9.975138 10.539332 11.924617 12.764095 12.310550 39 H 8.075060 8.096469 9.378562 10.519684 10.509936 40 H 5.840173 6.067127 7.410109 8.421898 8.264993 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960764 4.031275 45 H 3.453177 4.465032 5.683896 6.108658 5.413908 46 H 3.330017 3.685459 4.785995 5.491129 5.257615 47 H 4.009170 4.748933 5.679552 6.002380 5.433433 48 H 2.665080 3.207651 3.966910 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986978 4.937438 0.000000 35 H 2.822264 7.099925 4.713160 3.478064 0.000000 36 H 7.829446 8.733373 8.487898 5.171034 5.219397 37 H 9.082572 8.327731 9.187006 5.558392 6.815492 38 H 10.966875 9.048678 10.807317 6.942561 8.936772 39 H 9.374150 7.326329 9.422426 4.961488 8.060640 40 H 7.073699 6.437736 7.516882 2.702939 5.604249 41 H 3.371253 5.057011 4.095716 3.176298 4.531470 42 H 3.392062 7.728170 4.621493 6.934235 6.071579 43 H 2.137780 7.850296 3.939588 6.552772 4.572899 44 H 2.797609 5.163372 2.683801 3.641946 2.564585 45 H 4.096523 4.613901 3.792832 2.552915 3.055820 46 H 4.260039 7.310677 6.159210 2.615238 3.063802 47 H 4.433247 8.530172 6.745740 3.861943 2.517264 48 H 3.079506 7.764836 5.621638 3.716988 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731751 9.991238 7.242792 5.377134 42 H 11.087190 12.184124 13.834674 11.494208 9.442594 43 H 9.715101 11.114750 13.068663 11.478345 9.188132 44 H 5.965647 7.011455 8.965208 8.253513 6.074785 45 H 4.771471 5.428481 7.244056 6.627520 4.575452 46 H 5.813915 6.860718 8.424548 6.308422 3.967537 47 H 5.432665 7.011775 8.900371 7.515198 5.116864 48 H 6.732064 8.111575 9.907311 8.017841 5.634446 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539568 7.164288 6.067820 1.773145 0.000000 46 H 3.523816 6.455025 6.092636 4.758719 4.400693 47 H 4.916959 6.925607 6.014277 4.911068 4.845064 48 H 3.563136 5.188304 4.586000 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574237394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030164442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000014 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2924 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000253 -0.000003005 -0.000001847 2 9 -0.000000497 -0.000001604 -0.000000924 3 9 0.000002128 0.000002601 0.000001281 4 8 0.000000659 0.000000728 0.000000418 5 7 -0.000002130 0.000000559 0.000000918 6 7 -0.000002314 0.000001524 0.000001254 7 7 -0.000002643 0.000002164 0.000001942 8 7 0.000000424 -0.000000862 -0.000000701 9 7 0.000000128 0.000002004 0.000001240 10 6 -0.000002731 0.000002353 0.000001859 11 6 -0.000002391 0.000001064 0.000001159 12 6 -0.000001373 -0.000000314 0.000000006 13 6 0.000000045 -0.000000167 -0.000000125 14 6 0.000000791 -0.000001250 -0.000000981 15 6 0.000002268 -0.000001175 -0.000001151 16 6 0.000000440 -0.000001683 -0.000001049 17 6 -0.000000379 -0.000002552 -0.000001549 18 6 0.000000026 -0.000001370 -0.000000887 19 6 0.000000105 0.000001437 0.000000891 20 6 0.000000031 -0.000000660 -0.000000461 21 6 -0.000000704 -0.000001060 -0.000000508 22 6 -0.000000708 -0.000000352 -0.000000111 23 6 0.000000151 0.000000686 0.000000432 24 6 0.000000808 0.000001118 0.000000583 25 6 0.000000783 0.000000442 0.000000118 26 6 0.000000504 0.000000154 -0.000000003 27 6 0.000001157 0.000001235 0.000000614 28 6 0.000001454 0.000001580 0.000000726 29 6 0.000001123 0.000000838 0.000000332 30 6 0.000000427 -0.000000241 -0.000000194 31 6 0.000000163 -0.000000545 -0.000000400 32 1 -0.000003028 0.000003058 0.000002460 33 1 -0.000002340 0.000000719 0.000000778 34 1 0.000000559 0.000000471 0.000000171 35 1 0.000000356 -0.000001990 -0.000001325 36 1 -0.000000715 -0.000003125 -0.000001879 37 1 -0.000001289 -0.000001886 -0.000000956 38 1 -0.000001234 -0.000000664 -0.000000194 39 1 0.000001388 0.000001959 0.000000991 40 1 0.000001345 0.000000718 0.000000231 41 1 0.000001456 0.000001835 0.000000910 42 1 0.000001362 0.000001119 0.000000468 43 1 0.000000151 -0.000000837 -0.000000557 44 1 -0.000001850 -0.000001028 -0.000000316 45 1 -0.000001702 -0.000000643 -0.000000131 46 1 0.000002719 -0.000000439 -0.000000749 47 1 0.000002735 -0.000001937 -0.000001708 48 1 0.000002597 -0.000000979 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000027 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 73 DE= 3.09D-11 DEPred=-9.27D-12 R=-3.34D+00 Trust test=-3.34D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00287 0.00324 0.00449 0.00739 Eigenvalues --- 0.00871 0.00964 0.01510 0.01599 0.01656 Eigenvalues --- 0.01811 0.01904 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02298 0.02441 Eigenvalues --- 0.02491 0.02583 0.03054 0.03393 0.04684 Eigenvalues --- 0.04799 0.04896 0.05264 0.05508 0.05564 Eigenvalues --- 0.05636 0.06064 0.06241 0.06746 0.07272 Eigenvalues --- 0.07333 0.08465 0.08504 0.09368 0.12760 Eigenvalues --- 0.15286 0.15716 0.15783 0.15918 0.15987 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16032 0.16098 0.16178 0.17048 0.18587 Eigenvalues --- 0.19332 0.20658 0.21283 0.22015 0.22150 Eigenvalues --- 0.22640 0.22963 0.23432 0.23731 0.23979 Eigenvalues --- 0.24337 0.24730 0.24948 0.24981 0.25060 Eigenvalues --- 0.25221 0.25455 0.25819 0.25981 0.27312 Eigenvalues --- 0.27982 0.29356 0.29713 0.30202 0.30561 Eigenvalues --- 0.31910 0.33603 0.34393 0.34461 0.34600 Eigenvalues --- 0.34605 0.34825 0.34894 0.34977 0.35299 Eigenvalues --- 0.35364 0.35389 0.35422 0.35431 0.35456 Eigenvalues --- 0.35658 0.35917 0.36045 0.36644 0.37179 Eigenvalues --- 0.40934 0.41428 0.42238 0.42310 0.42840 Eigenvalues --- 0.43015 0.43809 0.45378 0.46302 0.46516 Eigenvalues --- 0.46821 0.47011 0.47182 0.47357 0.47804 Eigenvalues --- 0.48141 0.48420 0.49518 0.51681 0.52360 Eigenvalues --- 0.53044 0.54235 0.54719 0.56138 0.59481 Eigenvalues --- 0.64085 0.67622 1.25880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.51415337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24081406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13993 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11530 0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01630 -0.00000 0.00000 -0.00000 -0.00000 0.01630 D89 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D90 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D91 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D92 -3.13118 -0.00000 0.00000 -0.00000 -0.00000 -3.13118 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D95 -0.00383 -0.00000 0.00000 0.00000 0.00000 -0.00383 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13272 -0.00000 0.00000 0.00000 0.00000 -3.13272 D99 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D100 0.00495 -0.00000 0.00000 0.00000 0.00000 0.00495 D101 -3.10354 -0.00000 0.00000 -0.00000 -0.00000 -3.10354 D102 0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.865067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984556 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475790 0.054676 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160496 5.095213 6 7 0 2.109123 10.876168 5.923587 7 7 0 2.699904 12.491237 4.453088 8 7 0 -0.529462 7.361485 6.476717 9 7 0 3.814897 4.263608 11.912353 10 6 0 3.051024 11.701016 5.500406 11 6 0 1.453073 12.115824 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099895 3.447589 16 6 0 -1.519712 7.874381 5.800286 17 6 0 -2.201392 7.296832 8.062143 18 6 0 -0.888187 7.035689 7.764749 19 6 0 3.015963 4.735903 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417054 10.052481 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251701 5.350595 8.964500 25 6 0 1.295016 5.914487 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033704 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599311 0.128557 30 6 0 -0.748833 10.926076 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737362 5.970465 33 1 0 0.791196 12.502598 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242407 8.956950 4.125579 36 1 0 -2.739530 7.104578 8.979823 37 1 0 -0.985661 6.851648 10.484769 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163594 4.934113 8.548903 40 1 0 1.454387 5.936726 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543986 10.955175 -0.885127 43 1 0 -1.529221 11.547654 0.425439 44 1 0 -0.975081 11.057002 4.874435 45 1 0 -0.276063 10.079115 6.177952 46 1 0 -0.498537 6.482911 3.651310 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241511 4.796115 0.000000 5 N 5.414368 3.857458 5.491203 2.828172 0.000000 6 N 5.918657 5.158683 6.044110 3.047591 1.349150 7 N 7.604255 5.267291 5.338024 4.417396 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619545 13.022892 8.918358 10.074937 10 C 7.199027 5.799419 5.912018 3.990901 2.080843 11 C 6.558818 3.964832 5.037613 3.754202 1.344717 12 C 4.052414 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875122 18 C 2.541727 6.310524 8.754308 4.025745 5.293920 19 C 8.184068 11.505281 12.133927 7.885542 9.078202 20 C 3.979944 7.583908 9.423986 4.683237 5.988810 21 C 4.700435 8.667913 10.762685 5.995802 6.960614 22 C 6.075046 9.888377 11.539441 6.874206 7.863136 23 C 6.759568 10.151873 11.111767 6.676144 7.916689 24 C 6.290303 9.249890 9.820762 5.529110 7.077603 25 C 4.973005 7.936140 8.906638 4.399948 6.066374 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594081 1.355625 4.073139 3.684588 3.621771 32 H 7.994047 6.873614 6.522722 4.708323 3.122847 33 H 6.728630 3.344515 4.855336 4.247141 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237576 35 H 2.859032 2.265177 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001380 6.793492 37 H 4.426876 8.677931 11.294892 6.499530 7.203636 38 H 6.776609 10.749757 12.580013 7.892974 8.702681 39 H 7.115645 9.692803 9.657529 5.724739 7.417895 40 H 4.911216 7.321504 7.914547 3.567113 5.593926 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364679 44 H 4.108319 2.313098 6.128543 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717477 2.046571 46 H 4.221828 4.646544 5.538139 2.604294 5.144469 47 H 3.518547 4.379209 6.626848 3.933375 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390479 0.000000 9 N 9.083003 11.161439 7.616853 0.000000 10 C 1.321603 1.358164 5.710043 9.849447 0.000000 11 C 2.203381 1.322076 5.622080 11.240215 2.086644 12 C 2.430592 3.595027 3.343741 9.959102 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233659 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833468 3.156241 10.327122 6.707392 16 C 4.711090 6.398082 1.304306 8.879927 5.968642 17 C 5.997133 8.001863 2.305017 7.760175 7.317595 18 C 5.207977 7.321509 1.376174 6.856096 6.512289 19 C 8.153578 10.291407 6.471179 1.163359 9.006870 20 C 5.575662 7.805376 2.454857 5.389449 6.798389 21 C 6.462748 8.719623 3.724415 4.831541 7.648984 22 C 7.175655 9.430186 4.867731 3.509057 8.251525 23 C 7.107232 9.311196 5.075045 2.592278 8.082028 24 C 6.308680 8.458279 4.238822 3.509268 7.277823 25 C 5.492517 7.666664 2.858267 4.832168 6.595773 26 C 3.956541 4.229988 4.394267 11.252933 4.540621 27 C 4.285106 4.257642 5.156892 11.401963 4.591684 28 C 5.349026 4.780780 6.511809 12.710871 5.401306 29 C 6.049648 5.253083 7.185871 13.809297 6.093155 30 C 5.821940 5.226270 6.663021 13.695085 6.053959 31 C 4.845276 4.734395 5.331328 12.482713 5.328045 32 H 2.100639 2.150680 6.335893 9.550235 1.081672 33 H 3.230915 2.150446 6.104118 12.182880 3.146765 34 H 3.244091 4.993173 1.871395 8.084036 4.359045 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861115 8.893529 3.349020 7.722135 8.170930 37 H 6.824868 9.042650 4.066022 5.637492 8.040837 38 H 7.996015 10.236478 5.828110 3.490161 9.043056 39 H 6.581201 8.608183 4.881061 3.490927 7.422734 40 H 5.110927 7.163564 2.511483 5.648211 6.181687 41 H 4.071569 4.329648 4.902118 10.586250 4.387288 42 H 6.986736 5.958524 8.262182 14.807142 6.900475 43 H 6.627071 5.915894 7.425732 14.613902 6.837942 44 H 3.262780 3.967376 4.052496 10.891574 4.125059 45 H 2.527668 4.201174 2.745721 9.134519 3.762863 46 H 5.591408 6.853674 2.959016 9.579972 6.576257 47 H 6.617916 7.836973 3.472765 10.541405 7.685210 48 H 6.028823 6.809967 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732669 4.781259 3.914684 4.691802 18 C 6.620000 4.331808 4.226515 3.661933 4.345186 19 C 10.281977 8.883462 8.850534 8.888888 9.227831 20 C 7.321845 5.299508 5.225500 4.916065 5.463558 21 C 8.296082 6.323469 6.462055 6.129625 6.763635 22 C 9.167531 7.399503 7.522739 7.323847 7.871839 23 C 9.170474 7.597956 7.554992 7.514545 7.902724 24 C 8.299162 6.772811 6.532826 6.569519 6.830933 25 C 7.332739 5.582679 5.284205 5.209737 5.523344 26 C 3.187049 2.502835 1.520207 2.534758 3.001355 27 C 3.557960 3.558818 2.529397 3.631766 3.688094 28 C 4.185642 4.691623 3.804264 4.784177 4.697604 29 C 4.493848 5.048854 4.347037 5.135731 5.138071 30 C 4.199805 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552775 33 H 1.080664 2.847510 3.526870 4.801230 5.821443 34 H 4.365929 2.663780 1.921353 2.471825 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535400 6.468711 6.753633 6.299216 7.052407 38 H 9.998901 8.254146 8.482644 8.257798 8.857622 39 H 8.556019 7.242461 6.880324 7.045017 7.164376 40 H 6.799348 5.117472 4.578737 4.582174 4.735846 41 H 3.864708 3.802707 2.723001 3.875157 3.838152 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862908 5.049458 4.694525 5.099561 5.379518 44 H 2.727595 1.090503 2.193518 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988886 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610128 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750646 8.692783 29 C 6.577139 8.977076 8.523888 12.808932 9.494789 30 C 5.864821 8.201987 7.933822 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406287 7.713077 32 H 6.759462 7.928157 7.032787 8.803395 7.107629 33 H 5.676760 7.563839 7.156547 11.194091 8.009229 34 H 2.412189 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824028 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359002 5.079783 4.953022 9.799767 6.063346 45 H 2.559325 3.872746 3.486411 8.044741 4.415803 46 H 2.756281 4.797669 4.168666 8.517691 5.050028 47 H 2.702896 4.532621 4.420899 9.432840 5.596719 48 H 3.435155 5.726815 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849211 6.649381 27 C 8.626744 9.520298 9.268237 8.057027 6.988824 28 C 10.013041 10.904589 10.627079 9.395070 8.353975 29 C 10.780092 11.772779 11.621964 10.443722 9.319229 30 C 10.267466 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034650 10.110672 9.076478 7.823895 32 H 7.867468 8.299729 8.023355 7.273101 6.785118 33 H 9.013162 9.971214 10.031250 9.140867 8.092029 34 H 5.029539 5.920318 5.767781 4.661050 3.470595 35 H 6.797985 8.064120 8.383643 7.524491 6.151323 36 H 2.940050 4.261549 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567423 7.305158 6.340684 42 H 11.858651 12.838873 12.658546 11.460487 10.359555 43 H 11.003394 12.152337 12.248317 11.207786 9.956580 44 H 7.008912 8.164290 8.484998 7.726825 6.498053 45 H 5.334541 6.432042 6.740161 6.042627 4.862018 46 H 6.414540 7.393461 7.255447 6.089001 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411272 6.186160 6.971280 7.045963 33 H 3.029877 3.510030 3.877420 3.859450 3.416729 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975151 10.539345 11.924631 12.764108 12.310563 39 H 8.075044 8.096452 9.378546 10.519668 10.509922 40 H 5.840154 6.067107 7.410090 8.421880 8.264977 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002376 5.433432 48 H 2.665079 3.207647 3.966904 4.283434 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986964 4.937418 0.000000 35 H 2.822265 7.099925 4.713167 3.478063 0.000000 36 H 7.829450 8.733361 8.487916 5.171036 5.219397 37 H 9.082589 8.327741 9.187042 5.558407 6.815498 38 H 10.966887 9.048672 10.807336 6.942572 8.936775 39 H 9.374136 7.326238 9.422368 4.961474 8.060636 40 H 7.073683 6.437654 7.516826 2.702915 5.604245 41 H 3.371253 5.057034 4.095687 3.176298 4.531469 42 H 3.392062 7.728210 4.621483 6.934235 6.071578 43 H 2.137780 7.850324 3.939597 6.552772 4.572900 44 H 2.797608 5.163371 2.683812 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055814 46 H 4.260037 7.310675 6.159194 2.615243 3.063802 47 H 4.433247 8.530170 6.745737 3.861946 2.517265 48 H 3.079505 7.764845 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242775 5.377112 42 H 11.087191 12.184141 13.834688 11.494192 9.442577 43 H 9.715104 11.114767 13.068675 11.478331 9.188117 44 H 5.965663 7.011487 8.965229 8.253490 6.074760 45 H 4.771479 5.428512 7.244077 6.627495 4.575420 46 H 5.813911 6.860716 8.424549 6.308438 3.967556 47 H 5.432655 7.011762 8.900364 7.515217 5.116887 48 H 6.732059 8.111575 9.907312 8.017853 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911073 4.845060 48 H 3.563132 5.188299 4.585998 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574365909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030293137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000013 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 -0.000003041 -0.000001883 2 9 -0.000000470 -0.000001625 -0.000000958 3 9 0.000002160 0.000002613 0.000001258 4 8 0.000000620 0.000000765 0.000000224 5 7 -0.000002055 0.000000862 0.000000711 6 7 -0.000002099 0.000001356 0.000001330 7 7 -0.000002922 0.000002122 0.000001842 8 7 0.000000380 -0.000000867 -0.000000655 9 7 0.000000141 0.000001994 0.000001251 10 6 -0.000002711 0.000002281 0.000002005 11 6 -0.000002435 0.000001159 0.000001152 12 6 -0.000001485 -0.000000480 -0.000000016 13 6 0.000000229 -0.000000116 -0.000000166 14 6 0.000000738 -0.000001360 -0.000000909 15 6 0.000002317 -0.000001075 -0.000001064 16 6 0.000000323 -0.000001637 -0.000001155 17 6 -0.000000441 -0.000002482 -0.000001602 18 6 0.000000037 -0.000001416 -0.000000826 19 6 -0.000000036 0.000001523 0.000000743 20 6 0.000000047 -0.000000670 -0.000000360 21 6 -0.000000697 -0.000001014 -0.000000572 22 6 -0.000000413 -0.000000465 -0.000000189 23 6 0.000000046 0.000000722 0.000000542 24 6 0.000000768 0.000001096 0.000000703 25 6 0.000000824 0.000000366 0.000000135 26 6 0.000000475 0.000000182 0.000000054 27 6 0.000001241 0.000001249 0.000000535 28 6 0.000001359 0.000001562 0.000000858 29 6 0.000001145 0.000000856 0.000000303 30 6 0.000000506 -0.000000251 -0.000000259 31 6 0.000000059 -0.000000544 -0.000000317 32 1 -0.000002995 0.000003072 0.000002467 33 1 -0.000002286 0.000000682 0.000000875 34 1 0.000000576 0.000000379 0.000000297 35 1 0.000000337 -0.000001980 -0.000001339 36 1 -0.000000647 -0.000003149 -0.000001845 37 1 -0.000001304 -0.000001831 -0.000000966 38 1 -0.000001231 -0.000000631 -0.000000230 39 1 0.000001346 0.000001937 0.000000994 40 1 0.000001309 0.000000711 0.000000192 41 1 0.000001445 0.000001837 0.000000914 42 1 0.000001352 0.000001118 0.000000490 43 1 0.000000136 -0.000000839 -0.000000559 44 1 -0.000001838 -0.000001011 -0.000000388 45 1 -0.000001714 -0.000000574 -0.000000053 46 1 0.000002709 -0.000000444 -0.000000759 47 1 0.000002719 -0.000001966 -0.000001723 48 1 0.000002599 -0.000000977 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000045 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 74 DE= 3.18D-12 DEPred=-6.87D-12 R=-4.64D-01 Trust test=-4.64D-01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00299 0.00345 0.00500 0.00659 Eigenvalues --- 0.00878 0.00969 0.01514 0.01606 0.01655 Eigenvalues --- 0.01811 0.01905 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02301 0.02439 Eigenvalues --- 0.02492 0.02606 0.03056 0.03394 0.04687 Eigenvalues --- 0.04800 0.04912 0.05262 0.05495 0.05558 Eigenvalues --- 0.05636 0.06057 0.06266 0.06726 0.07232 Eigenvalues --- 0.07307 0.08471 0.08496 0.09367 0.12741 Eigenvalues --- 0.15147 0.15693 0.15773 0.15906 0.15987 Eigenvalues --- 0.15998 0.16001 0.16005 0.16008 0.16017 Eigenvalues --- 0.16031 0.16098 0.16164 0.16990 0.18568 Eigenvalues --- 0.19243 0.20709 0.21250 0.22011 0.22175 Eigenvalues --- 0.22686 0.22968 0.23413 0.23746 0.23966 Eigenvalues --- 0.24340 0.24726 0.24952 0.24981 0.25060 Eigenvalues --- 0.25214 0.25455 0.25822 0.25967 0.27304 Eigenvalues --- 0.27931 0.29382 0.29711 0.30206 0.30545 Eigenvalues --- 0.31873 0.33611 0.34386 0.34461 0.34588 Eigenvalues --- 0.34602 0.34824 0.34886 0.34975 0.35299 Eigenvalues --- 0.35363 0.35389 0.35426 0.35431 0.35455 Eigenvalues --- 0.35658 0.35917 0.36038 0.36651 0.37169 Eigenvalues --- 0.40665 0.41427 0.42213 0.42303 0.42907 Eigenvalues --- 0.42948 0.43764 0.45377 0.46373 0.46507 Eigenvalues --- 0.46815 0.47041 0.47180 0.47336 0.47798 Eigenvalues --- 0.48133 0.48345 0.49532 0.51587 0.52290 Eigenvalues --- 0.53037 0.54209 0.54789 0.56141 0.59478 Eigenvalues --- 0.63926 0.67553 1.25828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.83749855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35081321D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14526 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -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 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.322068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995381 7.984566 6.706577 2 9 0 -2.013903 10.796817 2.824168 3 9 0 2.464228 9.475807 0.054688 4 8 0 1.049265 8.394191 4.507856 5 7 0 1.082877 11.160503 5.095209 6 7 0 2.109127 10.876175 5.923567 7 7 0 2.699873 12.491267 4.453081 8 7 0 -0.529462 7.361478 6.476716 9 7 0 3.814889 4.263586 11.912349 10 6 0 3.051014 11.701037 5.500385 11 6 0 1.453044 12.115846 4.224256 12 6 0 -0.144422 10.404213 5.144752 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387619 8.322157 4.372802 15 6 0 -1.376690 7.099888 3.447590 16 6 0 -1.519710 7.874377 5.800286 17 6 0 -2.201387 7.296843 8.062147 18 6 0 -0.888185 7.035690 7.764751 19 6 0 3.015956 4.735885 11.210892 20 6 0 0.111701 6.450421 8.664228 21 6 0 -0.089870 6.417084 10.052485 22 6 0 0.857229 5.852498 10.892014 23 6 0 2.034405 5.315555 10.349293 24 6 0 2.251680 5.350549 8.964495 25 6 0 1.294997 5.914447 8.134170 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323249 2.033710 28 6 0 1.350990 9.800108 0.739064 29 6 0 0.394719 10.599316 0.128563 30 6 0 -0.748827 10.926073 0.851648 31 6 0 -0.893628 10.448148 2.145099 32 1 0 4.024538 11.737387 5.970432 33 1 0 0.791153 12.502622 3.462587 34 1 0 0.849608 7.941600 5.352551 35 1 0 -2.242404 8.956941 4.125574 36 1 0 -2.739523 7.104595 8.979830 37 1 0 -0.985629 6.851709 10.484775 38 1 0 0.697462 5.832055 11.965099 39 1 0 3.163557 4.934038 8.548895 40 1 0 1.454354 5.936662 7.061475 41 1 0 1.972800 8.705788 2.481432 42 1 0 0.543999 10.955183 -0.885120 43 1 0 -1.529216 11.547648 0.425439 44 1 0 -0.975089 11.056991 4.874438 45 1 0 -0.276061 10.079111 6.177955 46 1 0 -0.498527 6.482905 3.651315 47 1 0 -2.273873 6.495017 3.601590 48 1 0 -1.346503 7.412865 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893378 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621832 4.241511 4.796114 0.000000 5 N 5.414358 3.857453 5.491191 2.828179 0.000000 6 N 5.918657 5.158676 6.044077 3.047588 1.349151 7 N 7.604243 5.267276 5.338014 4.417414 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352102 9 N 9.344813 12.619547 13.022890 8.918358 10.074957 10 C 7.199024 5.799408 5.911987 3.990908 2.080843 11 C 6.558801 3.964820 5.037618 3.754222 1.344717 12 C 4.052401 3.005696 5.794458 2.422956 1.442461 13 C 4.016647 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744838 3.802891 5.648843 2.946972 5.025208 16 C 1.735255 4.200256 7.172742 2.922365 4.250790 17 C 1.714922 6.302491 9.520255 4.940030 5.875116 18 C 2.541726 6.310521 8.754308 4.025743 5.293923 19 C 8.184067 11.505281 12.133925 7.885542 9.078220 20 C 3.979944 7.583907 9.423986 4.683236 5.988818 21 C 4.700435 8.667902 10.762674 5.995790 6.960599 22 C 6.075047 9.888368 11.539430 6.874195 7.863128 23 C 6.759567 10.151874 11.111766 6.676144 7.916705 24 C 6.290300 9.249899 9.820773 5.529122 7.077643 25 C 4.973002 7.936150 8.906650 4.399962 6.066414 26 C 5.254857 2.375945 3.627894 2.357729 2.957912 27 C 6.423559 3.626401 2.351194 2.647352 3.572524 28 C 7.602522 4.082106 1.346418 4.033787 4.571494 29 C 7.848565 3.620325 2.355970 4.946637 5.045401 30 C 6.926735 2.346904 3.614158 4.797021 4.627948 31 C 5.594075 1.355625 4.073139 3.684588 3.621763 32 H 7.994050 6.873602 6.522679 4.708326 3.122847 33 H 6.728606 3.344502 4.855364 4.247166 2.133505 34 H 4.076662 4.769138 5.747012 0.978883 3.237588 35 H 2.859032 2.265174 6.244495 3.361237 4.105286 36 H 2.451018 7.214651 10.599991 6.001377 6.793483 37 H 4.426878 8.677910 11.294871 6.499508 7.203599 38 H 6.776610 10.749743 12.579995 7.892958 8.702660 39 H 7.115643 9.692820 9.657550 5.724761 7.417953 40 H 4.911212 7.321522 7.914572 3.567144 5.593989 41 H 6.561618 4.514828 2.592975 2.248644 3.694512 42 H 8.887386 4.508521 2.599822 5.991507 6.008068 43 H 7.368710 2.559799 4.514153 5.767060 5.364668 44 H 4.108298 2.313100 6.128542 3.364951 2.072361 45 H 3.472933 3.844877 6.735544 2.717476 2.046572 46 H 4.221835 4.646544 5.538150 2.604292 5.144472 47 H 3.518561 4.379206 6.626856 3.933373 5.938470 48 H 4.646113 3.475038 4.927585 3.338095 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390497 0.000000 9 N 9.083032 11.161482 7.616852 0.000000 10 C 1.321603 1.358164 5.710062 9.849491 0.000000 11 C 2.203381 1.322076 5.622093 11.240244 2.086644 12 C 2.430593 3.595027 3.343743 9.959107 3.466849 13 C 3.268307 4.342523 2.936185 9.932447 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704535 6.833473 3.156237 10.327113 6.707392 16 C 4.711098 6.398087 1.304307 8.879926 5.968650 17 C 5.997138 8.001860 2.305017 7.760173 7.317600 18 C 5.207990 7.321519 1.376173 6.856095 6.512304 19 C 8.153606 10.291446 6.471178 1.163359 9.006912 20 C 5.575681 7.805396 2.454857 5.389448 6.798414 21 C 6.462742 8.719615 3.724412 4.831541 7.648982 22 C 7.175656 9.430188 4.867729 3.509057 8.251531 23 C 7.107259 9.311231 5.075044 2.592278 8.082066 24 C 6.308732 8.458344 4.238824 3.509268 7.277890 25 C 5.492569 7.666724 2.858269 4.832167 6.595836 26 C 3.956524 4.229984 4.394268 11.252933 4.540607 27 C 4.285080 4.257639 5.156894 11.401961 4.591663 28 C 5.348997 4.780768 6.511810 12.710869 5.401277 29 C 6.049622 5.253063 7.185872 13.809296 6.093125 30 C 5.821920 5.226249 6.663021 13.695085 6.053934 31 C 4.845262 4.734381 5.331328 12.482713 5.328027 32 H 2.100639 2.150680 6.335915 9.550290 1.081672 33 H 3.230915 2.150446 6.104127 12.182905 3.146765 34 H 3.244098 4.993196 1.871396 8.084035 4.359061 35 H 5.084492 6.084803 3.317762 10.924846 6.118860 36 H 6.861119 8.893521 3.349020 7.722132 8.170932 37 H 6.824841 9.042614 4.066016 5.637493 8.040809 38 H 7.996001 10.236463 5.828106 3.490161 9.043046 39 H 6.581273 8.608275 4.881063 3.490926 7.422827 40 H 5.111003 7.163651 2.511488 5.648211 6.181776 41 H 4.071542 4.329652 4.902120 10.586248 4.387271 42 H 6.986708 5.958502 8.262183 14.807141 6.900442 43 H 6.627053 5.915870 7.425731 14.613902 6.837918 44 H 3.262783 3.967371 4.052493 10.891576 4.125059 45 H 2.527675 4.201174 2.745725 9.134522 3.762867 46 H 5.591405 6.853686 2.959010 9.579960 6.576261 47 H 6.617915 7.836977 3.472762 10.541396 7.685213 48 H 6.028814 6.809968 4.157432 11.270746 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544878 1.562855 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953169 2.505720 1.501887 2.481021 17 C 7.162895 4.732657 4.781254 3.914684 4.691807 18 C 6.620003 4.331804 4.226512 3.661932 4.345185 19 C 10.282004 8.883466 8.850534 8.888885 9.227822 20 C 7.321857 5.299507 5.225499 4.916064 5.463554 21 C 8.296067 6.323449 6.462042 6.129621 6.763636 22 C 9.167525 7.399488 7.522729 7.323843 7.871837 23 C 9.170498 7.597958 7.554992 7.514543 7.902716 24 C 8.299212 6.772832 6.532837 6.569519 6.830922 25 C 7.332787 5.582700 5.284217 5.209739 5.523333 26 C 3.187053 2.502833 1.520207 2.534758 3.001357 27 C 3.557968 3.558815 2.529397 3.631769 3.688100 28 C 4.185644 4.691619 3.804264 4.784179 4.697610 29 C 4.493842 5.048851 4.347037 5.135733 5.138076 30 C 4.199795 4.366737 3.844403 4.425716 4.666135 31 C 3.551193 3.092112 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157495 6.596033 7.552774 33 H 1.080664 2.847508 3.526882 4.801232 5.821453 34 H 4.365950 2.663783 1.921354 2.471824 3.048567 35 H 4.862587 2.744968 2.170136 1.093037 2.158187 36 H 8.081197 5.685934 5.840071 4.953262 5.697632 37 H 8.535359 6.468674 6.753610 6.299208 7.052410 38 H 9.998879 8.254121 8.482629 8.257793 8.857622 39 H 8.556093 7.242494 6.880343 7.045019 7.164361 40 H 6.799422 5.117511 4.578762 4.582178 4.735829 41 H 3.864722 3.802703 2.723001 3.875160 3.838158 42 H 5.317821 6.094001 5.431359 6.189484 6.109396 43 H 4.862893 5.049457 4.694525 5.099561 5.379520 44 H 2.727588 1.090503 2.193517 2.810896 4.225618 45 H 3.309838 1.091113 2.181691 2.753366 4.188323 46 H 5.988899 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172246 1.092942 48 H 5.768961 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610126 5.692741 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716921 3.032149 2.500742 3.716785 1.403211 22 C 5.971895 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428919 2.797170 24 C 5.532207 4.942883 3.760031 2.451169 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715526 10.201820 6.704983 27 C 4.868740 7.214199 6.515732 10.418635 7.308208 28 C 6.129056 8.515472 7.875036 11.750645 8.692782 29 C 6.577140 8.977074 8.523887 12.808931 9.494788 30 C 5.864821 8.201984 7.933819 12.641438 9.044798 31 C 4.514051 6.830257 6.574601 11.406287 7.713076 32 H 6.759473 7.928168 7.032807 8.803447 7.107660 33 H 5.676758 7.563821 7.156545 11.194114 8.009236 34 H 2.412189 4.131125 3.107942 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824472 2.746878 2.727980 4.584390 2.163228 38 H 6.862351 5.077595 4.648219 2.673168 3.408994 39 H 6.175228 5.882380 4.631245 2.673440 3.409772 40 H 3.767015 4.026895 2.681408 4.593269 2.153017 41 H 4.889137 7.110087 6.236018 9.646334 6.839396 42 H 7.644927 10.048591 9.603845 13.824027 10.567393 43 H 6.510145 8.765869 8.639108 13.541961 9.826086 44 H 3.358993 5.079765 4.953012 9.799769 6.063341 45 H 2.559326 3.872736 3.486407 8.044743 4.415802 46 H 2.756281 4.797673 4.168664 8.517680 5.050023 47 H 2.702898 4.532631 4.420901 9.432832 5.596718 48 H 3.435155 5.726819 5.396808 10.189065 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967882 8.999520 8.949004 7.849222 6.649393 27 C 8.626732 9.520287 9.268236 8.057038 6.988836 28 C 10.013029 10.904578 10.627078 9.395080 8.353987 29 C 10.780080 11.772768 11.621964 10.443733 9.319241 30 C 10.267454 11.363517 11.376711 10.291151 9.073518 31 C 8.911916 10.034640 10.110672 9.076488 7.823905 32 H 7.867473 8.299743 8.023402 7.273179 6.785189 33 H 9.013142 9.971204 10.031268 9.140912 8.092070 34 H 5.029527 5.920308 5.767780 4.661060 3.470608 35 H 6.797981 8.064118 8.383643 7.524493 6.151326 36 H 2.940055 4.261551 5.278871 5.290464 4.290564 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877715 3.395877 2.144933 1.084695 41 H 8.173959 8.951181 8.567422 7.305169 6.340698 42 H 11.858639 12.838862 12.658545 11.460497 10.359566 43 H 11.003382 12.152327 12.248317 11.207796 9.956589 44 H 7.008889 8.164273 8.484998 7.726841 6.498069 45 H 5.334519 6.432026 6.740162 6.042646 4.862040 46 H 6.414539 7.393457 7.255437 6.088986 4.861672 47 H 6.811020 7.960334 8.092212 7.109935 5.798118 48 H 7.817978 8.910324 8.888737 7.764257 6.488116 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506530 5.411245 6.186123 6.971243 7.045934 33 H 3.029893 3.510057 3.877444 3.859463 3.416730 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102054 36 H 7.271797 8.289870 9.586882 10.019056 9.199669 37 H 8.272310 9.073216 10.446613 11.099597 10.462010 38 H 9.975135 10.539328 11.924614 12.764091 12.310547 39 H 8.075063 8.096473 9.378566 10.519688 10.509940 40 H 5.840177 6.067132 7.410114 8.421903 8.264997 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330018 3.685460 4.785996 5.491130 5.257616 47 H 4.009170 4.748934 5.679552 6.002380 5.433434 48 H 2.665080 3.207652 3.966910 4.283440 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986979 4.937439 0.000000 35 H 2.822264 7.099925 4.713160 3.478064 0.000000 36 H 7.829445 8.733370 8.487894 5.171033 5.219398 37 H 9.082567 8.327719 9.186996 5.558388 6.815491 38 H 10.966871 9.048668 10.807310 6.942558 8.936771 39 H 9.374154 7.326344 9.422436 4.961492 8.060641 40 H 7.073703 6.437751 7.516892 2.702946 5.604250 41 H 3.371253 5.057009 4.095718 3.176298 4.531471 42 H 3.392062 7.728169 4.621494 6.934235 6.071578 43 H 2.137780 7.850295 3.939589 6.552772 4.572898 44 H 2.797609 5.163371 2.683800 3.641946 2.564585 45 H 4.096523 4.613902 3.792832 2.552915 3.055820 46 H 4.260040 7.310677 6.159212 2.615237 3.063802 47 H 4.433248 8.530172 6.745741 3.861943 2.517264 48 H 3.079507 7.764836 5.621640 3.716986 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726950 2.462489 0.000000 39 H 6.304234 4.963954 4.307959 0.000000 40 H 4.757389 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731747 9.991234 7.242797 5.377140 42 H 11.087189 12.184119 13.834670 11.494212 9.442599 43 H 9.715100 11.114745 13.068659 11.478349 9.188136 44 H 5.965644 7.011447 8.965202 8.253519 6.074792 45 H 4.771467 5.428472 7.244051 6.627526 4.575460 46 H 5.813917 6.860718 8.424547 6.308418 3.967533 47 H 5.432667 7.011778 8.900373 7.515193 5.116859 48 H 6.732065 8.111576 9.907310 8.017838 5.634444 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539567 7.164288 6.067820 1.773145 0.000000 46 H 3.523818 6.455027 6.092637 4.758719 4.400693 47 H 4.916960 6.925608 6.014277 4.911068 4.845064 48 H 3.563136 5.188305 4.586001 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574768612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030695646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000016 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2728. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2728. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2950 2744. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000297 -0.000002993 -0.000001841 2 9 -0.000000476 -0.000001602 -0.000000942 3 9 0.000002166 0.000002590 0.000001258 4 8 0.000000681 0.000000725 0.000000398 5 7 -0.000002064 0.000000712 0.000000897 6 7 -0.000002311 0.000001505 0.000001268 7 7 -0.000002700 0.000002219 0.000001860 8 7 0.000000349 -0.000000839 -0.000000688 9 7 0.000000123 0.000002005 0.000001234 10 6 -0.000002736 0.000002265 0.000001939 11 6 -0.000002476 0.000000975 0.000001141 12 6 -0.000001360 -0.000000327 -0.000000017 13 6 -0.000000013 -0.000000144 -0.000000161 14 6 0.000000813 -0.000001233 -0.000000988 15 6 0.000002260 -0.000001161 -0.000001138 16 6 0.000000518 -0.000001742 -0.000001033 17 6 -0.000000334 -0.000002556 -0.000001570 18 6 0.000000070 -0.000001390 -0.000000865 19 6 0.000000174 0.000001400 0.000000954 20 6 0.000000017 -0.000000646 -0.000000501 21 6 -0.000000700 -0.000001063 -0.000000541 22 6 -0.000000746 -0.000000331 -0.000000106 23 6 0.000000130 0.000000695 0.000000427 24 6 0.000000793 0.000001132 0.000000529 25 6 0.000000749 0.000000464 0.000000130 26 6 0.000000520 0.000000135 0.000000005 27 6 0.000001159 0.000001229 0.000000628 28 6 0.000001382 0.000001599 0.000000764 29 6 0.000001157 0.000000833 0.000000309 30 6 0.000000428 -0.000000244 -0.000000179 31 6 0.000000135 -0.000000542 -0.000000387 32 1 -0.000002992 0.000003069 0.000002473 33 1 -0.000002300 0.000000722 0.000000813 34 1 0.000000570 0.000000455 0.000000188 35 1 0.000000353 -0.000001987 -0.000001321 36 1 -0.000000725 -0.000003123 -0.000001874 37 1 -0.000001291 -0.000001895 -0.000000948 38 1 -0.000001235 -0.000000669 -0.000000191 39 1 0.000001398 0.000001958 0.000000990 40 1 0.000001351 0.000000716 0.000000241 41 1 0.000001454 0.000001835 0.000000906 42 1 0.000001357 0.000001119 0.000000473 43 1 0.000000147 -0.000000836 -0.000000559 44 1 -0.000001851 -0.000001027 -0.000000312 45 1 -0.000001697 -0.000000643 -0.000000130 46 1 0.000002720 -0.000000438 -0.000000747 47 1 0.000002732 -0.000001943 -0.000001709 48 1 0.000002597 -0.000000981 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000031 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 75 DE= -2.46D-11 DEPred=-1.32D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00287 0.00325 0.00451 0.00736 Eigenvalues --- 0.00871 0.00964 0.01512 0.01602 0.01656 Eigenvalues --- 0.01811 0.01905 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02300 0.02442 Eigenvalues --- 0.02491 0.02584 0.03054 0.03395 0.04684 Eigenvalues --- 0.04798 0.04900 0.05264 0.05508 0.05566 Eigenvalues --- 0.05636 0.06064 0.06239 0.06746 0.07274 Eigenvalues --- 0.07331 0.08462 0.08507 0.09366 0.12766 Eigenvalues --- 0.15298 0.15710 0.15790 0.15915 0.15987 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16033 0.16094 0.16184 0.17068 0.18594 Eigenvalues --- 0.19320 0.20656 0.21268 0.22013 0.22144 Eigenvalues --- 0.22637 0.22968 0.23428 0.23741 0.23978 Eigenvalues --- 0.24345 0.24730 0.24947 0.24981 0.25063 Eigenvalues --- 0.25216 0.25448 0.25818 0.25968 0.27356 Eigenvalues --- 0.27992 0.29374 0.29719 0.30204 0.30567 Eigenvalues --- 0.31897 0.33603 0.34391 0.34459 0.34598 Eigenvalues --- 0.34602 0.34826 0.34893 0.34980 0.35299 Eigenvalues --- 0.35364 0.35390 0.35421 0.35431 0.35457 Eigenvalues --- 0.35658 0.35917 0.36041 0.36654 0.37186 Eigenvalues --- 0.40844 0.41436 0.42283 0.42329 0.42860 Eigenvalues --- 0.42972 0.43810 0.45378 0.46311 0.46532 Eigenvalues --- 0.46819 0.47013 0.47187 0.47377 0.47801 Eigenvalues --- 0.48144 0.48436 0.49516 0.51667 0.52338 Eigenvalues --- 0.53071 0.54215 0.54719 0.56146 0.59485 Eigenvalues --- 0.64086 0.67612 1.25837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.25007442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25774328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.840295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984557 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475791 0.054676 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082886 11.160496 5.095213 6 7 0 2.109123 10.876169 5.923587 7 7 0 2.699903 12.491237 4.453088 8 7 0 -0.529462 7.361485 6.476717 9 7 0 3.814897 4.263607 11.912353 10 6 0 3.051024 11.701017 5.500406 11 6 0 1.453072 12.115825 4.224252 12 6 0 -0.144420 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322163 4.372803 15 6 0 -1.376700 7.099895 3.447589 16 6 0 -1.519712 7.874381 5.800286 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764749 19 6 0 3.015962 4.735902 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417055 10.052481 22 6 0 0.857215 5.852474 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251701 5.350593 8.964500 25 6 0 1.295015 5.914485 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323244 2.033704 28 6 0 1.350978 9.800100 0.739056 29 6 0 0.394709 10.599311 0.128557 30 6 0 -0.748833 10.926076 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737363 5.970464 33 1 0 0.791195 12.502599 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242407 8.956950 4.125578 36 1 0 -2.739529 7.104579 8.979823 37 1 0 -0.985660 6.851650 10.484769 38 1 0 0.697435 5.832006 11.965094 39 1 0 3.163592 4.934111 8.548903 40 1 0 1.454386 5.936723 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543986 10.955175 -0.885127 43 1 0 -1.529221 11.547654 0.425439 44 1 0 -0.975081 11.057001 4.874436 45 1 0 -0.276063 10.079114 6.177952 46 1 0 -0.498537 6.482911 3.651310 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241511 4.796115 0.000000 5 N 5.414368 3.857458 5.491202 2.828172 0.000000 6 N 5.918656 5.158683 6.044109 3.047591 1.349150 7 N 7.604254 5.267290 5.338024 4.417396 2.190420 8 N 2.553787 5.229363 7.394253 2.726772 4.352092 9 N 9.344814 12.619545 13.022892 8.918358 10.074937 10 C 7.199026 5.799419 5.912018 3.990902 2.080843 11 C 6.558817 3.964832 5.037613 3.754202 1.344717 12 C 4.052413 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744831 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940033 5.875121 18 C 2.541727 6.310524 8.754308 4.025745 5.293920 19 C 8.184068 11.505281 12.133927 7.885542 9.078202 20 C 3.979944 7.583908 9.423986 4.683237 5.988810 21 C 4.700435 8.667913 10.762685 5.995802 6.960614 22 C 6.075046 9.888376 11.539441 6.874205 7.863135 23 C 6.759568 10.151874 11.111767 6.676144 7.916689 24 C 6.290302 9.249890 9.820762 5.529111 7.077604 25 C 4.973005 7.936141 8.906638 4.399949 6.066376 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572532 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994047 6.873614 6.522721 4.708323 3.122847 33 H 6.728629 3.344514 4.855337 4.247141 2.133505 34 H 4.076664 4.769138 5.747011 0.978883 3.237577 35 H 2.859032 2.265177 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001380 6.793491 37 H 4.426876 8.677930 11.294891 6.499529 7.203635 38 H 6.776609 10.749757 12.580012 7.892974 8.702680 39 H 7.115645 9.692804 9.657530 5.724740 7.417896 40 H 4.911216 7.321505 7.914548 3.567114 5.593928 41 H 6.561617 4.514828 2.592975 2.248645 3.694517 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364679 44 H 4.108318 2.313099 6.128544 3.364951 2.072362 45 H 3.472942 3.844873 6.735548 2.717477 2.046571 46 H 4.221828 4.646544 5.538139 2.604294 5.144469 47 H 3.518548 4.379209 6.626848 3.933374 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429570 6.390480 0.000000 9 N 9.083004 11.161441 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849449 0.000000 11 C 2.203381 1.322076 5.622081 11.240215 2.086644 12 C 2.430592 3.595027 3.343742 9.959102 3.466848 13 C 3.268313 4.342519 2.936185 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833468 3.156241 10.327122 6.707392 16 C 4.711090 6.398082 1.304307 8.879927 5.968642 17 C 5.997133 8.001863 2.305017 7.760174 7.317595 18 C 5.207977 7.321509 1.376174 6.856096 6.512289 19 C 8.153579 10.291408 6.471179 1.163359 9.006871 20 C 5.575663 7.805377 2.454857 5.389449 6.798390 21 C 6.462748 8.719623 3.724415 4.831541 7.648984 22 C 7.175655 9.430186 4.867731 3.509057 8.251525 23 C 7.107233 9.311197 5.075045 2.592278 8.082029 24 C 6.308682 8.458281 4.238822 3.509268 7.277826 25 C 5.492519 7.666666 2.858267 4.832168 6.595775 26 C 3.956540 4.229988 4.394267 11.252933 4.540621 27 C 4.285105 4.257642 5.156892 11.401963 4.591683 28 C 5.349025 4.780780 6.511809 12.710871 5.401305 29 C 6.049648 5.253082 7.185871 13.809297 6.093154 30 C 5.821939 5.226269 6.663021 13.695085 6.053958 31 C 4.845276 4.734395 5.331328 12.482712 5.328044 32 H 2.100639 2.150681 6.335894 9.550237 1.081672 33 H 3.230915 2.150446 6.104119 12.182881 3.146765 34 H 3.244092 4.993174 1.871395 8.084037 4.359046 35 H 5.084491 6.084807 3.317761 10.924846 6.118861 36 H 6.861115 8.893528 3.349020 7.722134 8.170930 37 H 6.824867 9.042649 4.066021 5.637492 8.040836 38 H 7.996014 10.236477 5.828110 3.490161 9.043056 39 H 6.581204 8.608186 4.881061 3.490927 7.422737 40 H 5.110930 7.163567 2.511483 5.648211 6.181690 41 H 4.071568 4.329648 4.902118 10.586250 4.387288 42 H 6.986736 5.958523 8.262182 14.807142 6.900474 43 H 6.627071 5.915893 7.425732 14.613902 6.837942 44 H 3.262780 3.967376 4.052496 10.891573 4.125059 45 H 2.527668 4.201174 2.745721 9.134518 3.762863 46 H 5.591408 6.853674 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028823 6.809967 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781258 3.914684 4.691802 18 C 6.620000 4.331808 4.226515 3.661933 4.345186 19 C 10.281977 8.883462 8.850534 8.888887 9.227830 20 C 7.321846 5.299508 5.225500 4.916065 5.463558 21 C 8.296081 6.323468 6.462055 6.129625 6.763635 22 C 9.167531 7.399502 7.522739 7.323847 7.871839 23 C 9.170475 7.597956 7.554992 7.514545 7.902723 24 C 8.299164 6.772812 6.532827 6.569519 6.830933 25 C 7.332741 5.582679 5.284206 5.209738 5.523344 26 C 3.187049 2.502835 1.520207 2.534758 3.001355 27 C 3.557960 3.558818 2.529397 3.631766 3.688094 28 C 4.185642 4.691623 3.804264 4.784177 4.697604 29 C 4.493848 5.048854 4.347037 5.135731 5.138071 30 C 4.199804 4.366738 3.844403 4.425715 4.666133 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552775 33 H 1.080664 2.847510 3.526870 4.801230 5.821443 34 H 4.365929 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685946 5.840075 4.953261 5.697626 37 H 8.535398 6.468710 6.753632 6.299215 7.052407 38 H 9.998900 8.254144 8.482644 8.257798 8.857622 39 H 8.556021 7.242462 6.880325 7.045017 7.164375 40 H 6.799351 5.117473 4.578738 4.582175 4.735845 41 H 3.864708 3.802707 2.723001 3.875157 3.838152 42 H 5.317828 6.094004 5.431359 6.189482 6.109390 43 H 4.862908 5.049458 4.694525 5.099561 5.379518 44 H 2.727595 1.090503 2.193518 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201820 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875036 11.750646 8.692783 29 C 6.577139 8.977076 8.523888 12.808932 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406287 7.713077 32 H 6.759463 7.928157 7.032787 8.803397 7.107630 33 H 5.676760 7.563838 7.156547 11.194092 8.009229 34 H 2.412188 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889134 7.110087 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824028 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359002 5.079781 4.953021 9.799766 6.063346 45 H 2.559325 3.872745 3.486411 8.044740 4.415803 46 H 2.756281 4.797669 4.168666 8.517691 5.050028 47 H 2.702896 4.532621 4.420899 9.432839 5.596719 48 H 3.435155 5.726815 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999530 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057027 6.988824 28 C 10.013041 10.904589 10.627079 9.395070 8.353975 29 C 10.780092 11.772779 11.621964 10.443723 9.319230 30 C 10.267465 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034650 10.110673 9.076478 7.823895 32 H 7.867468 8.299729 8.023356 7.273104 6.785120 33 H 9.013161 9.971214 10.031250 9.140869 8.092030 34 H 5.029538 5.920318 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383643 7.524491 6.151324 36 H 2.940050 4.261549 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951192 8.567423 7.305159 6.340685 42 H 11.858651 12.838873 12.658546 11.460487 10.359555 43 H 11.003394 12.152336 12.248318 11.207787 9.956580 44 H 7.008910 8.164289 8.484997 7.726825 6.498053 45 H 5.334540 6.432041 6.740161 6.042627 4.862018 46 H 6.414540 7.393461 7.255447 6.089001 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798133 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506546 5.411272 6.186159 6.971279 7.045962 33 H 3.029877 3.510031 3.877421 3.859450 3.416729 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272332 9.073236 10.446634 11.099618 10.462031 38 H 9.975150 10.539345 11.924631 12.764108 12.310562 39 H 8.075045 8.096453 9.378546 10.519669 10.509922 40 H 5.840155 6.067108 7.410091 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977914 4.908332 4.960764 4.031274 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491123 5.257612 47 H 4.009169 4.748929 5.679546 6.002376 5.433432 48 H 2.665079 3.207647 3.966904 4.283434 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362696 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986964 4.937418 0.000000 35 H 2.822265 7.099925 4.713167 3.478063 0.000000 36 H 7.829450 8.733361 8.487915 5.171036 5.219397 37 H 9.082588 8.327740 9.187040 5.558406 6.815498 38 H 10.966887 9.048672 10.807335 6.942572 8.936775 39 H 9.374136 7.326242 9.422370 4.961474 8.060636 40 H 7.073684 6.437658 7.516828 2.702916 5.604246 41 H 3.371253 5.057034 4.095687 3.176298 4.531469 42 H 3.392062 7.728209 4.621483 6.934235 6.071578 43 H 2.137780 7.850323 3.939596 6.552772 4.572900 44 H 2.797608 5.163371 2.683812 3.641946 2.564589 45 H 4.096522 4.613896 3.792837 2.552913 3.055814 46 H 4.260038 7.310676 6.159194 2.615242 3.063802 47 H 4.433248 8.530170 6.745736 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991251 7.242776 5.377113 42 H 11.087191 12.184140 13.834687 11.494193 9.442578 43 H 9.715104 11.114766 13.068674 11.478332 9.188118 44 H 5.965662 7.011485 8.965228 8.253491 6.074761 45 H 4.771479 5.428510 7.244075 6.627495 4.575421 46 H 5.813912 6.860716 8.424549 6.308437 3.967555 47 H 5.432655 7.011763 8.900364 7.515216 5.116886 48 H 6.732059 8.111575 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510143 0.000000 45 H 4.539572 7.164290 6.067819 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014277 4.911073 4.845060 48 H 3.563132 5.188299 4.585998 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574550204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030477424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000016 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2925 2750. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 -0.000003054 -0.000001873 2 9 -0.000000464 -0.000001631 -0.000000946 3 9 0.000002156 0.000002613 0.000001260 4 8 0.000000651 0.000000756 0.000000213 5 7 -0.000002196 0.000000890 0.000000628 6 7 -0.000001960 0.000001318 0.000001441 7 7 -0.000003003 0.000002036 0.000001870 8 7 0.000000403 -0.000000877 -0.000000659 9 7 0.000000053 0.000002046 0.000001171 10 6 -0.000002706 0.000002354 0.000001942 11 6 -0.000002271 0.000001256 0.000001150 12 6 -0.000001544 -0.000000565 -0.000000040 13 6 0.000000238 -0.000000118 -0.000000156 14 6 0.000000739 -0.000001367 -0.000000895 15 6 0.000002321 -0.000001064 -0.000001050 16 6 0.000000265 -0.000001608 -0.000001196 17 6 -0.000000433 -0.000002478 -0.000001626 18 6 0.000000010 -0.000001433 -0.000000737 19 6 0.000000372 0.000001282 0.000001103 20 6 0.000000048 -0.000000672 -0.000000339 21 6 -0.000000711 -0.000000992 -0.000000668 22 6 -0.000000625 -0.000000363 -0.000000123 23 6 -0.000000115 0.000000813 0.000000422 24 6 0.000000792 0.000001110 0.000000449 25 6 0.000000748 0.000000399 0.000000139 26 6 0.000000458 0.000000188 0.000000070 27 6 0.000001291 0.000001243 0.000000496 28 6 0.000001336 0.000001571 0.000000865 29 6 0.000001154 0.000000850 0.000000306 30 6 0.000000532 -0.000000255 -0.000000280 31 6 0.000000013 -0.000000516 -0.000000319 32 1 -0.000003023 0.000003066 0.000002459 33 1 -0.000002293 0.000000669 0.000000887 34 1 0.000000575 0.000000367 0.000000322 35 1 0.000000331 -0.000001970 -0.000001342 36 1 -0.000000630 -0.000003148 -0.000001861 37 1 -0.000001281 -0.000001841 -0.000000962 38 1 -0.000001203 -0.000000647 -0.000000185 39 1 0.000001392 0.000001910 0.000001012 40 1 0.000001320 0.000000705 0.000000199 41 1 0.000001443 0.000001837 0.000000917 42 1 0.000001348 0.000001117 0.000000498 43 1 0.000000135 -0.000000841 -0.000000555 44 1 -0.000001852 -0.000000991 -0.000000411 45 1 -0.000001714 -0.000000577 -0.000000028 46 1 0.000002710 -0.000000446 -0.000000759 47 1 0.000002718 -0.000001967 -0.000001724 48 1 0.000002600 -0.000000975 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000053 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 76 DE= -2.14D-11 DEPred=-9.84D-12 R= 2.17D+00 Trust test= 2.17D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00299 0.00348 0.00510 0.00648 Eigenvalues --- 0.00878 0.00970 0.01518 0.01610 0.01656 Eigenvalues --- 0.01811 0.01905 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02304 0.02439 Eigenvalues --- 0.02492 0.02609 0.03055 0.03396 0.04688 Eigenvalues --- 0.04801 0.04915 0.05262 0.05497 0.05559 Eigenvalues --- 0.05636 0.06057 0.06279 0.06724 0.07229 Eigenvalues --- 0.07307 0.08465 0.08497 0.09367 0.12743 Eigenvalues --- 0.15157 0.15674 0.15776 0.15907 0.15988 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16031 0.16099 0.16167 0.16994 0.18571 Eigenvalues --- 0.19249 0.20721 0.21246 0.22011 0.22180 Eigenvalues --- 0.22701 0.22969 0.23412 0.23745 0.23965 Eigenvalues --- 0.24348 0.24729 0.24952 0.24979 0.25065 Eigenvalues --- 0.25224 0.25456 0.25822 0.25969 0.27336 Eigenvalues --- 0.27914 0.29388 0.29718 0.30206 0.30546 Eigenvalues --- 0.31881 0.33619 0.34389 0.34462 0.34593 Eigenvalues --- 0.34608 0.34825 0.34889 0.34975 0.35298 Eigenvalues --- 0.35363 0.35389 0.35416 0.35432 0.35455 Eigenvalues --- 0.35658 0.35918 0.36036 0.36661 0.37166 Eigenvalues --- 0.41007 0.41434 0.42177 0.42308 0.42833 Eigenvalues --- 0.43022 0.43768 0.45378 0.46223 0.46500 Eigenvalues --- 0.46815 0.46971 0.47180 0.47333 0.47803 Eigenvalues --- 0.48150 0.48357 0.49515 0.51514 0.52275 Eigenvalues --- 0.53093 0.54217 0.54844 0.56154 0.59447 Eigenvalues --- 0.63886 0.67537 1.25871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.70267198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34836966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.483453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995380 7.984568 6.706577 2 9 0 -2.013903 10.796816 2.824168 3 9 0 2.464229 9.475807 0.054689 4 8 0 1.049266 8.394191 4.507856 5 7 0 1.082877 11.160503 5.095209 6 7 0 2.109126 10.876176 5.923567 7 7 0 2.699871 12.491270 4.453081 8 7 0 -0.529462 7.361477 6.476716 9 7 0 3.814888 4.263583 11.912349 10 6 0 3.051013 11.701040 5.500385 11 6 0 1.453042 12.115847 4.224255 12 6 0 -0.144422 10.404213 5.144752 13 6 0 -0.083990 9.167698 4.205086 14 6 0 -1.387618 8.322156 4.372802 15 6 0 -1.376689 7.099887 3.447590 16 6 0 -1.519710 7.874377 5.800286 17 6 0 -2.201387 7.296844 8.062147 18 6 0 -0.888185 7.035690 7.764751 19 6 0 3.015955 4.735883 11.210892 20 6 0 0.111701 6.450421 8.664228 21 6 0 -0.089869 6.417086 10.052485 22 6 0 0.857230 5.852500 10.892014 23 6 0 2.034405 5.315553 10.349293 24 6 0 2.251678 5.350545 8.964494 25 6 0 1.294995 5.914444 8.134169 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323250 2.033711 28 6 0 1.350991 9.800109 0.739064 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748826 10.926073 0.851648 31 6 0 -0.893628 10.448148 2.145099 32 1 0 4.024536 11.737390 5.970432 33 1 0 0.791151 12.502623 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956940 4.125574 36 1 0 -2.739522 7.104597 8.979830 37 1 0 -0.985626 6.851714 10.484775 38 1 0 0.697464 5.832059 11.965099 39 1 0 3.163554 4.934032 8.548894 40 1 0 1.454351 5.936657 7.061475 41 1 0 1.972801 8.705788 2.481433 42 1 0 0.543999 10.955183 -0.885120 43 1 0 -1.529216 11.547648 0.425439 44 1 0 -0.975089 11.056991 4.874438 45 1 0 -0.276061 10.079111 6.177955 46 1 0 -0.498526 6.482904 3.651316 47 1 0 -2.273872 6.495016 3.601590 48 1 0 -1.346501 7.412864 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893377 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621831 4.241511 4.796115 0.000000 5 N 5.414356 3.857452 5.491191 2.828179 0.000000 6 N 5.918656 5.158676 6.044077 3.047588 1.349151 7 N 7.604242 5.267275 5.338014 4.417415 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352103 9 N 9.344813 12.619547 13.022891 8.918358 10.074959 10 C 7.199023 5.799407 5.911986 3.990909 2.080843 11 C 6.558800 3.964819 5.037618 3.754223 1.344717 12 C 4.052399 3.005696 5.794458 2.422956 1.442461 13 C 4.016646 2.878458 4.879975 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744839 3.802891 5.648843 2.946972 5.025208 16 C 1.735255 4.200256 7.172742 2.922365 4.250790 17 C 1.714922 6.302490 9.520255 4.940030 5.875115 18 C 2.541726 6.310520 8.754308 4.025742 5.293923 19 C 8.184067 11.505282 12.133926 7.885542 9.078222 20 C 3.979944 7.583906 9.423986 4.683236 5.988819 21 C 4.700436 8.667901 10.762673 5.995789 6.960598 22 C 6.075047 9.888367 11.539429 6.874194 7.863127 23 C 6.759567 10.151874 11.111766 6.676144 7.916707 24 C 6.290300 9.249900 9.820774 5.529123 7.077646 25 C 4.973002 7.936150 8.906651 4.399963 6.066417 26 C 5.254857 2.375945 3.627894 2.357729 2.957912 27 C 6.423559 3.626401 2.351194 2.647352 3.572524 28 C 7.602522 4.082106 1.346418 4.033787 4.571494 29 C 7.848564 3.620325 2.355970 4.946637 5.045400 30 C 6.926735 2.346904 3.614158 4.797022 4.627948 31 C 5.594075 1.355625 4.073139 3.684588 3.621763 32 H 7.994049 6.873602 6.522679 4.708327 3.122847 33 H 6.728604 3.344500 4.855365 4.247166 2.133505 34 H 4.076661 4.769138 5.747012 0.978883 3.237588 35 H 2.859032 2.265174 6.244495 3.361237 4.105286 36 H 2.451018 7.214651 10.599991 6.001376 6.793482 37 H 4.426878 8.677908 11.294870 6.499506 7.203596 38 H 6.776610 10.749742 12.579994 7.892957 8.702658 39 H 7.115643 9.692821 9.657552 5.724762 7.417958 40 H 4.911212 7.321523 7.914574 3.567147 5.593994 41 H 6.561618 4.514828 2.592975 2.248645 3.694512 42 H 8.887386 4.508521 2.599822 5.991507 6.008067 43 H 7.368709 2.559799 4.514153 5.767061 5.364668 44 H 4.108295 2.313100 6.128543 3.364951 2.072361 45 H 3.472932 3.844877 6.735544 2.717476 2.046572 46 H 4.221836 4.646544 5.538151 2.604292 5.144472 47 H 3.518563 4.379206 6.626856 3.933373 5.938470 48 H 4.646113 3.475039 4.927585 3.338095 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083035 11.161486 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849495 0.000000 11 C 2.203381 1.322076 5.622093 11.240247 2.086644 12 C 2.430593 3.595027 3.343744 9.959108 3.466849 13 C 3.268307 4.342524 2.936185 9.932447 4.233658 14 C 4.599468 5.839137 2.466940 10.019125 5.691199 15 C 5.704536 6.833473 3.156236 10.327112 6.707393 16 C 4.711098 6.398087 1.304307 8.879926 5.968651 17 C 5.997138 8.001859 2.305017 7.760174 7.317600 18 C 5.207991 7.321520 1.376173 6.856095 6.512305 19 C 8.153610 10.291450 6.471178 1.163359 9.006916 20 C 5.575683 7.805398 2.454857 5.389448 6.798416 21 C 6.462742 8.719615 3.724412 4.831542 7.648982 22 C 7.175656 9.430189 4.867729 3.509057 8.251531 23 C 7.107261 9.311234 5.075044 2.592278 8.082069 24 C 6.308737 8.458349 4.238824 3.509268 7.277896 25 C 5.492574 7.666729 2.858269 4.832168 6.595841 26 C 3.956524 4.229984 4.394268 11.252933 4.540607 27 C 4.285080 4.257639 5.156894 11.401962 4.591663 28 C 5.348996 4.780768 6.511811 12.710870 5.401277 29 C 6.049621 5.253063 7.185872 13.809297 6.093124 30 C 5.821919 5.226248 6.663021 13.695085 6.053933 31 C 4.845261 4.734380 5.331328 12.482713 5.328027 32 H 2.100639 2.150680 6.335917 9.550295 1.081672 33 H 3.230915 2.150446 6.104128 12.182908 3.146765 34 H 3.244100 4.993197 1.871396 8.084036 4.359063 35 H 5.084492 6.084802 3.317762 10.924846 6.118860 36 H 6.861119 8.893520 3.349020 7.722132 8.170932 37 H 6.824838 9.042612 4.066016 5.637493 8.040807 38 H 7.996001 10.236462 5.828106 3.490162 9.043045 39 H 6.581280 8.608283 4.881063 3.490926 7.422834 40 H 5.111009 7.163657 2.511488 5.648212 6.181783 41 H 4.071542 4.329653 4.902120 10.586249 4.387271 42 H 6.986707 5.958501 8.262183 14.807141 6.900441 43 H 6.627052 5.915868 7.425731 14.613903 6.837917 44 H 3.262783 3.967371 4.052493 10.891578 4.125059 45 H 2.527675 4.201174 2.745725 9.134523 3.762867 46 H 5.591405 6.853687 2.959009 9.579958 6.576262 47 H 6.617916 7.836977 3.472761 10.541395 7.685213 48 H 6.028814 6.809968 4.157431 11.270745 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953169 2.505720 1.501887 2.481021 17 C 7.162894 4.732656 4.781253 3.914684 4.691808 18 C 6.620004 4.331803 4.226512 3.661932 4.345185 19 C 10.282006 8.883467 8.850535 8.888886 9.227822 20 C 7.321858 5.299507 5.225499 4.916064 5.463554 21 C 8.296066 6.323448 6.462041 6.129621 6.763635 22 C 9.167525 7.399487 7.522728 7.323843 7.871837 23 C 9.170500 7.597959 7.554992 7.514542 7.902716 24 C 8.299216 6.772834 6.532838 6.569519 6.830920 25 C 7.332790 5.582702 5.284218 5.209739 5.523332 26 C 3.187053 2.502833 1.520207 2.534758 3.001357 27 C 3.557968 3.558815 2.529397 3.631769 3.688100 28 C 4.185644 4.691619 3.804264 4.784179 4.697611 29 C 4.493841 5.048851 4.347037 5.135733 5.138077 30 C 4.199794 4.366736 3.844403 4.425716 4.666136 31 C 3.551193 3.092112 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157495 6.596034 7.552774 33 H 1.080664 2.847508 3.526882 4.801232 5.821452 34 H 4.365951 2.663783 1.921354 2.471824 3.048567 35 H 4.862587 2.744968 2.170136 1.093037 2.158187 36 H 8.081195 5.685933 5.840070 4.953262 5.697633 37 H 8.535357 6.468672 6.753609 6.299208 7.052411 38 H 9.998878 8.254120 8.482628 8.257792 8.857622 39 H 8.556098 7.242497 6.880345 7.045020 7.164359 40 H 6.799427 5.117515 4.578764 4.582178 4.735827 41 H 3.864723 3.802703 2.723001 3.875160 3.838159 42 H 5.317820 6.094001 5.431359 6.189484 6.109396 43 H 4.862892 5.049457 4.694525 5.099561 5.379520 44 H 2.727588 1.090503 2.193517 2.810896 4.225618 45 H 3.309838 1.091113 2.181691 2.753367 4.188323 46 H 5.988900 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172246 1.092942 48 H 5.768961 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716921 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532207 4.942883 3.760031 2.451170 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217375 5.715526 10.201821 6.704983 27 C 4.868740 7.214199 6.515732 10.418635 7.308208 28 C 6.129056 8.515472 7.875036 11.750645 8.692783 29 C 6.577140 8.977074 8.523887 12.808932 9.494788 30 C 5.864820 8.201983 7.933819 12.641438 9.044798 31 C 4.514051 6.830256 6.574601 11.406288 7.713076 32 H 6.759474 7.928168 7.032809 8.803452 7.107662 33 H 5.676757 7.563820 7.156545 11.194116 8.009236 34 H 2.412189 4.131125 3.107942 7.020672 3.706119 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824472 2.746878 2.727980 4.584391 2.163228 38 H 6.862351 5.077595 4.648219 2.673168 3.408995 39 H 6.175228 5.882380 4.631245 2.673440 3.409772 40 H 3.767015 4.026894 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646335 6.839396 42 H 7.644926 10.048590 9.603845 13.824028 10.567393 43 H 6.510144 8.765869 8.639108 13.541961 9.826086 44 H 3.358993 5.079763 4.953011 9.799770 6.063341 45 H 2.559326 3.872734 3.486407 8.044744 4.415802 46 H 2.756281 4.797673 4.168663 8.517679 5.050022 47 H 2.702898 4.532632 4.420901 9.432831 5.596718 48 H 3.435155 5.726820 5.396808 10.189064 6.502664 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967881 8.999520 8.949005 7.849223 6.649394 27 C 8.626731 9.520287 9.268236 8.057039 6.988837 28 C 10.013028 10.904578 10.627078 9.395081 8.353988 29 C 10.780079 11.772768 11.621964 10.443733 9.319241 30 C 10.267453 11.363516 11.376711 10.291152 9.073519 31 C 8.911915 10.034640 10.110672 9.076488 7.823906 32 H 7.867473 8.299744 8.023406 7.273186 6.785195 33 H 9.013141 9.971203 10.031270 9.140915 8.092073 34 H 5.029526 5.920308 5.767780 4.661061 3.470609 35 H 6.797981 8.064118 8.383643 7.524494 6.151326 36 H 2.940055 4.261551 5.278871 5.290464 4.290564 37 H 1.085430 2.135507 3.390978 3.878776 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877715 3.395877 2.144934 1.084695 41 H 8.173959 8.951181 8.567422 7.305170 6.340699 42 H 11.858639 12.838862 12.658545 11.460498 10.359567 43 H 11.003381 12.152326 12.248317 11.207796 9.956590 44 H 7.008887 8.164272 8.484998 7.726843 6.498071 45 H 5.334518 6.432025 6.740163 6.042648 4.862042 46 H 6.414539 7.393456 7.255436 6.088984 4.861671 47 H 6.811020 7.960334 8.092211 7.109934 5.798116 48 H 7.817977 8.910323 8.888736 7.764255 6.488114 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506530 5.411245 6.186123 6.971242 7.045933 33 H 3.029893 3.510057 3.877445 3.859462 3.416729 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102053 36 H 7.271797 8.289870 9.586882 10.019055 9.199668 37 H 8.272309 9.073214 10.446612 11.099595 10.462008 38 H 9.975134 10.539327 11.924613 12.764090 12.310546 39 H 8.075065 8.096475 9.378568 10.519689 10.509941 40 H 5.840179 6.067134 7.410116 8.421904 8.264999 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960764 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330018 3.685461 4.785997 5.491131 5.257617 47 H 4.009170 4.748934 5.679553 6.002381 5.433434 48 H 2.665080 3.207652 3.966910 4.283440 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362676 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986980 4.937440 0.000000 35 H 2.822264 7.099925 4.713159 3.478064 0.000000 36 H 7.829445 8.733370 8.487892 5.171033 5.219398 37 H 9.082565 8.327717 9.186993 5.558386 6.815491 38 H 10.966871 9.048668 10.807309 6.942557 8.936771 39 H 9.374155 7.326353 9.422440 4.961493 8.060641 40 H 7.073705 6.437759 7.516897 2.702948 5.604251 41 H 3.371253 5.057009 4.095718 3.176298 4.531470 42 H 3.392062 7.728167 4.621494 6.934235 6.071578 43 H 2.137780 7.850294 3.939587 6.552772 4.572898 44 H 2.797609 5.163371 2.683800 3.641946 2.564585 45 H 4.096523 4.613902 3.792832 2.552915 3.055821 46 H 4.260041 7.310678 6.159212 2.615237 3.063802 47 H 4.433248 8.530173 6.745741 3.861942 2.517264 48 H 3.079507 7.764836 5.621640 3.716986 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726951 2.462489 0.000000 39 H 6.304234 4.963954 4.307959 0.000000 40 H 4.757389 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731746 9.991233 7.242798 5.377143 42 H 11.087189 12.184118 13.834669 11.494213 9.442600 43 H 9.715099 11.114744 13.068658 11.478350 9.188137 44 H 5.965642 7.011444 8.965201 8.253522 6.074794 45 H 4.771466 5.428470 7.244049 6.627529 4.575463 46 H 5.813917 6.860718 8.424547 6.308416 3.967531 47 H 5.432668 7.011779 8.900373 7.515191 5.116856 48 H 6.732066 8.111576 9.907310 8.017837 5.634442 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539567 7.164288 6.067820 1.773146 0.000000 46 H 3.523818 6.455027 6.092637 4.758719 4.400693 47 H 4.916960 6.925608 6.014277 4.911068 4.845064 48 H 3.563136 5.188306 4.586001 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574440564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030367588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000016 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 856. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000325 -0.000002987 -0.000001837 2 9 -0.000000469 -0.000001601 -0.000000956 3 9 0.000002183 0.000002586 0.000001247 4 8 0.000000679 0.000000737 0.000000381 5 7 -0.000002062 0.000000736 0.000000912 6 7 -0.000002314 0.000001518 0.000001238 7 7 -0.000002674 0.000002254 0.000001844 8 7 0.000000321 -0.000000829 -0.000000685 9 7 0.000000121 0.000002006 0.000001232 10 6 -0.000002744 0.000002222 0.000001975 11 6 -0.000002524 0.000000918 0.000001152 12 6 -0.000001338 -0.000000322 -0.000000020 13 6 -0.000000018 -0.000000117 -0.000000169 14 6 0.000000814 -0.000001232 -0.000000990 15 6 0.000002258 -0.000001155 -0.000001131 16 6 0.000000555 -0.000001774 -0.000001014 17 6 -0.000000334 -0.000002556 -0.000001578 18 6 0.000000092 -0.000001389 -0.000000893 19 6 0.000000129 0.000001428 0.000000914 20 6 0.000000021 -0.000000645 -0.000000499 21 6 -0.000000689 -0.000001070 -0.000000557 22 6 -0.000000691 -0.000000359 -0.000000114 23 6 0.000000116 0.000000703 0.000000421 24 6 0.000000790 0.000001129 0.000000576 25 6 0.000000748 0.000000462 0.000000147 26 6 0.000000528 0.000000128 0.000000002 27 6 0.000001150 0.000001228 0.000000641 28 6 0.000001363 0.000001600 0.000000784 29 6 0.000001162 0.000000835 0.000000298 30 6 0.000000427 -0.000000245 -0.000000170 31 6 0.000000134 -0.000000547 -0.000000378 32 1 -0.000002980 0.000003074 0.000002475 33 1 -0.000002302 0.000000733 0.000000806 34 1 0.000000571 0.000000445 0.000000194 35 1 0.000000353 -0.000001990 -0.000001320 36 1 -0.000000730 -0.000003123 -0.000001865 37 1 -0.000001297 -0.000001895 -0.000000942 38 1 -0.000001233 -0.000000672 -0.000000197 39 1 0.000001392 0.000001963 0.000000997 40 1 0.000001354 0.000000717 0.000000243 41 1 0.000001453 0.000001835 0.000000905 42 1 0.000001356 0.000001120 0.000000472 43 1 0.000000145 -0.000000835 -0.000000559 44 1 -0.000001847 -0.000001032 -0.000000308 45 1 -0.000001692 -0.000000636 -0.000000140 46 1 0.000002720 -0.000000437 -0.000000748 47 1 0.000002731 -0.000001947 -0.000001710 48 1 0.000002597 -0.000000982 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000035 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 77 DE= 4.64D-11 DEPred=-1.48D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00286 0.00325 0.00450 0.00736 Eigenvalues --- 0.00871 0.00964 0.01516 0.01604 0.01656 Eigenvalues --- 0.01811 0.01905 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02303 0.02442 Eigenvalues --- 0.02491 0.02587 0.03054 0.03397 0.04684 Eigenvalues --- 0.04799 0.04901 0.05264 0.05511 0.05566 Eigenvalues --- 0.05636 0.06065 0.06245 0.06748 0.07276 Eigenvalues --- 0.07329 0.08461 0.08509 0.09367 0.12768 Eigenvalues --- 0.15305 0.15696 0.15791 0.15919 0.15988 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16035 0.16095 0.16188 0.17084 0.18603 Eigenvalues --- 0.19316 0.20658 0.21262 0.22012 0.22138 Eigenvalues --- 0.22631 0.22964 0.23430 0.23744 0.23979 Eigenvalues --- 0.24350 0.24730 0.24947 0.24981 0.25069 Eigenvalues --- 0.25219 0.25447 0.25818 0.25976 0.27395 Eigenvalues --- 0.27999 0.29391 0.29726 0.30204 0.30572 Eigenvalues --- 0.31889 0.33611 0.34391 0.34461 0.34597 Eigenvalues --- 0.34604 0.34827 0.34894 0.34982 0.35299 Eigenvalues --- 0.35364 0.35389 0.35417 0.35432 0.35457 Eigenvalues --- 0.35658 0.35918 0.36042 0.36661 0.37187 Eigenvalues --- 0.40986 0.41429 0.42234 0.42310 0.42858 Eigenvalues --- 0.43074 0.43795 0.45378 0.46270 0.46524 Eigenvalues --- 0.46819 0.47001 0.47190 0.47362 0.47804 Eigenvalues --- 0.48160 0.48482 0.49510 0.51625 0.52341 Eigenvalues --- 0.53136 0.54237 0.54733 0.56159 0.59483 Eigenvalues --- 0.64078 0.67609 1.25882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.76206259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26545423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 -0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14526 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 -0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28449 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 -0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D12 -3.05390 0.00000 0.00000 0.00000 0.00000 -3.05390 D13 0.09594 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55408 -0.00000 0.00000 -0.00001 -0.00001 -1.55409 D15 2.58968 -0.00000 0.00000 -0.00002 -0.00002 2.58966 D16 0.54081 -0.00000 0.00000 -0.00002 -0.00002 0.54079 D17 1.48017 -0.00000 0.00000 -0.00002 -0.00002 1.48015 D18 -0.65926 -0.00000 0.00000 -0.00002 -0.00002 -0.65928 D19 -2.70813 -0.00000 0.00000 -0.00002 -0.00002 -2.70815 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13477 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00000 0.00000 0.00000 0.00665 D25 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13812 -0.00000 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0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 -0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.143261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475791 0.054676 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082886 11.160496 5.095213 6 7 0 2.109123 10.876169 5.923587 7 7 0 2.699902 12.491238 4.453087 8 7 0 -0.529462 7.361485 6.476717 9 7 0 3.814897 4.263607 11.912354 10 6 0 3.051023 11.701018 5.500405 11 6 0 1.453072 12.115825 4.224251 12 6 0 -0.144420 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322163 4.372803 15 6 0 -1.376699 7.099895 3.447589 16 6 0 -1.519712 7.874381 5.800286 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764749 19 6 0 3.015962 4.735902 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417055 10.052481 22 6 0 0.857215 5.852474 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251700 5.350593 8.964500 25 6 0 1.295015 5.914485 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323244 2.033704 28 6 0 1.350978 9.800100 0.739056 29 6 0 0.394709 10.599311 0.128557 30 6 0 -0.748832 10.926076 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737364 5.970464 33 1 0 0.791195 12.502598 3.462570 34 1 0 0.849606 7.941605 5.352549 35 1 0 -2.242407 8.956950 4.125578 36 1 0 -2.739529 7.104579 8.979823 37 1 0 -0.985660 6.851650 10.484769 38 1 0 0.697435 5.832006 11.965094 39 1 0 3.163592 4.934110 8.548903 40 1 0 1.454386 5.936723 7.061482 41 1 0 1.972789 8.705779 2.481424 42 1 0 0.543986 10.955175 -0.885127 43 1 0 -1.529221 11.547654 0.425439 44 1 0 -0.975081 11.057001 4.874437 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498536 6.482911 3.651310 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414367 3.857458 5.491202 2.828172 0.000000 6 N 5.918656 5.158682 6.044109 3.047591 1.349150 7 N 7.604254 5.267290 5.338023 4.417396 2.190420 8 N 2.553787 5.229363 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022892 8.918359 10.074938 10 C 7.199026 5.799419 5.912018 3.990902 2.080843 11 C 6.558816 3.964831 5.037613 3.754202 1.344717 12 C 4.052413 3.005695 5.794462 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744831 3.802893 5.648835 2.946974 5.025207 16 C 1.735255 4.200260 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940033 5.875121 18 C 2.541727 6.310524 8.754307 4.025745 5.293920 19 C 8.184068 11.505281 12.133927 7.885543 9.078203 20 C 3.979944 7.583909 9.423986 4.683237 5.988810 21 C 4.700435 8.667913 10.762685 5.995802 6.960614 22 C 6.075046 9.888377 11.539441 6.874206 7.863136 23 C 6.759568 10.151874 11.111767 6.676145 7.916690 24 C 6.290303 9.249891 9.820762 5.529111 7.077605 25 C 4.973005 7.936141 8.906638 4.399949 6.066376 26 C 5.254860 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572532 28 C 7.602522 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045412 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994047 6.873614 6.522721 4.708323 3.122847 33 H 6.728629 3.344514 4.855336 4.247141 2.133505 34 H 4.076663 4.769138 5.747011 0.978883 3.237577 35 H 2.859032 2.265177 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001380 6.793491 37 H 4.426876 8.677930 11.294891 6.499529 7.203635 38 H 6.776609 10.749757 12.580012 7.892974 8.702680 39 H 7.115645 9.692805 9.657530 5.724740 7.417897 40 H 4.911216 7.321505 7.914548 3.567115 5.593928 41 H 6.561617 4.514828 2.592975 2.248644 3.694517 42 H 8.887387 4.508521 2.599822 5.991507 6.008080 43 H 7.368715 2.559799 4.514153 5.767061 5.364679 44 H 4.108317 2.313099 6.128544 3.364951 2.072362 45 H 3.472942 3.844873 6.735548 2.717476 2.046571 46 H 4.221829 4.646544 5.538139 2.604294 5.144469 47 H 3.518548 4.379210 6.626848 3.933374 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429570 6.390480 0.000000 9 N 9.083005 11.161442 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849450 0.000000 11 C 2.203381 1.322076 5.622081 11.240216 2.086644 12 C 2.430592 3.595027 3.343742 9.959102 3.466848 13 C 3.268313 4.342519 2.936185 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833468 3.156241 10.327122 6.707392 16 C 4.711091 6.398082 1.304307 8.879927 5.968643 17 C 5.997133 8.001863 2.305017 7.760174 7.317595 18 C 5.207978 7.321510 1.376174 6.856096 6.512290 19 C 8.153580 10.291409 6.471179 1.163359 9.006873 20 C 5.575664 7.805377 2.454857 5.389449 6.798391 21 C 6.462748 8.719623 3.724415 4.831541 7.648985 22 C 7.175655 9.430187 4.867731 3.509057 8.251525 23 C 7.107234 9.311197 5.075045 2.592278 8.082030 24 C 6.308683 8.458282 4.238822 3.509269 7.277827 25 C 5.492520 7.666667 2.858267 4.832168 6.595776 26 C 3.956540 4.229988 4.394267 11.252934 4.540620 27 C 4.285105 4.257642 5.156892 11.401963 4.591683 28 C 5.349025 4.780779 6.511809 12.710871 5.401305 29 C 6.049648 5.253081 7.185871 13.809298 6.093154 30 C 5.821939 5.226268 6.663021 13.695085 6.053957 31 C 4.845276 4.734394 5.331328 12.482713 5.328044 32 H 2.100638 2.150681 6.335895 9.550238 1.081672 33 H 3.230915 2.150446 6.104119 12.182881 3.146765 34 H 3.244092 4.993174 1.871395 8.084037 4.359046 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861115 8.893528 3.349020 7.722135 8.170930 37 H 6.824868 9.042649 4.066021 5.637492 8.040837 38 H 7.996015 10.236478 5.828110 3.490161 9.043056 39 H 6.581205 8.608187 4.881061 3.490928 7.422738 40 H 5.110931 7.163567 2.511483 5.648211 6.181691 41 H 4.071568 4.329648 4.902118 10.586250 4.387288 42 H 6.986736 5.958523 8.262182 14.807142 6.900474 43 H 6.627070 5.915892 7.425732 14.613902 6.837941 44 H 3.262780 3.967376 4.052495 10.891573 4.125059 45 H 2.527668 4.201174 2.745720 9.134518 3.762863 46 H 5.591408 6.853674 2.959015 9.579972 6.576258 47 H 6.617916 7.836972 3.472764 10.541405 7.685211 48 H 6.028823 6.809967 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811227 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162904 4.732668 4.781258 3.914684 4.691802 18 C 6.620000 4.331808 4.226515 3.661933 4.345186 19 C 10.281978 8.883462 8.850535 8.888888 9.227831 20 C 7.321846 5.299508 5.225500 4.916065 5.463557 21 C 8.296081 6.323468 6.462055 6.129625 6.763635 22 C 9.167531 7.399502 7.522739 7.323847 7.871839 23 C 9.170475 7.597956 7.554992 7.514545 7.902723 24 C 8.299164 6.772812 6.532827 6.569519 6.830933 25 C 7.332741 5.582679 5.284206 5.209738 5.523344 26 C 3.187049 2.502835 1.520207 2.534758 3.001355 27 C 3.557960 3.558818 2.529397 3.631766 3.688094 28 C 4.185642 4.691623 3.804264 4.784177 4.697604 29 C 4.493847 5.048854 4.347037 5.135731 5.138071 30 C 4.199804 4.366738 3.844403 4.425715 4.666133 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552775 33 H 1.080664 2.847510 3.526870 4.801229 5.821442 34 H 4.365930 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685946 5.840075 4.953261 5.697626 37 H 8.535399 6.468710 6.753632 6.299215 7.052407 38 H 9.998900 8.254144 8.482644 8.257798 8.857622 39 H 8.556022 7.242462 6.880325 7.045017 7.164375 40 H 6.799351 5.117473 4.578738 4.582175 4.735845 41 H 3.864708 3.802707 2.723001 3.875157 3.838152 42 H 5.317828 6.094004 5.431359 6.189482 6.109390 43 H 4.862907 5.049458 4.694525 5.099561 5.379518 44 H 2.727596 1.090503 2.193518 2.810901 4.225622 45 H 3.309841 1.091112 2.181690 2.753363 4.188321 46 H 5.988886 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172246 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308208 28 C 6.129054 8.515473 7.875036 11.750646 8.692783 29 C 6.577139 8.977076 8.523888 12.808932 9.494789 30 C 5.864821 8.201987 7.933822 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713078 32 H 6.759463 7.928157 7.032788 8.803398 7.107631 33 H 5.676760 7.563837 7.156547 11.194092 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889134 7.110087 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359001 5.079781 4.953020 9.799766 6.063345 45 H 2.559325 3.872745 3.486411 8.044740 4.415802 46 H 2.756281 4.797669 4.168666 8.517691 5.050028 47 H 2.702896 4.532622 4.420899 9.432839 5.596719 48 H 3.435155 5.726815 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999530 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057027 6.988824 28 C 10.013041 10.904589 10.627079 9.395070 8.353975 29 C 10.780092 11.772779 11.621964 10.443723 9.319230 30 C 10.267465 11.363527 11.376712 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076478 7.823895 32 H 7.867469 8.299730 8.023357 7.273105 6.785121 33 H 9.013161 9.971214 10.031250 9.140869 8.092030 34 H 5.029538 5.920318 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383644 7.524491 6.151323 36 H 2.940050 4.261549 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951192 8.567423 7.305158 6.340685 42 H 11.858651 12.838873 12.658546 11.460487 10.359555 43 H 11.003394 12.152336 12.248318 11.207787 9.956580 44 H 7.008910 8.164289 8.484997 7.726825 6.498053 45 H 5.334540 6.432041 6.740160 6.042627 4.862018 46 H 6.414540 7.393461 7.255447 6.089001 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798133 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506546 5.411272 6.186159 6.971278 7.045962 33 H 3.029876 3.510030 3.877420 3.859449 3.416728 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272332 9.073236 10.446634 11.099618 10.462031 38 H 9.975151 10.539345 11.924631 12.764108 12.310562 39 H 8.075045 8.096453 9.378547 10.519669 10.509923 40 H 5.840155 6.067108 7.410091 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977914 4.908333 4.960764 4.031274 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491123 5.257612 47 H 4.009169 4.748929 5.679546 6.002376 5.433432 48 H 2.665079 3.207647 3.966904 4.283434 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362696 0.000000 33 H 2.965655 4.162889 0.000000 34 H 4.428250 4.986965 4.937418 0.000000 35 H 2.822265 7.099925 4.713167 3.478063 0.000000 36 H 7.829450 8.733361 8.487915 5.171036 5.219396 37 H 9.082588 8.327741 9.187040 5.558406 6.815498 38 H 10.966887 9.048673 10.807336 6.942572 8.936775 39 H 9.374137 7.326243 9.422370 4.961475 8.060636 40 H 7.073684 6.437659 7.516828 2.702917 5.604246 41 H 3.371253 5.057034 4.095687 3.176298 4.531468 42 H 3.392062 7.728208 4.621482 6.934235 6.071578 43 H 2.137780 7.850322 3.939595 6.552772 4.572900 44 H 2.797609 5.163371 2.683813 3.641946 2.564589 45 H 4.096522 4.613896 3.792837 2.552913 3.055815 46 H 4.260038 7.310676 6.159194 2.615242 3.063802 47 H 4.433248 8.530170 6.745736 3.861945 2.517265 48 H 3.079505 7.764845 5.621629 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185290 8.731767 9.991251 7.242776 5.377113 42 H 11.087191 12.184140 13.834687 11.494193 9.442578 43 H 9.715104 11.114766 13.068675 11.478332 9.188118 44 H 5.965661 7.011485 8.965227 8.253491 6.074761 45 H 4.771478 5.428510 7.244075 6.627495 4.575421 46 H 5.813912 6.860716 8.424549 6.308437 3.967555 47 H 5.432655 7.011763 8.900364 7.515216 5.116886 48 H 6.732059 8.111575 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957391 4.510143 0.000000 45 H 4.539571 7.164290 6.067819 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916953 6.925603 6.014277 4.911073 4.845060 48 H 3.563132 5.188299 4.585998 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574387655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030314868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000016 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000174 -0.000003041 -0.000001902 2 9 -0.000000430 -0.000001639 -0.000000953 3 9 0.000002172 0.000002608 0.000001243 4 8 0.000000627 0.000000753 0.000000219 5 7 -0.000002058 0.000000943 0.000000624 6 7 -0.000002035 0.000001380 0.000001347 7 7 -0.000002999 0.000002157 0.000001709 8 7 0.000000322 -0.000000865 -0.000000613 9 7 0.000000091 0.000002023 0.000001203 10 6 -0.000002730 0.000002180 0.000002134 11 6 -0.000002421 0.000001147 0.000001214 12 6 -0.000001508 -0.000000541 -0.000000042 13 6 0.000000258 -0.000000082 -0.000000184 14 6 0.000000727 -0.000001372 -0.000000899 15 6 0.000002335 -0.000001057 -0.000001046 16 6 0.000000347 -0.000001634 -0.000001162 17 6 -0.000000412 -0.000002490 -0.000001603 18 6 0.000000078 -0.000001423 -0.000000834 19 6 0.000000199 0.000001384 0.000000952 20 6 0.000000038 -0.000000673 -0.000000343 21 6 -0.000000694 -0.000001003 -0.000000656 22 6 -0.000000519 -0.000000418 -0.000000149 23 6 -0.000000070 0.000000789 0.000000476 24 6 0.000000776 0.000001114 0.000000541 25 6 0.000000767 0.000000385 0.000000158 26 6 0.000000449 0.000000193 0.000000057 27 6 0.000001259 0.000001251 0.000000524 28 6 0.000001340 0.000001552 0.000000896 29 6 0.000001153 0.000000863 0.000000276 30 6 0.000000513 -0.000000250 -0.000000263 31 6 0.000000017 -0.000000545 -0.000000271 32 1 -0.000002976 0.000003091 0.000002461 33 1 -0.000002256 0.000000670 0.000000897 34 1 0.000000588 0.000000359 0.000000329 35 1 0.000000327 -0.000001970 -0.000001345 36 1 -0.000000643 -0.000003156 -0.000001842 37 1 -0.000001303 -0.000001844 -0.000000961 38 1 -0.000001219 -0.000000652 -0.000000211 39 1 0.000001376 0.000001934 0.000001011 40 1 0.000001321 0.000000719 0.000000199 41 1 0.000001439 0.000001841 0.000000906 42 1 0.000001349 0.000001118 0.000000491 43 1 0.000000134 -0.000000837 -0.000000560 44 1 -0.000001850 -0.000000998 -0.000000416 45 1 -0.000001719 -0.000000570 -0.000000044 46 1 0.000002701 -0.000000442 -0.000000762 47 1 0.000002712 -0.000001973 -0.000001725 48 1 0.000002599 -0.000000978 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000043 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 78 DE= -2.77D-11 DEPred=-1.14D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00298 0.00336 0.00475 0.00675 Eigenvalues --- 0.00876 0.00966 0.01519 0.01608 0.01655 Eigenvalues --- 0.01811 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02305 0.02441 Eigenvalues --- 0.02492 0.02600 0.03054 0.03398 0.04687 Eigenvalues --- 0.04804 0.04903 0.05263 0.05504 0.05561 Eigenvalues --- 0.05636 0.06061 0.06273 0.06728 0.07253 Eigenvalues --- 0.07311 0.08475 0.08499 0.09368 0.12750 Eigenvalues --- 0.15182 0.15713 0.15778 0.15912 0.15988 Eigenvalues --- 0.15998 0.16001 0.16004 0.16009 0.16017 Eigenvalues --- 0.16034 0.16101 0.16170 0.17002 0.18577 Eigenvalues --- 0.19290 0.20685 0.21273 0.22013 0.22179 Eigenvalues --- 0.22685 0.22965 0.23414 0.23754 0.23969 Eigenvalues --- 0.24356 0.24729 0.24952 0.24981 0.25070 Eigenvalues --- 0.25219 0.25459 0.25824 0.25974 0.27390 Eigenvalues --- 0.27935 0.29396 0.29731 0.30218 0.30556 Eigenvalues --- 0.31903 0.33636 0.34395 0.34462 0.34600 Eigenvalues --- 0.34611 0.34828 0.34888 0.34977 0.35300 Eigenvalues --- 0.35364 0.35390 0.35421 0.35431 0.35456 Eigenvalues --- 0.35658 0.35918 0.36036 0.36666 0.37184 Eigenvalues --- 0.40979 0.41440 0.42186 0.42306 0.42875 Eigenvalues --- 0.43043 0.43763 0.45378 0.46302 0.46505 Eigenvalues --- 0.46819 0.47013 0.47195 0.47351 0.47807 Eigenvalues --- 0.48228 0.48401 0.49529 0.51625 0.52312 Eigenvalues --- 0.53126 0.54225 0.54907 0.56184 0.59539 Eigenvalues --- 0.63928 0.67536 1.25883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.48230050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34469630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.877176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984565 6.706577 2 9 0 -2.013902 10.796819 2.824169 3 9 0 2.464225 9.475803 0.054686 4 8 0 1.049265 8.394191 4.507855 5 7 0 1.082879 11.160503 5.095209 6 7 0 2.109127 10.876175 5.923569 7 7 0 2.699877 12.491263 4.453080 8 7 0 -0.529462 7.361479 6.476717 9 7 0 3.814890 4.263588 11.912351 10 6 0 3.051016 11.701035 5.500386 11 6 0 1.453048 12.115843 4.224254 12 6 0 -0.144421 10.404214 5.144752 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387619 8.322158 4.372803 15 6 0 -1.376692 7.099889 3.447590 16 6 0 -1.519710 7.874378 5.800286 17 6 0 -2.201388 7.296841 8.062146 18 6 0 -0.888185 7.035689 7.764751 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089874 6.417077 10.052485 22 6 0 0.857225 5.852492 10.892014 23 6 0 2.034405 5.315556 10.349294 24 6 0 2.251684 5.350558 8.964496 25 6 0 1.295000 5.914455 8.134171 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203946 9.323248 2.033709 28 6 0 1.350988 9.800107 0.739062 29 6 0 0.394718 10.599315 0.128562 30 6 0 -0.748827 10.926073 0.851648 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024539 11.737384 5.970434 33 1 0 0.791159 12.502619 3.462584 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242404 8.956943 4.125575 36 1 0 -2.739524 7.104592 8.979829 37 1 0 -0.985636 6.851695 10.484774 38 1 0 0.697456 5.832043 11.965098 39 1 0 3.163564 4.934053 8.548897 40 1 0 1.454361 5.936675 7.061477 41 1 0 1.972798 8.705786 2.481431 42 1 0 0.543997 10.955181 -0.885121 43 1 0 -1.529217 11.547649 0.425439 44 1 0 -0.975087 11.056993 4.874437 45 1 0 -0.276060 10.079113 6.177954 46 1 0 -0.498529 6.482906 3.651315 47 1 0 -2.273875 6.495019 3.601591 48 1 0 -1.346505 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893380 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621832 4.241511 4.796115 0.000000 5 N 5.414360 3.857452 5.491193 2.828178 0.000000 6 N 5.918659 5.158676 6.044081 3.047588 1.349151 7 N 7.604246 5.267277 5.338014 4.417411 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619547 13.022891 8.918358 10.074956 10 C 7.199026 5.799409 5.911990 3.990907 2.080843 11 C 6.558804 3.964821 5.037617 3.754220 1.344717 12 C 4.052404 3.005695 5.794459 2.422956 1.442461 13 C 4.016648 2.878458 4.879975 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744836 3.802891 5.648842 2.946972 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250790 17 C 1.714922 6.302492 9.520255 4.940031 5.875118 18 C 2.541726 6.310521 8.754308 4.025743 5.293924 19 C 8.184067 11.505282 12.133926 7.885542 9.078219 20 C 3.979944 7.583907 9.423987 4.683236 5.988819 21 C 4.700435 8.667904 10.762677 5.995793 6.960605 22 C 6.075047 9.888370 11.539433 6.874197 7.863132 23 C 6.759568 10.151874 11.111767 6.676144 7.916705 24 C 6.290301 9.249897 9.820771 5.529119 7.077637 25 C 4.973003 7.936147 8.906648 4.399959 6.066408 26 C 5.254858 2.375945 3.627894 2.357729 2.957913 27 C 6.423559 3.626400 2.351194 2.647352 3.572526 28 C 7.602523 4.082106 1.346418 4.033787 4.571495 29 C 7.848565 3.620325 2.355970 4.946637 5.045402 30 C 6.926736 2.346904 3.614158 4.797022 4.627949 31 C 5.594076 1.355625 4.073139 3.684588 3.621764 32 H 7.994051 6.873603 6.522683 4.708326 3.122848 33 H 6.728610 3.344502 4.855361 4.247163 2.133505 34 H 4.076662 4.769138 5.747012 0.978883 3.237587 35 H 2.859032 2.265174 6.244495 3.361237 4.105285 36 H 2.451018 7.214653 10.599992 6.001378 6.793486 37 H 4.426877 8.677914 11.294876 6.499513 7.203609 38 H 6.776610 10.749746 12.579999 7.892961 8.702667 39 H 7.115643 9.692816 9.657546 5.724756 7.417944 40 H 4.911213 7.321518 7.914567 3.567138 5.593977 41 H 6.561618 4.514828 2.592975 2.248645 3.694513 42 H 8.887386 4.508521 2.599822 5.991507 6.008069 43 H 7.368711 2.559799 4.514153 5.767060 5.364669 44 H 4.108301 2.313099 6.128543 3.364951 2.072361 45 H 3.472936 3.844876 6.735545 2.717476 2.046572 46 H 4.221834 4.646544 5.538148 2.604292 5.144472 47 H 3.518558 4.379207 6.626855 3.933374 5.938470 48 H 4.646111 3.475038 4.927584 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390495 0.000000 9 N 9.083030 11.161479 7.616852 0.000000 10 C 1.321603 1.358164 5.710061 9.849488 0.000000 11 C 2.203381 1.322076 5.622091 11.240242 2.086644 12 C 2.430593 3.595027 3.343743 9.959107 3.466849 13 C 3.268308 4.342522 2.936185 9.932447 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704536 6.833472 3.156238 10.327114 6.707392 16 C 4.711098 6.398087 1.304307 8.879927 5.968650 17 C 5.997140 8.001862 2.305017 7.760174 7.317602 18 C 5.207990 7.321520 1.376173 6.856095 6.512304 19 C 8.153605 10.291444 6.471178 1.163359 9.006909 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462747 8.719621 3.724412 4.831542 7.648987 22 C 7.175660 9.430192 4.867729 3.509057 8.251535 23 C 7.107257 9.311228 5.075044 2.592278 8.082063 24 C 6.308724 8.458335 4.238823 3.509268 7.277881 25 C 5.492561 7.666716 2.858268 4.832168 6.595827 26 C 3.956526 4.229984 4.394268 11.252933 4.540608 27 C 4.285083 4.257639 5.156894 11.401962 4.591665 28 C 5.349000 4.780769 6.511810 12.710870 5.401280 29 C 6.049624 5.253064 7.185872 13.809297 6.093128 30 C 5.821922 5.226250 6.663021 13.695085 6.053936 31 C 4.845263 4.734382 5.331328 12.482713 5.328029 32 H 2.100639 2.150681 6.335913 9.550286 1.081672 33 H 3.230915 2.150446 6.104126 12.182904 3.146765 34 H 3.244098 4.993193 1.871396 8.084036 4.359059 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861121 8.893525 3.349020 7.722132 8.170935 37 H 6.824851 9.042625 4.066017 5.637493 8.040820 38 H 7.996009 10.236471 5.828107 3.490162 9.043054 39 H 6.581261 8.608261 4.881063 3.490927 7.422812 40 H 5.110989 7.163636 2.511487 5.648211 6.181760 41 H 4.071546 4.329652 4.902120 10.586249 4.387273 42 H 6.986711 5.958503 8.262183 14.807141 6.900445 43 H 6.627054 5.915871 7.425731 14.613903 6.837920 44 H 3.262782 3.967372 4.052493 10.891577 4.125059 45 H 2.527674 4.201175 2.745724 9.134522 3.762867 46 H 5.591406 6.853684 2.959011 9.579962 6.576261 47 H 6.617916 7.836976 3.472762 10.541398 7.685212 48 H 6.028815 6.809967 4.157433 11.270748 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953170 2.505720 1.501887 2.481021 17 C 7.162898 4.732660 4.781255 3.914684 4.691806 18 C 6.620004 4.331805 4.226513 3.661932 4.345185 19 C 10.282002 8.883467 8.850535 8.888886 9.227824 20 C 7.321857 5.299508 5.225499 4.916064 5.463555 21 C 8.296073 6.323454 6.462045 6.129622 6.763635 22 C 9.167530 7.399492 7.522732 7.323844 7.871837 23 C 9.170496 7.597959 7.554992 7.514543 7.902718 24 C 8.299205 6.772828 6.532835 6.569519 6.830924 25 C 7.332779 5.582696 5.284215 5.209738 5.523335 26 C 3.187052 2.502833 1.520207 2.534758 3.001356 27 C 3.557966 3.558815 2.529397 3.631769 3.688099 28 C 4.185643 4.691620 3.804264 4.784179 4.697609 29 C 4.493842 5.048851 4.347037 5.135732 5.138076 30 C 4.199795 4.366736 3.844403 4.425716 4.666135 31 C 3.551193 3.092112 2.557070 3.118737 3.625007 32 H 3.131285 4.454136 5.157495 6.596033 7.552774 33 H 1.080664 2.847509 3.526881 4.801231 5.821451 34 H 4.365947 2.663782 1.921354 2.471824 3.048568 35 H 4.862587 2.744967 2.170135 1.093037 2.158187 36 H 8.081200 5.685937 5.840072 4.953262 5.697631 37 H 8.535370 6.468683 6.753615 6.299210 7.052409 38 H 9.998887 8.254128 8.482632 8.257794 8.857622 39 H 8.556081 7.242488 6.880339 7.045019 7.164363 40 H 6.799409 5.117503 4.578757 4.582177 4.735832 41 H 3.864721 3.802704 2.723001 3.875160 3.838158 42 H 5.317821 6.094001 5.431359 6.189484 6.109395 43 H 4.862894 5.049457 4.694525 5.099561 5.379519 44 H 2.727589 1.090503 2.193517 2.810896 4.225618 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988897 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201821 6.704983 27 C 4.868740 7.214200 6.515733 10.418635 7.308208 28 C 6.129056 8.515473 7.875036 11.750646 8.692783 29 C 6.577140 8.977074 8.523887 12.808932 9.494789 30 C 5.864821 8.201984 7.933820 12.641438 9.044798 31 C 4.514052 6.830258 6.574602 11.406288 7.713076 32 H 6.759473 7.928169 7.032807 8.803444 7.107659 33 H 5.676758 7.563825 7.156547 11.194112 8.009236 34 H 2.412189 4.131126 3.107943 7.020672 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646335 6.839396 42 H 7.644926 10.048591 9.603845 13.824028 10.567394 43 H 6.510145 8.765870 8.639109 13.541961 9.826087 44 H 3.358995 5.079768 4.953014 9.799769 6.063342 45 H 2.559327 3.872739 3.486409 8.044744 4.415803 46 H 2.756281 4.797672 4.168664 8.517682 5.050023 47 H 2.702898 4.532629 4.420900 9.432833 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949005 7.849220 6.649391 27 C 8.626735 9.520290 9.268236 8.057036 6.988834 28 C 10.013032 10.904581 10.627079 9.395078 8.353984 29 C 10.780083 11.772771 11.621964 10.443731 9.319238 30 C 10.267456 11.363519 11.376712 10.291149 9.073516 31 C 8.911919 10.034643 10.110672 9.076485 7.823903 32 H 7.867478 8.299747 8.023399 7.273169 6.785179 33 H 9.013148 9.971208 10.031267 9.140906 8.092064 34 H 5.029530 5.920310 5.767780 4.661058 3.470606 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940054 4.261550 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951184 8.567422 7.305167 6.340695 42 H 11.858642 12.838865 12.658545 11.460495 10.359564 43 H 11.003385 12.152329 12.248317 11.207794 9.956587 44 H 7.008894 8.164277 8.484998 7.726838 6.498066 45 H 5.334525 6.432030 6.740163 6.042643 4.862036 46 H 6.414539 7.393457 7.255439 6.088988 4.861675 47 H 6.811018 7.960332 8.092213 7.109938 5.798121 48 H 7.817978 8.910324 8.888739 7.764259 6.488117 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506531 5.411248 6.186127 6.971246 7.045936 33 H 3.029891 3.510054 3.877441 3.859461 3.416729 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102054 36 H 7.271798 8.289871 9.586883 10.019056 9.199669 37 H 8.272315 9.073221 10.446618 11.099602 10.462015 38 H 9.975139 10.539332 11.924618 12.764095 12.310550 39 H 8.075059 8.096469 9.378562 10.519684 10.509936 40 H 5.840172 6.067127 7.410109 8.421898 8.264993 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330017 3.685459 4.785995 5.491129 5.257615 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207651 3.966909 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362679 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937437 0.000000 35 H 2.822264 7.099925 4.713160 3.478064 0.000000 36 H 7.829446 8.733372 8.487898 5.171034 5.219397 37 H 9.082572 8.327730 9.187007 5.558392 6.815493 38 H 10.966875 9.048676 10.807318 6.942561 8.936772 39 H 9.374150 7.326327 9.422425 4.961488 8.060640 40 H 7.073699 6.437734 7.516881 2.702939 5.604249 41 H 3.371253 5.057012 4.095715 3.176298 4.531470 42 H 3.392062 7.728172 4.621492 6.934236 6.071578 43 H 2.137780 7.850297 3.939588 6.552772 4.572898 44 H 2.797608 5.163372 2.683802 3.641946 2.564585 45 H 4.096522 4.613901 3.792832 2.552915 3.055819 46 H 4.260039 7.310677 6.159209 2.615238 3.063802 47 H 4.433247 8.530172 6.745740 3.861943 2.517264 48 H 3.079506 7.764837 5.621638 3.716988 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242792 5.377135 42 H 11.087190 12.184124 13.834675 11.494208 9.442594 43 H 9.715101 11.114750 13.068663 11.478345 9.188131 44 H 5.965647 7.011456 8.965209 8.253513 6.074785 45 H 4.771470 5.428482 7.244057 6.627520 4.575452 46 H 5.813915 6.860718 8.424547 6.308422 3.967537 47 H 5.432665 7.011775 8.900370 7.515198 5.116864 48 H 6.732064 8.111575 9.907311 8.017841 5.634446 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523816 6.455025 6.092636 4.758719 4.400693 47 H 4.916959 6.925607 6.014277 4.911068 4.845063 48 H 3.563136 5.188304 4.586000 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574285121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030212175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000012 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000253 -0.000003008 -0.000001850 2 9 -0.000000525 -0.000001592 -0.000000941 3 9 0.000002120 0.000002603 0.000001287 4 8 0.000000649 0.000000749 0.000000385 5 7 -0.000002124 0.000000572 0.000000915 6 7 -0.000002313 0.000001513 0.000001252 7 7 -0.000002662 0.000002180 0.000001945 8 7 0.000000425 -0.000000859 -0.000000693 9 7 0.000000128 0.000002004 0.000001242 10 6 -0.000002729 0.000002341 0.000001860 11 6 -0.000002386 0.000001054 0.000001147 12 6 -0.000001372 -0.000000309 0.000000024 13 6 0.000000048 -0.000000163 -0.000000120 14 6 0.000000782 -0.000001258 -0.000000979 15 6 0.000002270 -0.000001173 -0.000001147 16 6 0.000000436 -0.000001685 -0.000001058 17 6 -0.000000380 -0.000002549 -0.000001545 18 6 0.000000023 -0.000001373 -0.000000894 19 6 0.000000106 0.000001436 0.000000886 20 6 0.000000032 -0.000000661 -0.000000457 21 6 -0.000000705 -0.000001058 -0.000000509 22 6 -0.000000701 -0.000000356 -0.000000111 23 6 0.000000146 0.000000689 0.000000436 24 6 0.000000809 0.000001117 0.000000585 25 6 0.000000783 0.000000440 0.000000117 26 6 0.000000525 0.000000145 0.000000014 27 6 0.000001149 0.000001234 0.000000619 28 6 0.000001455 0.000001583 0.000000717 29 6 0.000001120 0.000000834 0.000000343 30 6 0.000000431 -0.000000241 -0.000000198 31 6 0.000000183 -0.000000541 -0.000000419 32 1 -0.000003026 0.000003058 0.000002461 33 1 -0.000002338 0.000000715 0.000000781 34 1 0.000000557 0.000000470 0.000000169 35 1 0.000000357 -0.000001999 -0.000001320 36 1 -0.000000712 -0.000003125 -0.000001879 37 1 -0.000001289 -0.000001884 -0.000000957 38 1 -0.000001233 -0.000000664 -0.000000195 39 1 0.000001388 0.000001959 0.000000992 40 1 0.000001343 0.000000719 0.000000231 41 1 0.000001461 0.000001829 0.000000916 42 1 0.000001362 0.000001118 0.000000471 43 1 0.000000152 -0.000000838 -0.000000557 44 1 -0.000001839 -0.000001033 -0.000000306 45 1 -0.000001701 -0.000000637 -0.000000128 46 1 0.000002719 -0.000000440 -0.000000749 47 1 0.000002734 -0.000001938 -0.000001708 48 1 0.000002597 -0.000000979 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000026 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 DE= -2.73D-11 DEPred=-7.88D-12 R= 3.46D+00 Trust test= 3.46D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00287 0.00324 0.00448 0.00736 Eigenvalues --- 0.00872 0.00963 0.01517 0.01603 0.01656 Eigenvalues --- 0.01811 0.01905 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02303 0.02442 Eigenvalues --- 0.02492 0.02588 0.03055 0.03398 0.04685 Eigenvalues --- 0.04803 0.04896 0.05266 0.05515 0.05566 Eigenvalues --- 0.05636 0.06068 0.06245 0.06746 0.07275 Eigenvalues --- 0.07335 0.08465 0.08504 0.09371 0.12767 Eigenvalues --- 0.15298 0.15719 0.15790 0.15918 0.15988 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16036 0.16100 0.16185 0.17065 0.18595 Eigenvalues --- 0.19322 0.20680 0.21299 0.22014 0.22148 Eigenvalues --- 0.22636 0.22965 0.23437 0.23741 0.23981 Eigenvalues --- 0.24356 0.24731 0.24951 0.24981 0.25071 Eigenvalues --- 0.25228 0.25449 0.25819 0.25989 0.27436 Eigenvalues --- 0.28027 0.29407 0.29737 0.30222 0.30575 Eigenvalues --- 0.31914 0.33629 0.34394 0.34461 0.34601 Eigenvalues --- 0.34604 0.34832 0.34897 0.34982 0.35300 Eigenvalues --- 0.35364 0.35390 0.35421 0.35432 0.35457 Eigenvalues --- 0.35659 0.35918 0.36052 0.36669 0.37177 Eigenvalues --- 0.40972 0.41431 0.42249 0.42309 0.42882 Eigenvalues --- 0.43047 0.43812 0.45378 0.46308 0.46525 Eigenvalues --- 0.46821 0.47009 0.47190 0.47363 0.47808 Eigenvalues --- 0.48200 0.48474 0.49515 0.51677 0.52349 Eigenvalues --- 0.53158 0.54236 0.54786 0.56178 0.59488 Eigenvalues --- 0.64063 0.67624 1.25902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.40657476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25359374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13993 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11530 0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01630 -0.00000 0.00000 -0.00000 -0.00000 0.01630 D89 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D90 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D91 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D92 -3.13118 -0.00000 0.00000 -0.00000 -0.00000 -3.13118 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D95 -0.00383 -0.00000 0.00000 0.00000 0.00000 -0.00383 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13272 -0.00000 0.00000 0.00000 0.00000 -3.13272 D99 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D100 0.00495 -0.00000 0.00000 0.00000 0.00000 0.00495 D101 -3.10354 -0.00000 0.00000 -0.00000 -0.00000 -3.10354 D102 0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.966149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984557 6.706575 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464212 9.475791 0.054677 4 8 0 1.049262 8.394193 4.507853 5 7 0 1.082886 11.160497 5.095212 6 7 0 2.109124 10.876169 5.923585 7 7 0 2.699901 12.491239 4.453086 8 7 0 -0.529463 7.361485 6.476717 9 7 0 3.814897 4.263606 11.912353 10 6 0 3.051024 11.701018 5.500404 11 6 0 1.453071 12.115826 4.224252 12 6 0 -0.144420 10.404217 5.144751 13 6 0 -0.083994 9.167702 4.205084 14 6 0 -1.387622 8.322163 4.372803 15 6 0 -1.376700 7.099895 3.447589 16 6 0 -1.519712 7.874381 5.800286 17 6 0 -2.201392 7.296832 8.062143 18 6 0 -0.888187 7.035689 7.764750 19 6 0 3.015962 4.735902 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417055 10.052482 22 6 0 0.857215 5.852474 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251700 5.350593 8.964499 25 6 0 1.295015 5.914485 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323244 2.033704 28 6 0 1.350979 9.800100 0.739056 29 6 0 0.394710 10.599311 0.128557 30 6 0 -0.748832 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737363 5.970461 33 1 0 0.791193 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242407 8.956950 4.125579 36 1 0 -2.739529 7.104579 8.979823 37 1 0 -0.985660 6.851650 10.484770 38 1 0 0.697435 5.832006 11.965094 39 1 0 3.163592 4.934110 8.548902 40 1 0 1.454385 5.936723 7.061482 41 1 0 1.972789 8.705779 2.481424 42 1 0 0.543987 10.955175 -0.885126 43 1 0 -1.529220 11.547653 0.425439 44 1 0 -0.975081 11.057001 4.874436 45 1 0 -0.276062 10.079115 6.177953 46 1 0 -0.498537 6.482911 3.651310 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241511 4.796114 0.000000 5 N 5.414368 3.857458 5.491201 2.828172 0.000000 6 N 5.918658 5.158683 6.044107 3.047591 1.349151 7 N 7.604254 5.267290 5.338022 4.417397 2.190420 8 N 2.553787 5.229363 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022891 8.918358 10.074939 10 C 7.199027 5.799419 5.912015 3.990902 2.080843 11 C 6.558817 3.964831 5.037613 3.754203 1.344717 12 C 4.052413 3.005695 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200260 7.172739 2.922365 4.250788 17 C 1.714922 6.302498 9.520254 4.940033 5.875122 18 C 2.541727 6.310525 8.754307 4.025745 5.293921 19 C 8.184068 11.505281 12.133926 7.885542 9.078203 20 C 3.979944 7.583909 9.423986 4.683237 5.988811 21 C 4.700435 8.667914 10.762684 5.995802 6.960614 22 C 6.075046 9.888377 11.539440 6.874205 7.863136 23 C 6.759568 10.151874 11.111766 6.676144 7.916690 24 C 6.290302 9.249891 9.820761 5.529110 7.077605 25 C 4.973005 7.936141 8.906637 4.399949 6.066376 26 C 5.254861 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626401 2.351194 2.647351 3.572532 28 C 7.602523 4.082106 1.346418 4.033786 4.571504 29 C 7.848567 3.620325 2.355970 4.946636 5.045412 30 C 6.926739 2.346904 3.614158 4.797021 4.627958 31 C 5.594081 1.355625 4.073139 3.684588 3.621771 32 H 7.994048 6.873613 6.522717 4.708323 3.122847 33 H 6.728629 3.344514 4.855338 4.247143 2.133505 34 H 4.076664 4.769138 5.747011 0.978883 3.237577 35 H 2.859032 2.265177 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001380 6.793492 37 H 4.426876 8.677931 11.294891 6.499529 7.203635 38 H 6.776609 10.749757 12.580012 7.892973 8.702681 39 H 7.115645 9.692804 9.657529 5.724740 7.417897 40 H 4.911216 7.321505 7.914547 3.567114 5.593928 41 H 6.561617 4.514828 2.592975 2.248644 3.694517 42 H 8.887388 4.508521 2.599822 5.991507 6.008080 43 H 7.368715 2.559799 4.514153 5.767060 5.364678 44 H 4.108318 2.313099 6.128543 3.364951 2.072362 45 H 3.472943 3.844874 6.735548 2.717477 2.046571 46 H 4.221828 4.646544 5.538139 2.604294 5.144469 47 H 3.518548 4.379209 6.626848 3.933374 5.938469 48 H 4.646105 3.475038 4.927578 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429570 6.390481 0.000000 9 N 9.083005 11.161443 7.616853 0.000000 10 C 1.321603 1.358164 5.710045 9.849451 0.000000 11 C 2.203381 1.322076 5.622081 11.240217 2.086644 12 C 2.430592 3.595027 3.343742 9.959102 3.466848 13 C 3.268312 4.342519 2.936184 9.932447 4.233659 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833468 3.156241 10.327122 6.707392 16 C 4.711091 6.398082 1.304306 8.879927 5.968643 17 C 5.997134 8.001864 2.305017 7.760174 7.317597 18 C 5.207979 7.321510 1.376174 6.856096 6.512291 19 C 8.153581 10.291410 6.471179 1.163359 9.006874 20 C 5.575664 7.805378 2.454857 5.389449 6.798392 21 C 6.462749 8.719624 3.724415 4.831541 7.648986 22 C 7.175656 9.430188 4.867731 3.509057 8.251527 23 C 7.107235 9.311199 5.075045 2.592278 8.082031 24 C 6.308683 8.458283 4.238822 3.509268 7.277827 25 C 5.492520 7.666668 2.858267 4.832168 6.595777 26 C 3.956539 4.229987 4.394267 11.252933 4.540619 27 C 4.285103 4.257641 5.156892 11.401962 4.591681 28 C 5.349023 4.780778 6.511809 12.710870 5.401303 29 C 6.049646 5.253080 7.185871 13.809297 6.093152 30 C 5.821938 5.226267 6.663021 13.695085 6.053956 31 C 4.845275 4.734393 5.331328 12.482713 5.328043 32 H 2.100639 2.150680 6.335895 9.550240 1.081672 33 H 3.230915 2.150446 6.104119 12.182882 3.146765 34 H 3.244092 4.993175 1.871395 8.084036 4.359046 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861117 8.893529 3.349020 7.722135 8.170931 37 H 6.824869 9.042650 4.066021 5.637492 8.040838 38 H 7.996016 10.236479 5.828110 3.490161 9.043058 39 H 6.581205 8.608188 4.881061 3.490927 7.422739 40 H 5.110931 7.163568 2.511483 5.648211 6.181691 41 H 4.071566 4.329647 4.902118 10.586249 4.387286 42 H 6.986734 5.958521 8.262182 14.807141 6.900472 43 H 6.627070 5.915891 7.425732 14.613902 6.837940 44 H 3.262780 3.967376 4.052495 10.891574 4.125059 45 H 2.527669 4.201174 2.745721 9.134519 3.762864 46 H 5.591408 6.853674 2.959016 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028823 6.809967 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781258 3.914684 4.691802 18 C 6.620001 4.331808 4.226515 3.661933 4.345186 19 C 10.281979 8.883462 8.850534 8.888888 9.227830 20 C 7.321846 5.299508 5.225500 4.916065 5.463557 21 C 8.296082 6.323468 6.462055 6.129625 6.763635 22 C 9.167532 7.399502 7.522739 7.323847 7.871839 23 C 9.170476 7.597956 7.554992 7.514545 7.902723 24 C 8.299165 6.772812 6.532827 6.569519 6.830933 25 C 7.332742 5.582679 5.284206 5.209737 5.523344 26 C 3.187049 2.502835 1.520207 2.534758 3.001355 27 C 3.557960 3.558818 2.529397 3.631767 3.688094 28 C 4.185642 4.691622 3.804264 4.784177 4.697604 29 C 4.493847 5.048854 4.347037 5.135731 5.138071 30 C 4.199804 4.366738 3.844403 4.425715 4.666132 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847510 3.526871 4.801230 5.821443 34 H 4.365930 2.663780 1.921354 2.471825 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685946 5.840075 4.953261 5.697626 37 H 8.535399 6.468710 6.753632 6.299215 7.052407 38 H 9.998901 8.254145 8.482644 8.257798 8.857622 39 H 8.556023 7.242462 6.880325 7.045017 7.164375 40 H 6.799352 5.117473 4.578738 4.582175 4.735845 41 H 3.864708 3.802706 2.723001 3.875157 3.838153 42 H 5.317827 6.094004 5.431359 6.189482 6.109390 43 H 4.862907 5.049458 4.694525 5.099561 5.379518 44 H 2.727595 1.090503 2.193518 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610128 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201820 6.704984 27 C 4.868738 7.214200 6.515733 10.418635 7.308208 28 C 6.129054 8.515473 7.875036 11.750645 8.692783 29 C 6.577140 8.977076 8.523888 12.808932 9.494789 30 C 5.864822 8.201987 7.933822 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713078 32 H 6.759464 7.928159 7.032789 8.803399 7.107632 33 H 5.676760 7.563838 7.156548 11.194093 8.009230 34 H 2.412189 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889134 7.110087 6.236017 9.646335 6.839395 42 H 7.644926 10.048592 9.603846 13.824028 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359001 5.079782 4.953021 9.799767 6.063346 45 H 2.559326 3.872746 3.486411 8.044741 4.415803 46 H 2.756281 4.797669 4.168666 8.517691 5.050028 47 H 2.702896 4.532621 4.420899 9.432839 5.596719 48 H 3.435155 5.726815 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967893 8.999530 8.949005 7.849212 6.649382 27 C 8.626743 9.520297 9.268236 8.057027 6.988824 28 C 10.013040 10.904588 10.627079 9.395069 8.353975 29 C 10.780091 11.772779 11.621964 10.443722 9.319230 30 C 10.267465 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034650 10.110673 9.076478 7.823895 32 H 7.867471 8.299732 8.023359 7.273106 6.785122 33 H 9.013161 9.971214 10.031251 9.140870 8.092031 34 H 5.029538 5.920317 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383643 7.524491 6.151323 36 H 2.940050 4.261549 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173970 8.951191 8.567422 7.305158 6.340684 42 H 11.858651 12.838872 12.658545 11.460487 10.359555 43 H 11.003394 12.152336 12.248318 11.207786 9.956580 44 H 7.008910 8.164289 8.484998 7.726826 6.498053 45 H 5.334540 6.432042 6.740161 6.042628 4.862019 46 H 6.414540 7.393461 7.255447 6.089000 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798133 48 H 7.817979 8.910327 8.888745 7.764268 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506545 5.411269 6.186156 6.971276 7.045960 33 H 3.029878 3.510032 3.877422 3.859450 3.416729 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062402 4.102055 36 H 7.271801 8.289872 9.586883 10.019058 9.199673 37 H 8.272331 9.073236 10.446634 11.099618 10.462031 38 H 9.975150 10.539344 11.924630 12.764107 12.310562 39 H 8.075045 8.096453 9.378546 10.519668 10.509922 40 H 5.840155 6.067107 7.410090 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960764 4.031274 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679547 6.002376 5.433432 48 H 2.665079 3.207648 3.966905 4.283434 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362695 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986965 4.937419 0.000000 35 H 2.822266 7.099925 4.713166 3.478063 0.000000 36 H 7.829450 8.733363 8.487915 5.171036 5.219397 37 H 9.082588 8.327743 9.187040 5.558406 6.815498 38 H 10.966887 9.048675 10.807336 6.942572 8.936775 39 H 9.374136 7.326244 9.422371 4.961474 8.060636 40 H 7.073684 6.437659 7.516829 2.702916 5.604246 41 H 3.371253 5.057032 4.095689 3.176297 4.531469 42 H 3.392062 7.728206 4.621483 6.934235 6.071578 43 H 2.137780 7.850321 3.939595 6.552772 4.572900 44 H 2.797608 5.163371 2.683811 3.641946 2.564589 45 H 4.096522 4.613897 3.792837 2.552913 3.055815 46 H 4.260037 7.310675 6.159195 2.615242 3.063802 47 H 4.433248 8.530170 6.745736 3.861945 2.517265 48 H 3.079505 7.764844 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185290 8.731767 9.991250 7.242775 5.377112 42 H 11.087191 12.184140 13.834687 11.494192 9.442577 43 H 9.715105 11.114767 13.068675 11.478332 9.188118 44 H 5.965662 7.011485 8.965228 8.253491 6.074761 45 H 4.771479 5.428510 7.244076 6.627496 4.575421 46 H 5.813912 6.860716 8.424549 6.308437 3.967555 47 H 5.432655 7.011763 8.900364 7.515216 5.116886 48 H 6.732059 8.111575 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510143 0.000000 45 H 4.539571 7.164290 6.067819 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916954 6.925603 6.014276 4.911072 4.845060 48 H 3.563133 5.188299 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574343197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030270404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1611 1395. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 -0.000003037 -0.000001884 2 9 -0.000000454 -0.000001634 -0.000000933 3 9 0.000002155 0.000002613 0.000001260 4 8 0.000000623 0.000000744 0.000000269 5 7 -0.000002041 0.000000827 0.000000715 6 7 -0.000002121 0.000001375 0.000001325 7 7 -0.000002906 0.000002111 0.000001835 8 7 0.000000389 -0.000000877 -0.000000651 9 7 0.000000141 0.000001995 0.000001249 10 6 -0.000002714 0.000002289 0.000002007 11 6 -0.000002439 0.000001178 0.000001165 12 6 -0.000001484 -0.000000475 -0.000000025 13 6 0.000000230 -0.000000126 -0.000000169 14 6 0.000000743 -0.000001353 -0.000000915 15 6 0.000002318 -0.000001083 -0.000001074 16 6 0.000000327 -0.000001624 -0.000001143 17 6 -0.000000434 -0.000002491 -0.000001596 18 6 0.000000038 -0.000001406 -0.000000837 19 6 -0.000000023 0.000001513 0.000000761 20 6 0.000000046 -0.000000672 -0.000000363 21 6 -0.000000695 -0.000001015 -0.000000570 22 6 -0.000000440 -0.000000454 -0.000000183 23 6 0.000000051 0.000000722 0.000000529 24 6 0.000000772 0.000001098 0.000000688 25 6 0.000000817 0.000000370 0.000000136 26 6 0.000000451 0.000000193 0.000000039 27 6 0.000001240 0.000001254 0.000000532 28 6 0.000001378 0.000001556 0.000000849 29 6 0.000001142 0.000000859 0.000000300 30 6 0.000000499 -0.000000248 -0.000000258 31 6 0.000000062 -0.000000556 -0.000000306 32 1 -0.000002996 0.000003071 0.000002466 33 1 -0.000002288 0.000000682 0.000000871 34 1 0.000000573 0.000000388 0.000000290 35 1 0.000000337 -0.000001973 -0.000001343 36 1 -0.000000653 -0.000003149 -0.000001847 37 1 -0.000001304 -0.000001834 -0.000000966 38 1 -0.000001231 -0.000000633 -0.000000227 39 1 0.000001349 0.000001938 0.000000994 40 1 0.000001311 0.000000711 0.000000194 41 1 0.000001442 0.000001842 0.000000908 42 1 0.000001353 0.000001120 0.000000485 43 1 0.000000137 -0.000000838 -0.000000559 44 1 -0.000001848 -0.000001007 -0.000000396 45 1 -0.000001717 -0.000000583 -0.000000060 46 1 0.000002708 -0.000000443 -0.000000758 47 1 0.000002719 -0.000001963 -0.000001721 48 1 0.000002599 -0.000000977 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000042 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 80 DE= 2.68D-11 DEPred=-5.97D-12 R=-4.50D+00 Trust test=-4.50D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00298 0.00343 0.00498 0.00661 Eigenvalues --- 0.00878 0.00968 0.01517 0.01609 0.01656 Eigenvalues --- 0.01811 0.01905 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02305 0.02440 Eigenvalues --- 0.02493 0.02608 0.03055 0.03400 0.04687 Eigenvalues --- 0.04803 0.04910 0.05264 0.05504 0.05560 Eigenvalues --- 0.05636 0.06061 0.06281 0.06727 0.07236 Eigenvalues --- 0.07316 0.08472 0.08496 0.09367 0.12751 Eigenvalues --- 0.15177 0.15701 0.15781 0.15907 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16008 0.16018 Eigenvalues --- 0.16035 0.16100 0.16169 0.17012 0.18578 Eigenvalues --- 0.19259 0.20718 0.21274 0.22011 0.22181 Eigenvalues --- 0.22696 0.22969 0.23417 0.23753 0.23968 Eigenvalues --- 0.24359 0.24726 0.24955 0.24983 0.25072 Eigenvalues --- 0.25223 0.25459 0.25822 0.25969 0.27430 Eigenvalues --- 0.27928 0.29401 0.29735 0.30228 0.30563 Eigenvalues --- 0.31882 0.33636 0.34388 0.34461 0.34595 Eigenvalues --- 0.34602 0.34831 0.34890 0.34979 0.35300 Eigenvalues --- 0.35364 0.35390 0.35426 0.35431 0.35456 Eigenvalues --- 0.35659 0.35918 0.36046 0.36674 0.37174 Eigenvalues --- 0.40722 0.41430 0.42221 0.42304 0.42905 Eigenvalues --- 0.43004 0.43764 0.45377 0.46379 0.46518 Eigenvalues --- 0.46824 0.47051 0.47190 0.47345 0.47804 Eigenvalues --- 0.48188 0.48402 0.49528 0.51634 0.52290 Eigenvalues --- 0.53137 0.54213 0.54869 0.56193 0.59490 Eigenvalues --- 0.63925 0.67565 1.25856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.31608472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34837236D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 -0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10986 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28449 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.125206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995381 7.984566 6.706577 2 9 0 -2.013903 10.796817 2.824169 3 9 0 2.464227 9.475806 0.054687 4 8 0 1.049265 8.394191 4.507856 5 7 0 1.082878 11.160502 5.095209 6 7 0 2.109126 10.876174 5.923568 7 7 0 2.699874 12.491266 4.453082 8 7 0 -0.529462 7.361478 6.476716 9 7 0 3.814889 4.263586 11.912350 10 6 0 3.051014 11.701037 5.500387 11 6 0 1.453045 12.115845 4.224256 12 6 0 -0.144422 10.404213 5.144752 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387618 8.322157 4.372802 15 6 0 -1.376690 7.099888 3.447590 16 6 0 -1.519710 7.874378 5.800286 17 6 0 -2.201387 7.296843 8.062147 18 6 0 -0.888185 7.035690 7.764751 19 6 0 3.015956 4.735885 11.210892 20 6 0 0.111701 6.450422 8.664228 21 6 0 -0.089870 6.417083 10.052485 22 6 0 0.857228 5.852498 10.892014 23 6 0 2.034405 5.315555 10.349293 24 6 0 2.251680 5.350550 8.964495 25 6 0 1.294997 5.914448 8.134170 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323249 2.033710 28 6 0 1.350989 9.800108 0.739063 29 6 0 0.394719 10.599316 0.128562 30 6 0 -0.748827 10.926073 0.851648 31 6 0 -0.893628 10.448148 2.145099 32 1 0 4.024538 11.737386 5.970434 33 1 0 0.791155 12.502621 3.462586 34 1 0 0.849608 7.941600 5.352551 35 1 0 -2.242404 8.956941 4.125574 36 1 0 -2.739523 7.104595 8.979829 37 1 0 -0.985630 6.851708 10.484775 38 1 0 0.697462 5.832054 11.965099 39 1 0 3.163558 4.934040 8.548895 40 1 0 1.454355 5.936663 7.061475 41 1 0 1.972800 8.705788 2.481432 42 1 0 0.543998 10.955182 -0.885120 43 1 0 -1.529217 11.547648 0.425439 44 1 0 -0.975088 11.056992 4.874437 45 1 0 -0.276061 10.079112 6.177954 46 1 0 -0.498527 6.482905 3.651315 47 1 0 -2.273873 6.495017 3.601590 48 1 0 -1.346503 7.412865 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893378 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621832 4.241511 4.796115 0.000000 5 N 5.414358 3.857453 5.491192 2.828178 0.000000 6 N 5.918656 5.158676 6.044079 3.047588 1.349151 7 N 7.604243 5.267277 5.338015 4.417413 2.190420 8 N 2.553787 5.229361 7.394255 2.726772 4.352102 9 N 9.344813 12.619546 13.022891 8.918357 10.074956 10 C 7.199024 5.799409 5.911989 3.990908 2.080843 11 C 6.558802 3.964821 5.037618 3.754221 1.344717 12 C 4.052401 3.005695 5.794459 2.422956 1.442461 13 C 4.016647 2.878458 4.879975 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744838 3.802891 5.648843 2.946972 5.025208 16 C 1.735255 4.200256 7.172742 2.922365 4.250790 17 C 1.714922 6.302490 9.520255 4.940030 5.875115 18 C 2.541726 6.310521 8.754308 4.025743 5.293923 19 C 8.184067 11.505281 12.133926 7.885542 9.078220 20 C 3.979944 7.583906 9.423987 4.683236 5.988818 21 C 4.700435 8.667902 10.762674 5.995790 6.960600 22 C 6.075047 9.888368 11.539431 6.874195 7.863128 23 C 6.759567 10.151873 11.111766 6.676144 7.916705 24 C 6.290301 9.249899 9.820773 5.529121 7.077642 25 C 4.973003 7.936149 8.906650 4.399962 6.066413 26 C 5.254857 2.375945 3.627894 2.357729 2.957912 27 C 6.423559 3.626400 2.351194 2.647352 3.572525 28 C 7.602522 4.082106 1.346418 4.033787 4.571495 29 C 7.848565 3.620325 2.355970 4.946637 5.045401 30 C 6.926735 2.346904 3.614158 4.797022 4.627949 31 C 5.594075 1.355625 4.073139 3.684588 3.621763 32 H 7.994049 6.873603 6.522681 4.708326 3.122847 33 H 6.728607 3.344502 4.855363 4.247165 2.133505 34 H 4.076662 4.769138 5.747012 0.978883 3.237587 35 H 2.859032 2.265174 6.244495 3.361237 4.105286 36 H 2.451018 7.214651 10.599992 6.001377 6.793483 37 H 4.426878 8.677910 11.294872 6.499509 7.203600 38 H 6.776610 10.749743 12.579996 7.892958 8.702660 39 H 7.115643 9.692819 9.657550 5.724760 7.417952 40 H 4.911212 7.321521 7.914572 3.567143 5.593987 41 H 6.561618 4.514828 2.592975 2.248645 3.694512 42 H 8.887386 4.508521 2.599822 5.991507 6.008068 43 H 7.368710 2.559799 4.514153 5.767061 5.364669 44 H 4.108298 2.313099 6.128542 3.364951 2.072361 45 H 3.472933 3.844876 6.735544 2.717476 2.046572 46 H 4.221835 4.646544 5.538150 2.604292 5.144472 47 H 3.518561 4.379206 6.626856 3.933373 5.938470 48 H 4.646112 3.475038 4.927584 3.338095 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390496 0.000000 9 N 9.083031 11.161481 7.616852 0.000000 10 C 1.321603 1.358164 5.710061 9.849489 0.000000 11 C 2.203381 1.322076 5.622092 11.240243 2.086644 12 C 2.430593 3.595027 3.343743 9.959107 3.466849 13 C 3.268307 4.342523 2.936185 9.932447 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704535 6.833473 3.156237 10.327113 6.707392 16 C 4.711097 6.398087 1.304307 8.879926 5.968650 17 C 5.997138 8.001859 2.305017 7.760173 7.317599 18 C 5.207989 7.321519 1.376173 6.856095 6.512304 19 C 8.153605 10.291445 6.471178 1.163359 9.006910 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462742 8.719615 3.724412 4.831541 7.648982 22 C 7.175655 9.430188 4.867729 3.509057 8.251530 23 C 7.107258 9.311229 5.075044 2.592278 8.082064 24 C 6.308730 8.458342 4.238824 3.509268 7.277888 25 C 5.492568 7.666722 2.858269 4.832167 6.595834 26 C 3.956525 4.229984 4.394268 11.252933 4.540608 27 C 4.285082 4.257639 5.156894 11.401962 4.591664 28 C 5.348998 4.780769 6.511810 12.710869 5.401279 29 C 6.049623 5.253065 7.185872 13.809297 6.093127 30 C 5.821921 5.226250 6.663021 13.695085 6.053935 31 C 4.845262 4.734382 5.331327 12.482713 5.328028 32 H 2.100639 2.150680 6.335914 9.550288 1.081672 33 H 3.230915 2.150446 6.104127 12.182905 3.146765 34 H 3.244098 4.993195 1.871396 8.084035 4.359060 35 H 5.084491 6.084803 3.317762 10.924846 6.118860 36 H 6.861118 8.893521 3.349020 7.722132 8.170932 37 H 6.824841 9.042615 4.066016 5.637493 8.040809 38 H 7.996002 10.236463 5.828106 3.490161 9.043045 39 H 6.581271 8.608273 4.881063 3.490926 7.422824 40 H 5.111001 7.163648 2.511487 5.648211 6.181773 41 H 4.071544 4.329652 4.902120 10.586249 4.387272 42 H 6.986709 5.958503 8.262183 14.807141 6.900444 43 H 6.627054 5.915871 7.425731 14.613902 6.837919 44 H 3.262782 3.967371 4.052493 10.891577 4.125059 45 H 2.527675 4.201174 2.745725 9.134522 3.762867 46 H 5.591405 6.853686 2.959010 9.579960 6.576261 47 H 6.617915 7.836977 3.472762 10.541396 7.685212 48 H 6.028814 6.809968 4.157432 11.270746 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953169 2.505720 1.501887 2.481021 17 C 7.162895 4.732657 4.781254 3.914684 4.691807 18 C 6.620003 4.331804 4.226512 3.661932 4.345185 19 C 10.282003 8.883467 8.850534 8.888885 9.227822 20 C 7.321857 5.299507 5.225499 4.916064 5.463554 21 C 8.296067 6.323450 6.462043 6.129621 6.763636 22 C 9.167525 7.399489 7.522729 7.323843 7.871837 23 C 9.170497 7.597959 7.554992 7.514543 7.902716 24 C 8.299211 6.772831 6.532837 6.569519 6.830922 25 C 7.332785 5.582700 5.284217 5.209739 5.523334 26 C 3.187053 2.502833 1.520207 2.534758 3.001357 27 C 3.557968 3.558815 2.529397 3.631769 3.688099 28 C 4.185644 4.691619 3.804264 4.784179 4.697610 29 C 4.493842 5.048851 4.347037 5.135732 5.138076 30 C 4.199795 4.366736 3.844403 4.425716 4.666135 31 C 3.551194 3.092112 2.557070 3.118737 3.625007 32 H 3.131285 4.454136 5.157495 6.596033 7.552774 33 H 1.080664 2.847509 3.526882 4.801232 5.821452 34 H 4.365949 2.663783 1.921354 2.471824 3.048567 35 H 4.862587 2.744968 2.170136 1.093037 2.158187 36 H 8.081197 5.685934 5.840071 4.953262 5.697632 37 H 8.535360 6.468676 6.753611 6.299208 7.052410 38 H 9.998879 8.254122 8.482629 8.257793 8.857622 39 H 8.556090 7.242493 6.880343 7.045019 7.164361 40 H 6.799419 5.117510 4.578761 4.582178 4.735829 41 H 3.864722 3.802703 2.723001 3.875160 3.838158 42 H 5.317822 6.094001 5.431359 6.189484 6.109396 43 H 4.862894 5.049457 4.694525 5.099561 5.379520 44 H 2.727588 1.090503 2.193517 2.810896 4.225618 45 H 3.309838 1.091113 2.181691 2.753366 4.188323 46 H 5.988899 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172246 1.092942 48 H 5.768961 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610126 5.692741 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716921 3.032149 2.500742 3.716785 1.403211 22 C 5.971895 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428919 2.797170 24 C 5.532207 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715526 10.201820 6.704983 27 C 4.868740 7.214199 6.515732 10.418635 7.308208 28 C 6.129056 8.515472 7.875036 11.750645 8.692783 29 C 6.577140 8.977074 8.523887 12.808932 9.494788 30 C 5.864820 8.201984 7.933819 12.641438 9.044798 31 C 4.514051 6.830257 6.574601 11.406287 7.713076 32 H 6.759473 7.928167 7.032806 8.803445 7.107659 33 H 5.676758 7.563822 7.156546 11.194113 8.009236 34 H 2.412189 4.131125 3.107942 7.020671 3.706119 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824472 2.746878 2.727980 4.584390 2.163228 38 H 6.862351 5.077595 4.648219 2.673168 3.408994 39 H 6.175228 5.882381 4.631245 2.673440 3.409772 40 H 3.767015 4.026895 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646335 6.839396 42 H 7.644926 10.048591 9.603845 13.824028 10.567393 43 H 6.510145 8.765869 8.639108 13.541961 9.826086 44 H 3.358994 5.079766 4.953012 9.799769 6.063342 45 H 2.559326 3.872736 3.486407 8.044744 4.415802 46 H 2.756281 4.797673 4.168664 8.517680 5.050023 47 H 2.702898 4.532631 4.420901 9.432832 5.596718 48 H 3.435155 5.726819 5.396808 10.189065 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967882 8.999521 8.949005 7.849222 6.649393 27 C 8.626732 9.520288 9.268236 8.057038 6.988836 28 C 10.013029 10.904579 10.627078 9.395080 8.353987 29 C 10.780080 11.772769 11.621964 10.443732 9.319240 30 C 10.267454 11.363517 11.376711 10.291151 9.073518 31 C 8.911916 10.034641 10.110672 9.076487 7.823905 32 H 7.867472 8.299742 8.023400 7.273176 6.785186 33 H 9.013143 9.971204 10.031268 9.140911 8.092069 34 H 5.029527 5.920308 5.767780 4.661060 3.470608 35 H 6.797981 8.064118 8.383643 7.524493 6.151326 36 H 2.940055 4.261551 5.278871 5.290464 4.290564 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877715 3.395877 2.144933 1.084695 41 H 8.173960 8.951182 8.567422 7.305169 6.340698 42 H 11.858640 12.838863 12.658545 11.460497 10.359566 43 H 11.003382 12.152327 12.248317 11.207795 9.956589 44 H 7.008890 8.164274 8.484998 7.726841 6.498069 45 H 5.334520 6.432027 6.740163 6.042646 4.862040 46 H 6.414539 7.393457 7.255437 6.088986 4.861673 47 H 6.811019 7.960333 8.092212 7.109936 5.798118 48 H 7.817978 8.910324 8.888737 7.764257 6.488116 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506531 5.411246 6.186125 6.971245 7.045936 33 H 3.029892 3.510056 3.877444 3.859462 3.416731 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102053 36 H 7.271797 8.289871 9.586882 10.019056 9.199668 37 H 8.272311 9.073216 10.446614 11.099597 10.462010 38 H 9.975135 10.539329 11.924614 12.764092 12.310547 39 H 8.075063 8.096473 9.378566 10.519687 10.509939 40 H 5.840177 6.067132 7.410114 8.421902 8.264997 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330018 3.685460 4.785996 5.491130 5.257616 47 H 4.009170 4.748934 5.679552 6.002380 5.433434 48 H 2.665080 3.207652 3.966910 4.283439 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986978 4.937439 0.000000 35 H 2.822264 7.099925 4.713160 3.478064 0.000000 36 H 7.829445 8.733369 8.487895 5.171033 5.219398 37 H 9.082567 8.327719 9.186997 5.558388 6.815491 38 H 10.966872 9.048668 10.807311 6.942558 8.936771 39 H 9.374153 7.326340 9.422434 4.961491 8.060641 40 H 7.073703 6.437748 7.516890 2.702945 5.604250 41 H 3.371253 5.057011 4.095717 3.176298 4.531470 42 H 3.392062 7.728171 4.621494 6.934236 6.071578 43 H 2.137780 7.850297 3.939589 6.552772 4.572898 44 H 2.797608 5.163371 2.683801 3.641946 2.564585 45 H 4.096522 4.613902 3.792832 2.552915 3.055820 46 H 4.260040 7.310677 6.159211 2.615237 3.063802 47 H 4.433247 8.530172 6.745741 3.861943 2.517264 48 H 3.079507 7.764836 5.621640 3.716987 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726950 2.462489 0.000000 39 H 6.304235 4.963954 4.307959 0.000000 40 H 4.757390 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731748 9.991235 7.242796 5.377140 42 H 11.087189 12.184120 13.834671 11.494211 9.442598 43 H 9.715100 11.114746 13.068659 11.478348 9.188135 44 H 5.965645 7.011448 8.965204 8.253519 6.074791 45 H 4.771467 5.428474 7.244052 6.627526 4.575459 46 H 5.813917 6.860718 8.424547 6.308418 3.967533 47 H 5.432667 7.011778 8.900372 7.515194 5.116859 48 H 6.732065 8.111576 9.907310 8.017838 5.634444 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523818 6.455027 6.092637 4.758719 4.400693 47 H 4.916960 6.925607 6.014277 4.911068 4.845063 48 H 3.563136 5.188305 4.586001 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574792324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030719365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000014 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1394 610. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000292 -0.000002995 -0.000001845 2 9 -0.000000497 -0.000001593 -0.000000956 3 9 0.000002159 0.000002592 0.000001264 4 8 0.000000672 0.000000741 0.000000374 5 7 -0.000002062 0.000000717 0.000000892 6 7 -0.000002308 0.000001492 0.000001272 7 7 -0.000002719 0.000002227 0.000001868 8 7 0.000000356 -0.000000838 -0.000000681 9 7 0.000000125 0.000002004 0.000001239 10 6 -0.000002734 0.000002263 0.000001932 11 6 -0.000002462 0.000000976 0.000001129 12 6 -0.000001363 -0.000000320 -0.000000000 13 6 -0.000000006 -0.000000146 -0.000000152 14 6 0.000000804 -0.000001241 -0.000000986 15 6 0.000002261 -0.000001164 -0.000001138 16 6 0.000000506 -0.000001739 -0.000001044 17 6 -0.000000334 -0.000002554 -0.000001566 18 6 0.000000063 -0.000001393 -0.000000868 19 6 0.000000168 0.000001402 0.000000944 20 6 0.000000017 -0.000000646 -0.000000497 21 6 -0.000000700 -0.000001063 -0.000000538 22 6 -0.000000741 -0.000000333 -0.000000105 23 6 0.000000128 0.000000696 0.000000430 24 6 0.000000795 0.000001129 0.000000532 25 6 0.000000752 0.000000461 0.000000129 26 6 0.000000537 0.000000130 0.000000015 27 6 0.000001154 0.000001228 0.000000632 28 6 0.000001389 0.000001599 0.000000755 29 6 0.000001151 0.000000831 0.000000319 30 6 0.000000429 -0.000000243 -0.000000182 31 6 0.000000148 -0.000000537 -0.000000402 32 1 -0.000002994 0.000003068 0.000002473 33 1 -0.000002300 0.000000717 0.000000816 34 1 0.000000567 0.000000457 0.000000182 35 1 0.000000355 -0.000001994 -0.000001317 36 1 -0.000000723 -0.000003123 -0.000001875 37 1 -0.000001291 -0.000001893 -0.000000950 38 1 -0.000001234 -0.000000668 -0.000000192 39 1 0.000001397 0.000001958 0.000000990 40 1 0.000001350 0.000000716 0.000000240 41 1 0.000001458 0.000001831 0.000000911 42 1 0.000001358 0.000001118 0.000000475 43 1 0.000000149 -0.000000837 -0.000000558 44 1 -0.000001842 -0.000001032 -0.000000303 45 1 -0.000001697 -0.000000640 -0.000000127 46 1 0.000002720 -0.000000438 -0.000000748 47 1 0.000002733 -0.000001942 -0.000001709 48 1 0.000002597 -0.000000980 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000030 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 81 DE= -2.86D-11 DEPred=-1.13D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00227 0.00287 0.00325 0.00451 0.00733 Eigenvalues --- 0.00871 0.00963 0.01517 0.01605 0.01656 Eigenvalues --- 0.01811 0.01905 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02305 0.02442 Eigenvalues --- 0.02492 0.02589 0.03056 0.03401 0.04685 Eigenvalues --- 0.04802 0.04899 0.05266 0.05516 0.05568 Eigenvalues --- 0.05636 0.06067 0.06248 0.06746 0.07279 Eigenvalues --- 0.07333 0.08462 0.08507 0.09370 0.12772 Eigenvalues --- 0.15306 0.15714 0.15797 0.15916 0.15988 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16037 0.16096 0.16190 0.17084 0.18598 Eigenvalues --- 0.19311 0.20676 0.21288 0.22013 0.22144 Eigenvalues --- 0.22637 0.22970 0.23434 0.23749 0.23981 Eigenvalues --- 0.24362 0.24730 0.24950 0.24981 0.25073 Eigenvalues --- 0.25224 0.25449 0.25819 0.25977 0.27488 Eigenvalues --- 0.28030 0.29410 0.29739 0.30225 0.30578 Eigenvalues --- 0.31901 0.33629 0.34391 0.34460 0.34597 Eigenvalues --- 0.34603 0.34833 0.34895 0.34984 0.35300 Eigenvalues --- 0.35364 0.35390 0.35421 0.35431 0.35457 Eigenvalues --- 0.35659 0.35918 0.36048 0.36678 0.37185 Eigenvalues --- 0.40887 0.41438 0.42285 0.42326 0.42905 Eigenvalues --- 0.42999 0.43811 0.45379 0.46317 0.46542 Eigenvalues --- 0.46819 0.47013 0.47197 0.47382 0.47806 Eigenvalues --- 0.48191 0.48494 0.49514 0.51664 0.52331 Eigenvalues --- 0.53176 0.54220 0.54788 0.56188 0.59491 Eigenvalues --- 0.64065 0.67614 1.25862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.05491135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26574598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.626264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706575 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464213 9.475791 0.054677 4 8 0 1.049262 8.394193 4.507853 5 7 0 1.082886 11.160497 5.095212 6 7 0 2.109123 10.876169 5.923585 7 7 0 2.699901 12.491239 4.453086 8 7 0 -0.529462 7.361485 6.476717 9 7 0 3.814897 4.263606 11.912353 10 6 0 3.051023 11.701018 5.500404 11 6 0 1.453071 12.115826 4.224252 12 6 0 -0.144420 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322163 4.372803 15 6 0 -1.376699 7.099895 3.447589 16 6 0 -1.519712 7.874381 5.800286 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089885 6.417056 10.052482 22 6 0 0.857215 5.852474 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251700 5.350591 8.964499 25 6 0 1.295014 5.914484 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323244 2.033705 28 6 0 1.350979 9.800100 0.739056 29 6 0 0.394710 10.599311 0.128557 30 6 0 -0.748832 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737364 5.970461 33 1 0 0.791192 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242407 8.956950 4.125578 36 1 0 -2.739529 7.104579 8.979823 37 1 0 -0.985659 6.851652 10.484770 38 1 0 0.697436 5.832007 11.965094 39 1 0 3.163591 4.934108 8.548902 40 1 0 1.454385 5.936721 7.061481 41 1 0 1.972790 8.705779 2.481424 42 1 0 0.543987 10.955175 -0.885126 43 1 0 -1.529220 11.547653 0.425439 44 1 0 -0.975082 11.057001 4.874437 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498536 6.482911 3.651310 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414368 3.857458 5.491201 2.828172 0.000000 6 N 5.918657 5.158682 6.044107 3.047591 1.349150 7 N 7.604254 5.267289 5.338022 4.417397 2.190420 8 N 2.553787 5.229363 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022891 8.918358 10.074939 10 C 7.199027 5.799418 5.912015 3.990902 2.080843 11 C 6.558816 3.964831 5.037613 3.754204 1.344717 12 C 4.052413 3.005695 5.794462 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744831 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200260 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940033 5.875122 18 C 2.541727 6.310525 8.754307 4.025744 5.293921 19 C 8.184068 11.505281 12.133926 7.885542 9.078203 20 C 3.979944 7.583909 9.423986 4.683237 5.988811 21 C 4.700435 8.667913 10.762684 5.995802 6.960614 22 C 6.075046 9.888377 11.539440 6.874205 7.863136 23 C 6.759568 10.151874 11.111766 6.676144 7.916691 24 C 6.290302 9.249891 9.820762 5.529111 7.077606 25 C 4.973005 7.936141 8.906638 4.399949 6.066377 26 C 5.254861 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647351 3.572532 28 C 7.602523 4.082106 1.346418 4.033786 4.571504 29 C 7.848566 3.620325 2.355970 4.946636 5.045412 30 C 6.926739 2.346904 3.614158 4.797021 4.627958 31 C 5.594081 1.355625 4.073139 3.684588 3.621771 32 H 7.994048 6.873613 6.522717 4.708323 3.122847 33 H 6.728628 3.344513 4.855338 4.247143 2.133505 34 H 4.076664 4.769138 5.747011 0.978883 3.237578 35 H 2.859032 2.265177 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001380 6.793491 37 H 4.426876 8.677930 11.294890 6.499529 7.203634 38 H 6.776609 10.749757 12.580011 7.892973 8.702680 39 H 7.115645 9.692805 9.657530 5.724741 7.417899 40 H 4.911216 7.321506 7.914548 3.567115 5.593930 41 H 6.561617 4.514828 2.592975 2.248644 3.694517 42 H 8.887387 4.508521 2.599822 5.991507 6.008080 43 H 7.368715 2.559799 4.514153 5.767060 5.364678 44 H 4.108316 2.313100 6.128544 3.364951 2.072362 45 H 3.472943 3.844874 6.735548 2.717477 2.046571 46 H 4.221829 4.646544 5.538139 2.604293 5.144469 47 H 3.518549 4.379209 6.626848 3.933374 5.938469 48 H 4.646105 3.475039 4.927578 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429571 6.390481 0.000000 9 N 9.083006 11.161444 7.616853 0.000000 10 C 1.321603 1.358164 5.710045 9.849452 0.000000 11 C 2.203381 1.322076 5.622082 11.240217 2.086644 12 C 2.430592 3.595027 3.343742 9.959102 3.466848 13 C 3.268312 4.342519 2.936185 9.932447 4.233659 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833468 3.156241 10.327121 6.707392 16 C 4.711091 6.398082 1.304306 8.879927 5.968643 17 C 5.997134 8.001863 2.305017 7.760174 7.317596 18 C 5.207979 7.321510 1.376174 6.856096 6.512291 19 C 8.153581 10.291410 6.471179 1.163359 9.006874 20 C 5.575665 7.805379 2.454857 5.389448 6.798392 21 C 6.462749 8.719624 3.724415 4.831541 7.648986 22 C 7.175656 9.430188 4.867731 3.509057 8.251527 23 C 7.107235 9.311199 5.075045 2.592278 8.082032 24 C 6.308684 8.458285 4.238822 3.509268 7.277829 25 C 5.492522 7.666669 2.858267 4.832168 6.595778 26 C 3.956539 4.229987 4.394267 11.252933 4.540619 27 C 4.285103 4.257641 5.156892 11.401962 4.591681 28 C 5.349023 4.780778 6.511809 12.710870 5.401302 29 C 6.049645 5.253080 7.185871 13.809297 6.093151 30 C 5.821938 5.226267 6.663021 13.695085 6.053956 31 C 4.845275 4.734393 5.331328 12.482713 5.328043 32 H 2.100639 2.150681 6.335896 9.550241 1.081672 33 H 3.230915 2.150446 6.104119 12.182882 3.146765 34 H 3.244092 4.993175 1.871395 8.084036 4.359047 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861116 8.893528 3.349020 7.722134 8.170931 37 H 6.824868 9.042649 4.066021 5.637492 8.040837 38 H 7.996015 10.236478 5.828109 3.490161 9.043057 39 H 6.581207 8.608191 4.881061 3.490927 7.422741 40 H 5.110933 7.163570 2.511483 5.648211 6.181694 41 H 4.071566 4.329648 4.902118 10.586249 4.387286 42 H 6.986733 5.958521 8.262182 14.807141 6.900471 43 H 6.627069 5.915891 7.425732 14.613902 6.837939 44 H 3.262780 3.967376 4.052495 10.891573 4.125059 45 H 2.527669 4.201174 2.745721 9.134518 3.762863 46 H 5.591408 6.853675 2.959015 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028823 6.809967 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162904 4.732667 4.781258 3.914684 4.691802 18 C 6.620001 4.331808 4.226514 3.661933 4.345186 19 C 10.281979 8.883462 8.850534 8.888887 9.227830 20 C 7.321847 5.299508 5.225500 4.916065 5.463557 21 C 8.296081 6.323468 6.462054 6.129625 6.763635 22 C 9.167532 7.399502 7.522739 7.323847 7.871839 23 C 9.170477 7.597956 7.554992 7.514544 7.902723 24 C 8.299166 6.772813 6.532827 6.569519 6.830933 25 C 7.332743 5.582680 5.284206 5.209738 5.523344 26 C 3.187049 2.502835 1.520207 2.534758 3.001355 27 C 3.557960 3.558818 2.529397 3.631767 3.688094 28 C 4.185642 4.691622 3.804264 4.784177 4.697604 29 C 4.493847 5.048854 4.347037 5.135731 5.138071 30 C 4.199803 4.366738 3.844403 4.425715 4.666133 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847510 3.526871 4.801230 5.821443 34 H 4.365931 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685946 5.840075 4.953261 5.697626 37 H 8.535398 6.468709 6.753631 6.299215 7.052407 38 H 9.998900 8.254144 8.482643 8.257798 8.857622 39 H 8.556025 7.242463 6.880326 7.045017 7.164375 40 H 6.799354 5.117474 4.578739 4.582175 4.735845 41 H 3.864709 3.802706 2.723001 3.875157 3.838153 42 H 5.317827 6.094004 5.431359 6.189482 6.109390 43 H 4.862906 5.049459 4.694525 5.099561 5.379518 44 H 2.727595 1.090503 2.193518 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201820 6.704984 27 C 4.868738 7.214200 6.515733 10.418635 7.308208 28 C 6.129054 8.515473 7.875036 11.750646 8.692783 29 C 6.577140 8.977076 8.523888 12.808932 9.494789 30 C 5.864822 8.201987 7.933822 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406287 7.713078 32 H 6.759464 7.928159 7.032789 8.803400 7.107633 33 H 5.676760 7.563837 7.156547 11.194093 8.009230 34 H 2.412189 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889134 7.110087 6.236017 9.646335 6.839395 42 H 7.644926 10.048592 9.603846 13.824028 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359001 5.079780 4.953020 9.799766 6.063345 45 H 2.559325 3.872745 3.486411 8.044740 4.415803 46 H 2.756281 4.797669 4.168666 8.517691 5.050028 47 H 2.702896 4.532622 4.420899 9.432839 5.596719 48 H 3.435155 5.726815 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967893 8.999530 8.949005 7.849212 6.649382 27 C 8.626743 9.520297 9.268236 8.057027 6.988824 28 C 10.013040 10.904588 10.627079 9.395070 8.353975 29 C 10.780091 11.772778 11.621964 10.443723 9.319230 30 C 10.267465 11.363527 11.376712 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823896 32 H 7.867470 8.299732 8.023360 7.273108 6.785124 33 H 9.013161 9.971214 10.031251 9.140871 8.092032 34 H 5.029538 5.920317 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383643 7.524491 6.151324 36 H 2.940050 4.261549 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173970 8.951191 8.567422 7.305158 6.340685 42 H 11.858651 12.838872 12.658545 11.460487 10.359555 43 H 11.003394 12.152336 12.248318 11.207787 9.956580 44 H 7.008909 8.164288 8.484997 7.726826 6.498053 45 H 5.334539 6.432041 6.740160 6.042628 4.862019 46 H 6.414540 7.393461 7.255447 6.089000 4.861687 47 H 6.811012 7.960330 8.092218 7.109950 5.798133 48 H 7.817979 8.910327 8.888745 7.764268 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506545 5.411269 6.186156 6.971275 7.045960 33 H 3.029878 3.510032 3.877422 3.859450 3.416728 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062402 4.102055 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272331 9.073235 10.446633 11.099617 10.462030 38 H 9.975150 10.539344 11.924630 12.764107 12.310562 39 H 8.075046 8.096453 9.378547 10.519669 10.509923 40 H 5.840155 6.067108 7.410091 8.421882 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977914 4.908332 4.960764 4.031274 45 H 3.453177 4.465035 5.683899 6.108660 5.413908 46 H 3.330014 3.685452 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679547 6.002376 5.433432 48 H 2.665079 3.207648 3.966905 4.283434 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362695 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986966 4.937419 0.000000 35 H 2.822266 7.099925 4.713166 3.478063 0.000000 36 H 7.829450 8.733362 8.487914 5.171036 5.219397 37 H 9.082588 8.327742 9.187039 5.558406 6.815497 38 H 10.966886 9.048674 10.807335 6.942571 8.936775 39 H 9.374137 7.326247 9.422373 4.961475 8.060637 40 H 7.073684 6.437662 7.516831 2.702917 5.604246 41 H 3.371253 5.057032 4.095689 3.176297 4.531469 42 H 3.392062 7.728205 4.621483 6.934235 6.071578 43 H 2.137780 7.850320 3.939595 6.552772 4.572900 44 H 2.797609 5.163371 2.683812 3.641946 2.564589 45 H 4.096522 4.613896 3.792837 2.552913 3.055815 46 H 4.260038 7.310676 6.159195 2.615242 3.063802 47 H 4.433248 8.530170 6.745736 3.861945 2.517265 48 H 3.079505 7.764844 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185290 8.731766 9.991250 7.242776 5.377113 42 H 11.087191 12.184140 13.834687 11.494193 9.442578 43 H 9.715104 11.114766 13.068674 11.478333 9.188118 44 H 5.965661 7.011484 8.965227 8.253492 6.074762 45 H 4.771479 5.428509 7.244075 6.627496 4.575422 46 H 5.813912 6.860716 8.424549 6.308437 3.967555 47 H 5.432656 7.011763 8.900364 7.515215 5.116885 48 H 6.732059 8.111575 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957391 4.510143 0.000000 45 H 4.539571 7.164290 6.067819 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916954 6.925603 6.014277 4.911072 4.845060 48 H 3.563133 5.188299 4.585998 4.420078 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574490906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030418110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000014 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3027 2457. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 -0.000003050 -0.000001875 2 9 -0.000000451 -0.000001637 -0.000000929 3 9 0.000002150 0.000002614 0.000001263 4 8 0.000000650 0.000000741 0.000000252 5 7 -0.000002178 0.000000855 0.000000638 6 7 -0.000001989 0.000001337 0.000001428 7 7 -0.000002982 0.000002033 0.000001864 8 7 0.000000413 -0.000000886 -0.000000656 9 7 0.000000060 0.000002042 0.000001176 10 6 -0.000002707 0.000002358 0.000001946 11 6 -0.000002283 0.000001265 0.000001161 12 6 -0.000001538 -0.000000552 -0.000000044 13 6 0.000000237 -0.000000127 -0.000000159 14 6 0.000000743 -0.000001360 -0.000000902 15 6 0.000002322 -0.000001073 -0.000001061 16 6 0.000000269 -0.000001598 -0.000001183 17 6 -0.000000427 -0.000002487 -0.000001619 18 6 0.000000011 -0.000001423 -0.000000751 19 6 0.000000350 0.000001294 0.000001088 20 6 0.000000047 -0.000000673 -0.000000344 21 6 -0.000000708 -0.000000995 -0.000000658 22 6 -0.000000634 -0.000000361 -0.000000122 23 6 -0.000000097 0.000000805 0.000000420 24 6 0.000000794 0.000001110 0.000000456 25 6 0.000000748 0.000000400 0.000000139 26 6 0.000000444 0.000000196 0.000000055 27 6 0.000001283 0.000001248 0.000000499 28 6 0.000001357 0.000001564 0.000000857 29 6 0.000001151 0.000000852 0.000000303 30 6 0.000000522 -0.000000252 -0.000000278 31 6 0.000000018 -0.000000527 -0.000000307 32 1 -0.000003022 0.000003065 0.000002460 33 1 -0.000002295 0.000000670 0.000000881 34 1 0.000000573 0.000000376 0.000000312 35 1 0.000000331 -0.000001966 -0.000001345 36 1 -0.000000637 -0.000003147 -0.000001862 37 1 -0.000001282 -0.000001843 -0.000000962 38 1 -0.000001205 -0.000000648 -0.000000186 39 1 0.000001391 0.000001913 0.000001010 40 1 0.000001322 0.000000706 0.000000201 41 1 0.000001440 0.000001841 0.000000912 42 1 0.000001350 0.000001118 0.000000493 43 1 0.000000135 -0.000000840 -0.000000556 44 1 -0.000001858 -0.000000990 -0.000000414 45 1 -0.000001715 -0.000000585 -0.000000035 46 1 0.000002709 -0.000000444 -0.000000759 47 1 0.000002718 -0.000001964 -0.000001722 48 1 0.000002600 -0.000000975 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000049 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 82 DE= 1.82D-12 DEPred=-8.63D-12 R=-2.11D-01 Trust test=-2.11D-01 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00235 0.00298 0.00346 0.00507 0.00651 Eigenvalues --- 0.00878 0.00969 0.01520 0.01612 0.01656 Eigenvalues --- 0.01811 0.01905 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02308 0.02441 Eigenvalues --- 0.02493 0.02612 0.03055 0.03402 0.04688 Eigenvalues --- 0.04805 0.04913 0.05264 0.05505 0.05561 Eigenvalues --- 0.05636 0.06061 0.06295 0.06725 0.07233 Eigenvalues --- 0.07317 0.08467 0.08497 0.09368 0.12753 Eigenvalues --- 0.15182 0.15682 0.15785 0.15908 0.15989 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16035 0.16101 0.16173 0.17015 0.18579 Eigenvalues --- 0.19262 0.20728 0.21272 0.22011 0.22185 Eigenvalues --- 0.22708 0.22971 0.23417 0.23752 0.23968 Eigenvalues --- 0.24365 0.24729 0.24954 0.24981 0.25075 Eigenvalues --- 0.25233 0.25465 0.25822 0.25973 0.27471 Eigenvalues --- 0.27915 0.29400 0.29738 0.30229 0.30561 Eigenvalues --- 0.31888 0.33644 0.34391 0.34463 0.34598 Eigenvalues --- 0.34609 0.34831 0.34892 0.34978 0.35299 Eigenvalues --- 0.35364 0.35389 0.35417 0.35432 0.35456 Eigenvalues --- 0.35659 0.35919 0.36044 0.36682 0.37171 Eigenvalues --- 0.41033 0.41437 0.42186 0.42308 0.42853 Eigenvalues --- 0.43066 0.43767 0.45378 0.46243 0.46516 Eigenvalues --- 0.46824 0.46981 0.47189 0.47341 0.47809 Eigenvalues --- 0.48189 0.48419 0.49514 0.51556 0.52278 Eigenvalues --- 0.53171 0.54219 0.54925 0.56206 0.59458 Eigenvalues --- 0.63884 0.67548 1.25896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.11141810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34744050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.280307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995380 7.984568 6.706577 2 9 0 -2.013903 10.796816 2.824168 3 9 0 2.464228 9.475807 0.054688 4 8 0 1.049266 8.394191 4.507856 5 7 0 1.082877 11.160503 5.095209 6 7 0 2.109126 10.876176 5.923568 7 7 0 2.699872 12.491269 4.453081 8 7 0 -0.529462 7.361477 6.476716 9 7 0 3.814888 4.263583 11.912349 10 6 0 3.051013 11.701039 5.500386 11 6 0 1.453043 12.115846 4.224255 12 6 0 -0.144422 10.404213 5.144752 13 6 0 -0.083990 9.167698 4.205086 14 6 0 -1.387618 8.322157 4.372802 15 6 0 -1.376689 7.099887 3.447590 16 6 0 -1.519710 7.874378 5.800286 17 6 0 -2.201387 7.296844 8.062147 18 6 0 -0.888185 7.035690 7.764751 19 6 0 3.015955 4.735883 11.210892 20 6 0 0.111701 6.450421 8.664228 21 6 0 -0.089869 6.417085 10.052485 22 6 0 0.857229 5.852499 10.892014 23 6 0 2.034405 5.315554 10.349293 24 6 0 2.251678 5.350547 8.964494 25 6 0 1.294996 5.914445 8.134170 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323249 2.033710 28 6 0 1.350990 9.800109 0.739064 29 6 0 0.394719 10.599316 0.128563 30 6 0 -0.748827 10.926073 0.851648 31 6 0 -0.893628 10.448148 2.145099 32 1 0 4.024536 11.737390 5.970433 33 1 0 0.791153 12.502622 3.462586 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242403 8.956941 4.125574 36 1 0 -2.739522 7.104597 8.979830 37 1 0 -0.985627 6.851712 10.484775 38 1 0 0.697464 5.832057 11.965099 39 1 0 3.163555 4.934034 8.548894 40 1 0 1.454352 5.936659 7.061475 41 1 0 1.972801 8.705788 2.481432 42 1 0 0.543999 10.955182 -0.885120 43 1 0 -1.529217 11.547648 0.425439 44 1 0 -0.975089 11.056991 4.874438 45 1 0 -0.276061 10.079112 6.177955 46 1 0 -0.498526 6.482905 3.651316 47 1 0 -2.273872 6.495017 3.601590 48 1 0 -1.346502 7.412864 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893377 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621831 4.241511 4.796115 0.000000 5 N 5.414357 3.857452 5.491191 2.828179 0.000000 6 N 5.918656 5.158676 6.044078 3.047588 1.349151 7 N 7.604242 5.267276 5.338014 4.417414 2.190420 8 N 2.553787 5.229361 7.394256 2.726772 4.352102 9 N 9.344813 12.619547 13.022891 8.918358 10.074959 10 C 7.199023 5.799408 5.911988 3.990909 2.080843 11 C 6.558800 3.964820 5.037618 3.754222 1.344717 12 C 4.052400 3.005695 5.794458 2.422956 1.442461 13 C 4.016646 2.878458 4.879975 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744839 3.802891 5.648843 2.946972 5.025208 16 C 1.735255 4.200256 7.172742 2.922365 4.250790 17 C 1.714922 6.302490 9.520255 4.940030 5.875115 18 C 2.541726 6.310520 8.754308 4.025743 5.293923 19 C 8.184067 11.505282 12.133926 7.885542 9.078222 20 C 3.979944 7.583906 9.423987 4.683236 5.988819 21 C 4.700435 8.667901 10.762674 5.995789 6.960599 22 C 6.075047 9.888367 11.539430 6.874194 7.863128 23 C 6.759567 10.151874 11.111767 6.676144 7.916707 24 C 6.290300 9.249899 9.820774 5.529122 7.077645 25 C 4.973002 7.936150 8.906651 4.399963 6.066416 26 C 5.254857 2.375945 3.627894 2.357729 2.957912 27 C 6.423559 3.626401 2.351194 2.647352 3.572525 28 C 7.602522 4.082106 1.346418 4.033787 4.571494 29 C 7.848564 3.620325 2.355970 4.946637 5.045400 30 C 6.926735 2.346904 3.614158 4.797022 4.627948 31 C 5.594075 1.355625 4.073139 3.684588 3.621763 32 H 7.994048 6.873602 6.522680 4.708327 3.122847 33 H 6.728605 3.344501 4.855364 4.247166 2.133505 34 H 4.076661 4.769138 5.747012 0.978883 3.237588 35 H 2.859032 2.265173 6.244495 3.361237 4.105286 36 H 2.451018 7.214650 10.599992 6.001376 6.793482 37 H 4.426878 8.677908 11.294870 6.499507 7.203598 38 H 6.776610 10.749742 12.579995 7.892957 8.702659 39 H 7.115643 9.692820 9.657552 5.724762 7.417957 40 H 4.911212 7.321522 7.914574 3.567146 5.593992 41 H 6.561618 4.514828 2.592975 2.248645 3.694512 42 H 8.887386 4.508521 2.599822 5.991508 6.008068 43 H 7.368709 2.559799 4.514153 5.767061 5.364668 44 H 4.108296 2.313099 6.128542 3.364951 2.072361 45 H 3.472932 3.844877 6.735544 2.717476 2.046572 46 H 4.221836 4.646544 5.538150 2.604292 5.144472 47 H 3.518562 4.379206 6.626856 3.933373 5.938470 48 H 4.646113 3.475039 4.927584 3.338095 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429585 6.390497 0.000000 9 N 9.083034 11.161485 7.616852 0.000000 10 C 1.321603 1.358164 5.710063 9.849494 0.000000 11 C 2.203381 1.322076 5.622093 11.240246 2.086644 12 C 2.430593 3.595027 3.343744 9.959108 3.466849 13 C 3.268308 4.342523 2.936185 9.932447 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704536 6.833473 3.156236 10.327112 6.707393 16 C 4.711098 6.398087 1.304307 8.879926 5.968651 17 C 5.997138 8.001859 2.305017 7.760174 7.317599 18 C 5.207990 7.321519 1.376173 6.856095 6.512305 19 C 8.153609 10.291449 6.471178 1.163359 9.006914 20 C 5.575682 7.805397 2.454857 5.389448 6.798415 21 C 6.462742 8.719615 3.724412 4.831542 7.648982 22 C 7.175656 9.430188 4.867729 3.509057 8.251531 23 C 7.107261 9.311233 5.075044 2.592278 8.082068 24 C 6.308735 8.458347 4.238824 3.509268 7.277894 25 C 5.492572 7.666727 2.858269 4.832168 6.595839 26 C 3.956525 4.229984 4.394268 11.252933 4.540608 27 C 4.285081 4.257639 5.156894 11.401962 4.591664 28 C 5.348997 4.780769 6.511811 12.710870 5.401278 29 C 6.049622 5.253063 7.185872 13.809297 6.093125 30 C 5.821920 5.226249 6.663021 13.695085 6.053934 31 C 4.845262 4.734381 5.331327 12.482713 5.328027 32 H 2.100639 2.150680 6.335916 9.550293 1.081672 33 H 3.230915 2.150446 6.104127 12.182907 3.146765 34 H 3.244099 4.993196 1.871396 8.084036 4.359062 35 H 5.084492 6.084803 3.317762 10.924846 6.118860 36 H 6.861118 8.893520 3.349020 7.722132 8.170931 37 H 6.824839 9.042612 4.066016 5.637493 8.040807 38 H 7.996001 10.236462 5.828106 3.490162 9.043045 39 H 6.581277 8.608280 4.881063 3.490926 7.422831 40 H 5.111007 7.163655 2.511488 5.648212 6.181780 41 H 4.071543 4.329653 4.902120 10.586249 4.387272 42 H 6.986708 5.958502 8.262183 14.807141 6.900443 43 H 6.627053 5.915869 7.425731 14.613903 6.837918 44 H 3.262783 3.967371 4.052493 10.891578 4.125059 45 H 2.527675 4.201174 2.745725 9.134523 3.762867 46 H 5.591405 6.853686 2.959009 9.579958 6.576262 47 H 6.617916 7.836977 3.472761 10.541395 7.685213 48 H 6.028814 6.809968 4.157431 11.270745 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953169 2.505720 1.501887 2.481021 17 C 7.162894 4.732656 4.781254 3.914684 4.691807 18 C 6.620004 4.331804 4.226512 3.661932 4.345185 19 C 10.282006 8.883468 8.850535 8.888886 9.227822 20 C 7.321858 5.299507 5.225499 4.916064 5.463554 21 C 8.296067 6.323449 6.462042 6.129621 6.763635 22 C 9.167525 7.399488 7.522729 7.323843 7.871837 23 C 9.170499 7.597959 7.554992 7.514542 7.902716 24 C 8.299215 6.772833 6.532837 6.569519 6.830921 25 C 7.332789 5.582702 5.284218 5.209739 5.523332 26 C 3.187053 2.502833 1.520207 2.534758 3.001357 27 C 3.557968 3.558815 2.529397 3.631769 3.688100 28 C 4.185644 4.691619 3.804264 4.784179 4.697610 29 C 4.493842 5.048851 4.347037 5.135732 5.138077 30 C 4.199794 4.366736 3.844403 4.425716 4.666136 31 C 3.551193 3.092112 2.557070 3.118737 3.625007 32 H 3.131285 4.454136 5.157495 6.596033 7.552774 33 H 1.080664 2.847509 3.526882 4.801232 5.821452 34 H 4.365950 2.663783 1.921354 2.471824 3.048567 35 H 4.862587 2.744968 2.170136 1.093037 2.158187 36 H 8.081196 5.685933 5.840070 4.953262 5.697632 37 H 8.535358 6.468673 6.753609 6.299208 7.052410 38 H 9.998879 8.254121 8.482628 8.257793 8.857622 39 H 8.556096 7.242496 6.880344 7.045019 7.164359 40 H 6.799425 5.117514 4.578763 4.582178 4.735827 41 H 3.864722 3.802703 2.723001 3.875160 3.838158 42 H 5.317821 6.094001 5.431359 6.189484 6.109396 43 H 4.862893 5.049457 4.694525 5.099560 5.379520 44 H 2.727588 1.090503 2.193517 2.810896 4.225618 45 H 3.309838 1.091113 2.181691 2.753366 4.188323 46 H 5.988899 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172246 1.092942 48 H 5.768961 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716921 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532207 4.942883 3.760031 2.451170 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217375 5.715526 10.201821 6.704983 27 C 4.868740 7.214199 6.515732 10.418635 7.308208 28 C 6.129056 8.515472 7.875036 11.750646 8.692783 29 C 6.577140 8.977074 8.523887 12.808932 9.494788 30 C 5.864820 8.201983 7.933819 12.641438 9.044798 31 C 4.514051 6.830256 6.574601 11.406288 7.713076 32 H 6.759473 7.928167 7.032808 8.803450 7.107661 33 H 5.676757 7.563820 7.156545 11.194115 8.009236 34 H 2.412189 4.131125 3.107942 7.020672 3.706119 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824472 2.746878 2.727980 4.584391 2.163228 38 H 6.862351 5.077595 4.648219 2.673168 3.408995 39 H 6.175228 5.882380 4.631245 2.673440 3.409772 40 H 3.767015 4.026895 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646335 6.839396 42 H 7.644926 10.048590 9.603845 13.824028 10.567393 43 H 6.510144 8.765869 8.639108 13.541961 9.826086 44 H 3.358993 5.079764 4.953012 9.799770 6.063341 45 H 2.559326 3.872735 3.486407 8.044745 4.415802 46 H 2.756281 4.797673 4.168663 8.517679 5.050022 47 H 2.702898 4.532632 4.420901 9.432831 5.596718 48 H 3.435155 5.726820 5.396808 10.189064 6.502664 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967881 8.999520 8.949005 7.849222 6.649394 27 C 8.626732 9.520287 9.268236 8.057039 6.988837 28 C 10.013029 10.904578 10.627079 9.395081 8.353988 29 C 10.780080 11.772768 11.621964 10.443733 9.319241 30 C 10.267453 11.363517 11.376711 10.291151 9.073519 31 C 8.911916 10.034640 10.110672 9.076488 7.823905 32 H 7.867472 8.299743 8.023404 7.273183 6.785192 33 H 9.013142 9.971204 10.031269 9.140914 8.092072 34 H 5.029527 5.920308 5.767780 4.661061 3.470609 35 H 6.797981 8.064118 8.383643 7.524494 6.151326 36 H 2.940055 4.261551 5.278871 5.290464 4.290564 37 H 1.085430 2.135507 3.390978 3.878776 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877715 3.395877 2.144933 1.084695 41 H 8.173959 8.951181 8.567422 7.305170 6.340699 42 H 11.858639 12.838862 12.658545 11.460498 10.359566 43 H 11.003382 12.152326 12.248317 11.207796 9.956590 44 H 7.008888 8.164273 8.484999 7.726843 6.498070 45 H 5.334519 6.432026 6.740163 6.042648 4.862041 46 H 6.414538 7.393456 7.255436 6.088984 4.861671 47 H 6.811020 7.960333 8.092211 7.109934 5.798117 48 H 7.817977 8.910323 8.888737 7.764256 6.488115 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506530 5.411246 6.186124 6.971243 7.045934 33 H 3.029892 3.510056 3.877444 3.859462 3.416730 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102053 36 H 7.271797 8.289870 9.586882 10.019055 9.199668 37 H 8.272310 9.073215 10.446613 11.099596 10.462009 38 H 9.975134 10.539328 11.924613 12.764091 12.310546 39 H 8.075064 8.096474 9.378567 10.519689 10.509941 40 H 5.840178 6.067134 7.410115 8.421904 8.264998 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330018 3.685461 4.785997 5.491131 5.257617 47 H 4.009170 4.748934 5.679552 6.002380 5.433434 48 H 2.665080 3.207652 3.966910 4.283440 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986979 4.937439 0.000000 35 H 2.822264 7.099925 4.713160 3.478064 0.000000 36 H 7.829445 8.733369 8.487893 5.171033 5.219398 37 H 9.082566 8.327717 9.186995 5.558387 6.815491 38 H 10.966871 9.048668 10.807310 6.942557 8.936771 39 H 9.374154 7.326349 9.422438 4.961493 8.060641 40 H 7.073704 6.437755 7.516895 2.702947 5.604250 41 H 3.371253 5.057010 4.095718 3.176299 4.531470 42 H 3.392062 7.728169 4.621493 6.934236 6.071578 43 H 2.137780 7.850295 3.939588 6.552772 4.572898 44 H 2.797608 5.163371 2.683800 3.641946 2.564585 45 H 4.096523 4.613902 3.792832 2.552915 3.055820 46 H 4.260041 7.310678 6.159212 2.615237 3.063802 47 H 4.433248 8.530172 6.745741 3.861943 2.517264 48 H 3.079507 7.764836 5.621640 3.716986 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726950 2.462489 0.000000 39 H 6.304234 4.963954 4.307959 0.000000 40 H 4.757389 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731746 9.991234 7.242798 5.377142 42 H 11.087189 12.184118 13.834670 11.494213 9.442600 43 H 9.715099 11.114744 13.068659 11.478350 9.188136 44 H 5.965643 7.011446 8.965202 8.253521 6.074794 45 H 4.771466 5.428471 7.244050 6.627529 4.575462 46 H 5.813917 6.860718 8.424547 6.308416 3.967531 47 H 5.432668 7.011779 8.900373 7.515191 5.116857 48 H 6.732065 8.111576 9.907310 8.017837 5.634442 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773146 0.000000 46 H 3.523818 6.455027 6.092637 4.758719 4.400693 47 H 4.916960 6.925608 6.014277 4.911068 4.845063 48 H 3.563136 5.188305 4.586001 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574470194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030397223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000014 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1399 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2836 2429. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000318 -0.000002989 -0.000001841 2 9 -0.000000485 -0.000001595 -0.000000964 3 9 0.000002175 0.000002588 0.000001253 4 8 0.000000672 0.000000748 0.000000367 5 7 -0.000002059 0.000000737 0.000000907 6 7 -0.000002313 0.000001507 0.000001243 7 7 -0.000002689 0.000002257 0.000001852 8 7 0.000000330 -0.000000829 -0.000000681 9 7 0.000000124 0.000002005 0.000001237 10 6 -0.000002742 0.000002224 0.000001967 11 6 -0.000002511 0.000000925 0.000001140 12 6 -0.000001342 -0.000000316 -0.000000007 13 6 -0.000000013 -0.000000122 -0.000000160 14 6 0.000000807 -0.000001238 -0.000000988 15 6 0.000002259 -0.000001159 -0.000001132 16 6 0.000000542 -0.000001768 -0.000001023 17 6 -0.000000334 -0.000002554 -0.000001573 18 6 0.000000084 -0.000001391 -0.000000895 19 6 0.000000121 0.000001431 0.000000904 20 6 0.000000021 -0.000000646 -0.000000496 21 6 -0.000000689 -0.000001069 -0.000000552 22 6 -0.000000688 -0.000000360 -0.000000112 23 6 0.000000117 0.000000703 0.000000424 24 6 0.000000792 0.000001126 0.000000579 25 6 0.000000752 0.000000460 0.000000145 26 6 0.000000538 0.000000125 0.000000009 27 6 0.000001146 0.000001228 0.000000642 28 6 0.000001371 0.000001600 0.000000773 29 6 0.000001156 0.000000833 0.000000308 30 6 0.000000428 -0.000000245 -0.000000173 31 6 0.000000146 -0.000000544 -0.000000392 32 1 -0.000002982 0.000003073 0.000002475 33 1 -0.000002302 0.000000728 0.000000809 34 1 0.000000568 0.000000449 0.000000188 35 1 0.000000355 -0.000001995 -0.000001317 36 1 -0.000000728 -0.000003123 -0.000001865 37 1 -0.000001296 -0.000001893 -0.000000944 38 1 -0.000001232 -0.000000671 -0.000000199 39 1 0.000001391 0.000001963 0.000000997 40 1 0.000001352 0.000000716 0.000000242 41 1 0.000001456 0.000001832 0.000000909 42 1 0.000001357 0.000001119 0.000000473 43 1 0.000000147 -0.000000836 -0.000000559 44 1 -0.000001840 -0.000001036 -0.000000301 45 1 -0.000001692 -0.000000634 -0.000000137 46 1 0.000002720 -0.000000438 -0.000000748 47 1 0.000002732 -0.000001946 -0.000001710 48 1 0.000002597 -0.000000981 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000034 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 83 DE= 3.37D-11 DEPred=-1.28D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00227 0.00286 0.00325 0.00450 0.00734 Eigenvalues --- 0.00871 0.00963 0.01520 0.01607 0.01656 Eigenvalues --- 0.01812 0.01905 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02307 0.02442 Eigenvalues --- 0.02492 0.02591 0.03057 0.03403 0.04685 Eigenvalues --- 0.04802 0.04901 0.05265 0.05518 0.05568 Eigenvalues --- 0.05636 0.06067 0.06258 0.06748 0.07282 Eigenvalues --- 0.07332 0.08461 0.08509 0.09369 0.12773 Eigenvalues --- 0.15310 0.15700 0.15798 0.15919 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16018 Eigenvalues --- 0.16038 0.16097 0.16193 0.17099 0.18604 Eigenvalues --- 0.19311 0.20676 0.21285 0.22012 0.22140 Eigenvalues --- 0.22634 0.22966 0.23436 0.23751 0.23982 Eigenvalues --- 0.24366 0.24731 0.24950 0.24981 0.25077 Eigenvalues --- 0.25228 0.25454 0.25818 0.25984 0.27529 Eigenvalues --- 0.28030 0.29415 0.29742 0.30225 0.30582 Eigenvalues --- 0.31893 0.33635 0.34391 0.34461 0.34597 Eigenvalues --- 0.34605 0.34833 0.34896 0.34985 0.35300 Eigenvalues --- 0.35364 0.35389 0.35418 0.35432 0.35457 Eigenvalues --- 0.35659 0.35918 0.36049 0.36683 0.37187 Eigenvalues --- 0.41012 0.41432 0.42241 0.42309 0.42886 Eigenvalues --- 0.43112 0.43797 0.45378 0.46277 0.46537 Eigenvalues --- 0.46818 0.47002 0.47199 0.47368 0.47809 Eigenvalues --- 0.48192 0.48544 0.49509 0.51626 0.52336 Eigenvalues --- 0.53227 0.54238 0.54808 0.56200 0.59489 Eigenvalues --- 0.64061 0.67613 1.25904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.53943073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27055373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14526 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 -0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28449 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 -0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 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-0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.022637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706575 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464212 9.475791 0.054677 4 8 0 1.049262 8.394193 4.507853 5 7 0 1.082886 11.160497 5.095212 6 7 0 2.109123 10.876170 5.923585 7 7 0 2.699901 12.491239 4.453086 8 7 0 -0.529462 7.361485 6.476717 9 7 0 3.814897 4.263606 11.912353 10 6 0 3.051023 11.701018 5.500404 11 6 0 1.453071 12.115826 4.224251 12 6 0 -0.144420 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322163 4.372803 15 6 0 -1.376699 7.099895 3.447589 16 6 0 -1.519712 7.874381 5.800286 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089885 6.417055 10.052482 22 6 0 0.857215 5.852474 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251700 5.350591 8.964499 25 6 0 1.295014 5.914484 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323244 2.033704 28 6 0 1.350979 9.800100 0.739056 29 6 0 0.394710 10.599311 0.128557 30 6 0 -0.748832 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737365 5.970461 33 1 0 0.791192 12.502599 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242407 8.956950 4.125578 36 1 0 -2.739529 7.104580 8.979823 37 1 0 -0.985659 6.851652 10.484770 38 1 0 0.697436 5.832007 11.965094 39 1 0 3.163591 4.934108 8.548902 40 1 0 1.454385 5.936721 7.061481 41 1 0 1.972790 8.705779 2.481424 42 1 0 0.543987 10.955175 -0.885126 43 1 0 -1.529220 11.547654 0.425439 44 1 0 -0.975082 11.057001 4.874437 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498536 6.482911 3.651310 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414367 3.857458 5.491201 2.828172 0.000000 6 N 5.918657 5.158682 6.044107 3.047591 1.349150 7 N 7.604253 5.267289 5.338022 4.417397 2.190420 8 N 2.553787 5.229363 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022892 8.918358 10.074939 10 C 7.199027 5.799418 5.912015 3.990902 2.080843 11 C 6.558816 3.964831 5.037613 3.754203 1.344717 12 C 4.052412 3.005695 5.794462 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744831 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200260 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940033 5.875121 18 C 2.541727 6.310525 8.754307 4.025745 5.293921 19 C 8.184068 11.505282 12.133927 7.885543 9.078204 20 C 3.979944 7.583909 9.423986 4.683237 5.988811 21 C 4.700435 8.667913 10.762684 5.995802 6.960614 22 C 6.075046 9.888377 11.539440 6.874205 7.863136 23 C 6.759568 10.151874 11.111767 6.676145 7.916691 24 C 6.290302 9.249891 9.820762 5.529111 7.077606 25 C 4.973005 7.936141 8.906638 4.399950 6.066377 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647351 3.572532 28 C 7.602523 4.082106 1.346418 4.033786 4.571504 29 C 7.848566 3.620325 2.355970 4.946636 5.045412 30 C 6.926739 2.346904 3.614158 4.797021 4.627958 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994048 6.873613 6.522718 4.708323 3.122847 33 H 6.728628 3.344513 4.855338 4.247142 2.133505 34 H 4.076663 4.769138 5.747011 0.978883 3.237578 35 H 2.859032 2.265177 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001380 6.793491 37 H 4.426876 8.677930 11.294890 6.499529 7.203634 38 H 6.776609 10.749757 12.580012 7.892973 8.702680 39 H 7.115645 9.692805 9.657530 5.724741 7.417899 40 H 4.911216 7.321506 7.914548 3.567115 5.593930 41 H 6.561617 4.514828 2.592975 2.248644 3.694517 42 H 8.887387 4.508521 2.599822 5.991507 6.008080 43 H 7.368715 2.559799 4.514153 5.767060 5.364678 44 H 4.108316 2.313100 6.128544 3.364951 2.072362 45 H 3.472942 3.844874 6.735548 2.717476 2.046571 46 H 4.221829 4.646544 5.538139 2.604293 5.144469 47 H 3.518549 4.379210 6.626848 3.933374 5.938469 48 H 4.646106 3.475039 4.927578 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429571 6.390481 0.000000 9 N 9.083006 11.161444 7.616853 0.000000 10 C 1.321603 1.358164 5.710045 9.849452 0.000000 11 C 2.203381 1.322076 5.622082 11.240218 2.086644 12 C 2.430592 3.595027 3.343742 9.959103 3.466848 13 C 3.268313 4.342519 2.936185 9.932447 4.233659 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833468 3.156241 10.327121 6.707392 16 C 4.711091 6.398082 1.304307 8.879927 5.968643 17 C 5.997134 8.001863 2.305017 7.760174 7.317596 18 C 5.207979 7.321510 1.376174 6.856096 6.512291 19 C 8.153582 10.291411 6.471179 1.163359 9.006875 20 C 5.575665 7.805379 2.454857 5.389449 6.798392 21 C 6.462749 8.719624 3.724415 4.831541 7.648986 22 C 7.175656 9.430188 4.867731 3.509057 8.251527 23 C 7.107236 9.311200 5.075045 2.592278 8.082032 24 C 6.308685 8.458285 4.238822 3.509269 7.277829 25 C 5.492522 7.666669 2.858267 4.832168 6.595778 26 C 3.956539 4.229987 4.394267 11.252934 4.540619 27 C 4.285104 4.257641 5.156892 11.401963 4.591682 28 C 5.349023 4.780778 6.511809 12.710871 5.401303 29 C 6.049646 5.253080 7.185871 13.809297 6.093151 30 C 5.821938 5.226267 6.663021 13.695085 6.053956 31 C 4.845275 4.734393 5.331328 12.482713 5.328043 32 H 2.100638 2.150681 6.335896 9.550241 1.081672 33 H 3.230915 2.150446 6.104119 12.182883 3.146765 34 H 3.244093 4.993175 1.871395 8.084037 4.359047 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861116 8.893528 3.349020 7.722135 8.170930 37 H 6.824868 9.042649 4.066021 5.637492 8.040837 38 H 7.996015 10.236479 5.828110 3.490161 9.043057 39 H 6.581207 8.608191 4.881061 3.490928 7.422742 40 H 5.110933 7.163570 2.511483 5.648211 6.181694 41 H 4.071566 4.329648 4.902118 10.586250 4.387287 42 H 6.986734 5.958521 8.262182 14.807142 6.900471 43 H 6.627069 5.915890 7.425732 14.613902 6.837939 44 H 3.262780 3.967376 4.052495 10.891573 4.125059 45 H 2.527668 4.201174 2.745721 9.134518 3.762863 46 H 5.591408 6.853675 2.959015 9.579971 6.576258 47 H 6.617916 7.836972 3.472764 10.541404 7.685211 48 H 6.028823 6.809967 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162904 4.732667 4.781258 3.914684 4.691802 18 C 6.620001 4.331808 4.226514 3.661933 4.345186 19 C 10.281980 8.883462 8.850535 8.888888 9.227830 20 C 7.321847 5.299508 5.225500 4.916065 5.463557 21 C 8.296081 6.323468 6.462054 6.129625 6.763635 22 C 9.167532 7.399502 7.522739 7.323847 7.871839 23 C 9.170477 7.597956 7.554992 7.514545 7.902723 24 C 8.299166 6.772813 6.532827 6.569519 6.830933 25 C 7.332743 5.582680 5.284206 5.209738 5.523344 26 C 3.187049 2.502835 1.520207 2.534758 3.001355 27 C 3.557960 3.558818 2.529397 3.631766 3.688094 28 C 4.185641 4.691623 3.804264 4.784177 4.697604 29 C 4.493846 5.048854 4.347037 5.135731 5.138071 30 C 4.199803 4.366738 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552775 33 H 1.080664 2.847510 3.526871 4.801229 5.821443 34 H 4.365931 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081209 5.685945 5.840075 4.953261 5.697626 37 H 8.535398 6.468709 6.753631 6.299215 7.052407 38 H 9.998900 8.254144 8.482644 8.257798 8.857622 39 H 8.556025 7.242463 6.880326 7.045017 7.164375 40 H 6.799354 5.117474 4.578739 4.582175 4.735845 41 H 3.864708 3.802706 2.723001 3.875157 3.838152 42 H 5.317827 6.094004 5.431359 6.189482 6.109390 43 H 4.862906 5.049459 4.694525 5.099561 5.379518 44 H 2.727595 1.090503 2.193518 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308208 28 C 6.129054 8.515473 7.875036 11.750646 8.692783 29 C 6.577139 8.977076 8.523888 12.808932 9.494789 30 C 5.864822 8.201987 7.933822 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713078 32 H 6.759464 7.928158 7.032789 8.803401 7.107633 33 H 5.676759 7.563837 7.156547 11.194093 8.009230 34 H 2.412188 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889134 7.110087 6.236017 9.646336 6.839395 42 H 7.644926 10.048592 9.603846 13.824028 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359001 5.079780 4.953020 9.799766 6.063345 45 H 2.559325 3.872745 3.486411 8.044740 4.415802 46 H 2.756281 4.797669 4.168666 8.517691 5.050028 47 H 2.702896 4.532622 4.420899 9.432839 5.596719 48 H 3.435155 5.726815 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967893 8.999530 8.949005 7.849212 6.649382 27 C 8.626743 9.520297 9.268236 8.057027 6.988824 28 C 10.013040 10.904588 10.627079 9.395070 8.353975 29 C 10.780091 11.772778 11.621964 10.443723 9.319230 30 C 10.267465 11.363527 11.376712 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823896 32 H 7.867470 8.299732 8.023360 7.273109 6.785124 33 H 9.013161 9.971214 10.031251 9.140871 8.092032 34 H 5.029538 5.920317 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261549 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173970 8.951191 8.567422 7.305158 6.340685 42 H 11.858651 12.838872 12.658545 11.460487 10.359555 43 H 11.003394 12.152336 12.248318 11.207787 9.956580 44 H 7.008909 8.164288 8.484997 7.726826 6.498053 45 H 5.334539 6.432041 6.740160 6.042627 4.862019 46 H 6.414540 7.393461 7.255447 6.089000 4.861687 47 H 6.811012 7.960329 8.092218 7.109950 5.798133 48 H 7.817979 8.910327 8.888745 7.764268 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506545 5.411270 6.186156 6.971276 7.045960 33 H 3.029877 3.510031 3.877421 3.859449 3.416728 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062402 4.102055 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272331 9.073236 10.446633 11.099617 10.462030 38 H 9.975150 10.539344 11.924630 12.764107 12.310562 39 H 8.075046 8.096453 9.378547 10.519669 10.509923 40 H 5.840156 6.067108 7.410091 8.421882 8.264979 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977914 4.908333 4.960765 4.031275 45 H 3.453177 4.465035 5.683899 6.108660 5.413908 46 H 3.330014 3.685452 4.785987 5.491123 5.257612 47 H 4.009169 4.748929 5.679547 6.002376 5.433432 48 H 2.665079 3.207648 3.966905 4.283434 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362695 0.000000 33 H 2.965655 4.162889 0.000000 34 H 4.428250 4.986966 4.937419 0.000000 35 H 2.822266 7.099925 4.713166 3.478063 0.000000 36 H 7.829450 8.733362 8.487914 5.171036 5.219396 37 H 9.082588 8.327742 9.187039 5.558406 6.815497 38 H 10.966887 9.048674 10.807335 6.942572 8.936775 39 H 9.374137 7.326247 9.422373 4.961475 8.060637 40 H 7.073685 6.437662 7.516830 2.702917 5.604246 41 H 3.371253 5.057032 4.095688 3.176297 4.531469 42 H 3.392062 7.728205 4.621483 6.934235 6.071578 43 H 2.137780 7.850320 3.939594 6.552772 4.572900 44 H 2.797609 5.163371 2.683812 3.641946 2.564589 45 H 4.096522 4.613896 3.792837 2.552913 3.055815 46 H 4.260038 7.310676 6.159194 2.615242 3.063802 47 H 4.433248 8.530170 6.745736 3.861945 2.517265 48 H 3.079505 7.764844 5.621629 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185290 8.731766 9.991250 7.242776 5.377113 42 H 11.087191 12.184140 13.834687 11.494193 9.442578 43 H 9.715104 11.114766 13.068674 11.478333 9.188118 44 H 5.965660 7.011483 8.965226 8.253491 6.074762 45 H 4.771478 5.428509 7.244075 6.627496 4.575422 46 H 5.813912 6.860716 8.424549 6.308437 3.967555 47 H 5.432656 7.011763 8.900364 7.515215 5.116885 48 H 6.732059 8.111575 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957391 4.510144 0.000000 45 H 4.539571 7.164290 6.067819 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916954 6.925603 6.014277 4.911072 4.845060 48 H 3.563133 5.188299 4.585998 4.420078 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574345204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030272405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000015 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2789 2670. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000175 -0.000003039 -0.000001902 2 9 -0.000000422 -0.000001643 -0.000000943 3 9 0.000002167 0.000002609 0.000001247 4 8 0.000000628 0.000000744 0.000000246 5 7 -0.000002053 0.000000909 0.000000636 6 7 -0.000002057 0.000001391 0.000001340 7 7 -0.000002978 0.000002148 0.000001718 8 7 0.000000335 -0.000000874 -0.000000612 9 7 0.000000094 0.000002022 0.000001205 10 6 -0.000002729 0.000002195 0.000002122 11 6 -0.000002423 0.000001158 0.000001217 12 6 -0.000001505 -0.000000529 -0.000000043 13 6 0.000000256 -0.000000090 -0.000000183 14 6 0.000000729 -0.000001368 -0.000000904 15 6 0.000002334 -0.000001065 -0.000001055 16 6 0.000000345 -0.000001625 -0.000001152 17 6 -0.000000407 -0.000002497 -0.000001598 18 6 0.000000076 -0.000001416 -0.000000841 19 6 0.000000195 0.000001386 0.000000952 20 6 0.000000037 -0.000000674 -0.000000348 21 6 -0.000000693 -0.000001004 -0.000000648 22 6 -0.000000534 -0.000000412 -0.000000146 23 6 -0.000000058 0.000000784 0.000000471 24 6 0.000000778 0.000001115 0.000000540 25 6 0.000000766 0.000000387 0.000000157 26 6 0.000000443 0.000000198 0.000000045 27 6 0.000001255 0.000001253 0.000000526 28 6 0.000001358 0.000001547 0.000000887 29 6 0.000001149 0.000000864 0.000000276 30 6 0.000000505 -0.000000248 -0.000000261 31 6 0.000000018 -0.000000548 -0.000000264 32 1 -0.000002979 0.000003089 0.000002461 33 1 -0.000002261 0.000000671 0.000000891 34 1 0.000000586 0.000000367 0.000000320 35 1 0.000000328 -0.000001967 -0.000001347 36 1 -0.000000647 -0.000003155 -0.000001844 37 1 -0.000001303 -0.000001846 -0.000000961 38 1 -0.000001220 -0.000000652 -0.000000210 39 1 0.000001377 0.000001935 0.000001010 40 1 0.000001322 0.000000719 0.000000200 41 1 0.000001437 0.000001844 0.000000903 42 1 0.000001351 0.000001119 0.000000487 43 1 0.000000135 -0.000000837 -0.000000560 44 1 -0.000001853 -0.000000998 -0.000000417 45 1 -0.000001720 -0.000000577 -0.000000049 46 1 0.000002700 -0.000000441 -0.000000762 47 1 0.000002713 -0.000001970 -0.000001723 48 1 0.000002599 -0.000000977 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000041 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 84 DE= 6.37D-12 DEPred=-1.02D-11 R=-6.23D-01 Trust test=-6.23D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00234 0.00297 0.00335 0.00474 0.00677 Eigenvalues --- 0.00876 0.00966 0.01520 0.01610 0.01656 Eigenvalues --- 0.01812 0.01905 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02308 0.02442 Eigenvalues --- 0.02493 0.02604 0.03057 0.03404 0.04687 Eigenvalues --- 0.04807 0.04902 0.05264 0.05512 0.05563 Eigenvalues --- 0.05636 0.06064 0.06289 0.06729 0.07256 Eigenvalues --- 0.07321 0.08475 0.08499 0.09368 0.12758 Eigenvalues --- 0.15202 0.15716 0.15787 0.15913 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16018 Eigenvalues --- 0.16037 0.16103 0.16175 0.17022 0.18582 Eigenvalues --- 0.19298 0.20693 0.21298 0.22014 0.22182 Eigenvalues --- 0.22690 0.22967 0.23419 0.23761 0.23972 Eigenvalues --- 0.24370 0.24729 0.24954 0.24983 0.25078 Eigenvalues --- 0.25228 0.25470 0.25824 0.25980 0.27529 Eigenvalues --- 0.27937 0.29403 0.29746 0.30239 0.30568 Eigenvalues --- 0.31907 0.33660 0.34396 0.34462 0.34602 Eigenvalues --- 0.34612 0.34834 0.34891 0.34980 0.35301 Eigenvalues --- 0.35364 0.35390 0.35421 0.35431 0.35456 Eigenvalues --- 0.35659 0.35919 0.36043 0.36686 0.37189 Eigenvalues --- 0.41006 0.41443 0.42194 0.42307 0.42887 Eigenvalues --- 0.43088 0.43762 0.45378 0.46310 0.46521 Eigenvalues --- 0.46824 0.47018 0.47204 0.47358 0.47812 Eigenvalues --- 0.48250 0.48471 0.49526 0.51651 0.52319 Eigenvalues --- 0.53204 0.54224 0.54976 0.56234 0.59542 Eigenvalues --- 0.63926 0.67548 1.25907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.23244550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34284593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 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 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.875490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984565 6.706577 2 9 0 -2.013902 10.796819 2.824169 3 9 0 2.464225 9.475803 0.054686 4 8 0 1.049265 8.394191 4.507855 5 7 0 1.082879 11.160502 5.095209 6 7 0 2.109127 10.876174 5.923569 7 7 0 2.699878 12.491263 4.453080 8 7 0 -0.529462 7.361479 6.476717 9 7 0 3.814890 4.263588 11.912351 10 6 0 3.051016 11.701034 5.500387 11 6 0 1.453049 12.115843 4.224254 12 6 0 -0.144421 10.404214 5.144752 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387619 8.322159 4.372803 15 6 0 -1.376692 7.099889 3.447590 16 6 0 -1.519710 7.874379 5.800286 17 6 0 -2.201388 7.296841 8.062146 18 6 0 -0.888185 7.035689 7.764751 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089874 6.417076 10.052484 22 6 0 0.857225 5.852491 10.892014 23 6 0 2.034406 5.315556 10.349294 24 6 0 2.251684 5.350559 8.964496 25 6 0 1.295001 5.914455 8.134171 26 6 0 0.063132 9.644426 2.769079 27 6 0 1.203945 9.323248 2.033709 28 6 0 1.350988 9.800106 0.739062 29 6 0 0.394717 10.599315 0.128562 30 6 0 -0.748828 10.926073 0.851648 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024539 11.737384 5.970435 33 1 0 0.791160 12.502619 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242404 8.956943 4.125575 36 1 0 -2.739524 7.104591 8.979828 37 1 0 -0.985637 6.851694 10.484774 38 1 0 0.697455 5.832042 11.965098 39 1 0 3.163565 4.934054 8.548897 40 1 0 1.454361 5.936676 7.061477 41 1 0 1.972798 8.705786 2.481430 42 1 0 0.543996 10.955181 -0.885121 43 1 0 -1.529217 11.547649 0.425439 44 1 0 -0.975087 11.056993 4.874437 45 1 0 -0.276060 10.079113 6.177954 46 1 0 -0.498529 6.482906 3.651315 47 1 0 -2.273875 6.495019 3.601591 48 1 0 -1.346506 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893380 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241510 4.796115 0.000000 5 N 5.414360 3.857452 5.491193 2.828178 0.000000 6 N 5.918658 5.158676 6.044082 3.047588 1.349151 7 N 7.604246 5.267277 5.338015 4.417411 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022892 8.918358 10.074955 10 C 7.199026 5.799409 5.911991 3.990907 2.080843 11 C 6.558805 3.964821 5.037617 3.754219 1.344717 12 C 4.052404 3.005695 5.794459 2.422956 1.442461 13 C 4.016648 2.878458 4.879975 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744836 3.802891 5.648841 2.946972 5.025208 16 C 1.735255 4.200256 7.172742 2.922365 4.250790 17 C 1.714922 6.302492 9.520255 4.940031 5.875118 18 C 2.541726 6.310521 8.754308 4.025743 5.293924 19 C 8.184067 11.505281 12.133927 7.885542 9.078219 20 C 3.979944 7.583907 9.423987 4.683236 5.988818 21 C 4.700435 8.667904 10.762677 5.995793 6.960605 22 C 6.075047 9.888370 11.539433 6.874198 7.863132 23 C 6.759568 10.151873 11.111767 6.676144 7.916704 24 C 6.290301 9.249897 9.820771 5.529119 7.077636 25 C 4.973003 7.936147 8.906648 4.399959 6.066407 26 C 5.254858 2.375945 3.627894 2.357729 2.957913 27 C 6.423559 3.626400 2.351194 2.647352 3.572526 28 C 7.602523 4.082106 1.346418 4.033787 4.571496 29 C 7.848565 3.620325 2.355970 4.946637 5.045402 30 C 6.926736 2.346904 3.614158 4.797022 4.627949 31 C 5.594076 1.355625 4.073139 3.684588 3.621764 32 H 7.994051 6.873603 6.522685 4.708326 3.122848 33 H 6.728611 3.344503 4.855361 4.247163 2.133505 34 H 4.076662 4.769138 5.747012 0.978883 3.237587 35 H 2.859032 2.265174 6.244495 3.361237 4.105285 36 H 2.451018 7.214652 10.599992 6.001378 6.793486 37 H 4.426877 8.677914 11.294877 6.499514 7.203610 38 H 6.776610 10.749746 12.580000 7.892962 8.702667 39 H 7.115643 9.692816 9.657546 5.724756 7.417942 40 H 4.911213 7.321517 7.914567 3.567137 5.593976 41 H 6.561618 4.514828 2.592975 2.248645 3.694513 42 H 8.887386 4.508521 2.599822 5.991507 6.008070 43 H 7.368711 2.559799 4.514153 5.767061 5.364669 44 H 4.108302 2.313099 6.128542 3.364951 2.072361 45 H 3.472936 3.844876 6.735545 2.717477 2.046572 46 H 4.221833 4.646544 5.538148 2.604292 5.144472 47 H 3.518558 4.379207 6.626855 3.933374 5.938470 48 H 4.646111 3.475038 4.927584 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390495 0.000000 9 N 9.083030 11.161478 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849487 0.000000 11 C 2.203381 1.322076 5.622091 11.240241 2.086644 12 C 2.430593 3.595027 3.343743 9.959107 3.466849 13 C 3.268308 4.342522 2.936185 9.932447 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704536 6.833472 3.156238 10.327114 6.707392 16 C 4.711097 6.398086 1.304307 8.879927 5.968650 17 C 5.997140 8.001862 2.305017 7.760174 7.317601 18 C 5.207990 7.321519 1.376173 6.856095 6.512304 19 C 8.153604 10.291443 6.471178 1.163359 9.006908 20 C 5.575680 7.805395 2.454857 5.389448 6.798412 21 C 6.462747 8.719621 3.724413 4.831542 7.648987 22 C 7.175660 9.430192 4.867729 3.509057 8.251535 23 C 7.107257 9.311228 5.075044 2.592278 8.082062 24 C 6.308723 8.458334 4.238823 3.509268 7.277880 25 C 5.492560 7.666714 2.858268 4.832168 6.595825 26 C 3.956527 4.229984 4.394268 11.252933 4.540609 27 C 4.285084 4.257639 5.156894 11.401962 4.591666 28 C 5.349001 4.780769 6.511810 12.710870 5.401281 29 C 6.049625 5.253065 7.185872 13.809297 6.093129 30 C 5.821922 5.226251 6.663021 13.695085 6.053937 31 C 4.845263 4.734382 5.331327 12.482713 5.328029 32 H 2.100639 2.150681 6.335913 9.550285 1.081672 33 H 3.230915 2.150446 6.104126 12.182903 3.146765 34 H 3.244098 4.993192 1.871396 8.084036 4.359059 35 H 5.084491 6.084803 3.317761 10.924846 6.118859 36 H 6.861121 8.893525 3.349020 7.722132 8.170934 37 H 6.824851 9.042626 4.066017 5.637493 8.040820 38 H 7.996009 10.236471 5.828107 3.490162 9.043054 39 H 6.581260 8.608259 4.881063 3.490927 7.422810 40 H 5.110988 7.163634 2.511486 5.648211 6.181758 41 H 4.071547 4.329652 4.902120 10.586249 4.387273 42 H 6.986712 5.958504 8.262183 14.807142 6.900446 43 H 6.627055 5.915872 7.425731 14.613903 6.837920 44 H 3.262782 3.967372 4.052493 10.891577 4.125059 45 H 2.527674 4.201175 2.745724 9.134522 3.762867 46 H 5.591406 6.853684 2.959011 9.579962 6.576261 47 H 6.617916 7.836976 3.472762 10.541398 7.685212 48 H 6.028815 6.809967 4.157433 11.270748 6.880025 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953170 2.505720 1.501887 2.481021 17 C 7.162898 4.732660 4.781255 3.914684 4.691806 18 C 6.620004 4.331805 4.226513 3.661932 4.345185 19 C 10.282001 8.883467 8.850535 8.888886 9.227824 20 C 7.321857 5.299508 5.225499 4.916064 5.463555 21 C 8.296073 6.323455 6.462046 6.129622 6.763635 22 C 9.167530 7.399493 7.522732 7.323844 7.871837 23 C 9.170496 7.597959 7.554992 7.514543 7.902718 24 C 8.299204 6.772828 6.532834 6.569519 6.830924 25 C 7.332778 5.582696 5.284215 5.209738 5.523336 26 C 3.187052 2.502833 1.520207 2.534758 3.001356 27 C 3.557966 3.558815 2.529397 3.631769 3.688099 28 C 4.185644 4.691620 3.804264 4.784179 4.697609 29 C 4.493842 5.048851 4.347037 5.135732 5.138075 30 C 4.199795 4.366736 3.844403 4.425715 4.666135 31 C 3.551194 3.092112 2.557070 3.118737 3.625007 32 H 3.131285 4.454136 5.157495 6.596033 7.552774 33 H 1.080664 2.847509 3.526881 4.801231 5.821451 34 H 4.365947 2.663782 1.921354 2.471824 3.048568 35 H 4.862587 2.744967 2.170135 1.093037 2.158187 36 H 8.081200 5.685937 5.840072 4.953262 5.697630 37 H 8.535371 6.468684 6.753616 6.299210 7.052409 38 H 9.998887 8.254128 8.482633 8.257794 8.857622 39 H 8.556079 7.242487 6.880339 7.045019 7.164364 40 H 6.799407 5.117503 4.578756 4.582177 4.735832 41 H 3.864720 3.802704 2.723001 3.875160 3.838157 42 H 5.317821 6.094001 5.431359 6.189484 6.109395 43 H 4.862894 5.049457 4.694525 5.099560 5.379519 44 H 2.727589 1.090503 2.193517 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988897 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201821 6.704983 27 C 4.868740 7.214200 6.515733 10.418636 7.308208 28 C 6.129056 8.515473 7.875036 11.750646 8.692783 29 C 6.577140 8.977074 8.523887 12.808932 9.494789 30 C 5.864821 8.201984 7.933820 12.641438 9.044798 31 C 4.514051 6.830258 6.574602 11.406288 7.713076 32 H 6.759472 7.928168 7.032806 8.803442 7.107658 33 H 5.676758 7.563825 7.156547 11.194112 8.009236 34 H 2.412189 4.131126 3.107943 7.020672 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631246 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048591 9.603845 13.824028 10.567394 43 H 6.510145 8.765870 8.639108 13.541961 9.826087 44 H 3.358995 5.079769 4.953014 9.799769 6.063342 45 H 2.559326 3.872739 3.486409 8.044744 4.415803 46 H 2.756281 4.797672 4.168664 8.517682 5.050024 47 H 2.702898 4.532629 4.420900 9.432833 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949005 7.849220 6.649390 27 C 8.626735 9.520290 9.268237 8.057036 6.988833 28 C 10.013032 10.904581 10.627079 9.395078 8.353984 29 C 10.780083 11.772771 11.621964 10.443730 9.319238 30 C 10.267457 11.363520 11.376712 10.291149 9.073516 31 C 8.911919 10.034643 10.110672 9.076485 7.823902 32 H 7.867477 8.299746 8.023398 7.273167 6.785177 33 H 9.013148 9.971208 10.031267 9.140905 8.092063 34 H 5.029530 5.920311 5.767780 4.661058 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173963 8.951185 8.567423 7.305167 6.340695 42 H 11.858643 12.838865 12.658545 11.460495 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956587 44 H 7.008895 8.164278 8.484998 7.726838 6.498066 45 H 5.334525 6.432031 6.740163 6.042643 4.862035 46 H 6.414539 7.393457 7.255439 6.088989 4.861675 47 H 6.811017 7.960332 8.092213 7.109938 5.798121 48 H 7.817978 8.910324 8.888739 7.764259 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506532 5.411248 6.186128 6.971247 7.045937 33 H 3.029891 3.510053 3.877441 3.859460 3.416729 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048136 5.009177 5.062402 4.102054 36 H 7.271798 8.289871 9.586883 10.019056 9.199669 37 H 8.272316 9.073221 10.446619 11.099602 10.462015 38 H 9.975139 10.539333 11.924618 12.764096 12.310551 39 H 8.075059 8.096469 9.378562 10.519684 10.509936 40 H 5.840172 6.067127 7.410109 8.421898 8.264993 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465033 5.683896 6.108658 5.413907 46 H 3.330017 3.685459 4.785994 5.491129 5.257615 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207651 3.966909 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362679 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937437 0.000000 35 H 2.822264 7.099925 4.713160 3.478064 0.000000 36 H 7.829446 8.733371 8.487899 5.171034 5.219397 37 H 9.082572 8.327730 9.187008 5.558392 6.815493 38 H 10.966875 9.048676 10.807318 6.942561 8.936772 39 H 9.374149 7.326325 9.422423 4.961487 8.060640 40 H 7.073698 6.437732 7.516879 2.702938 5.604249 41 H 3.371253 5.057013 4.095714 3.176298 4.531470 42 H 3.392062 7.728174 4.621492 6.934236 6.071578 43 H 2.137780 7.850298 3.939589 6.552772 4.572898 44 H 2.797608 5.163372 2.683802 3.641946 2.564585 45 H 4.096522 4.613901 3.792833 2.552915 3.055819 46 H 4.260039 7.310677 6.159209 2.615238 3.063802 47 H 4.433247 8.530172 6.745740 3.861943 2.517264 48 H 3.079506 7.764837 5.621638 3.716988 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991239 7.242792 5.377134 42 H 11.087190 12.184125 13.834675 11.494208 9.442594 43 H 9.715100 11.114751 13.068663 11.478345 9.188131 44 H 5.965648 7.011457 8.965210 8.253513 6.074785 45 H 4.771471 5.428483 7.244058 6.627520 4.575451 46 H 5.813915 6.860717 8.424547 6.308422 3.967538 47 H 5.432664 7.011774 8.900370 7.515198 5.116865 48 H 6.732063 8.111575 9.907311 8.017841 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510142 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523816 6.455025 6.092636 4.758719 4.400693 47 H 4.916959 6.925607 6.014277 4.911068 4.845063 48 H 3.563136 5.188304 4.586000 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574308534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030235592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2836 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3336 928. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000256 -0.000003006 -0.000001871 2 9 -0.000000516 -0.000001591 -0.000000955 3 9 0.000002119 0.000002602 0.000001286 4 8 0.000000641 0.000000759 0.000000370 5 7 -0.000002064 0.000000677 0.000000835 6 7 -0.000002284 0.000001494 0.000001293 7 7 -0.000002785 0.000002223 0.000001836 8 7 0.000000413 -0.000000857 -0.000000672 9 7 0.000000172 0.000001978 0.000001282 10 6 -0.000002743 0.000002244 0.000001960 11 6 -0.000002389 0.000001044 0.000001142 12 6 -0.000001388 -0.000000317 0.000000031 13 6 0.000000060 -0.000000159 -0.000000121 14 6 0.000000774 -0.000001266 -0.000000974 15 6 0.000002276 -0.000001176 -0.000001147 16 6 0.000000428 -0.000001681 -0.000001061 17 6 -0.000000362 -0.000002552 -0.000001545 18 6 0.000000033 -0.000001377 -0.000000905 19 6 -0.000000093 0.000001554 0.000000707 20 6 0.000000023 -0.000000654 -0.000000478 21 6 -0.000000679 -0.000001078 -0.000000464 22 6 -0.000000578 -0.000000416 -0.000000153 23 6 0.000000193 0.000000663 0.000000493 24 6 0.000000793 0.000001114 0.000000715 25 6 0.000000824 0.000000418 0.000000134 26 6 0.000000538 0.000000145 0.000000014 27 6 0.000001142 0.000001233 0.000000626 28 6 0.000001459 0.000001577 0.000000720 29 6 0.000001120 0.000000834 0.000000339 30 6 0.000000428 -0.000000239 -0.000000198 31 6 0.000000171 -0.000000540 -0.000000402 32 1 -0.000003000 0.000003068 0.000002470 33 1 -0.000002302 0.000000695 0.000000814 34 1 0.000000557 0.000000470 0.000000168 35 1 0.000000359 -0.000002001 -0.000001318 36 1 -0.000000719 -0.000003130 -0.000001869 37 1 -0.000001311 -0.000001883 -0.000000958 38 1 -0.000001249 -0.000000664 -0.000000227 39 1 0.000001369 0.000001981 0.000000987 40 1 0.000001342 0.000000730 0.000000221 41 1 0.000001460 0.000001829 0.000000915 42 1 0.000001362 0.000001117 0.000000471 43 1 0.000000152 -0.000000836 -0.000000557 44 1 -0.000001832 -0.000001036 -0.000000301 45 1 -0.000001701 -0.000000635 -0.000000122 46 1 0.000002716 -0.000000438 -0.000000750 47 1 0.000002733 -0.000001938 -0.000001708 48 1 0.000002596 -0.000000978 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000037 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 85 DE= -9.09D-12 DEPred=-6.88D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00219 0.00280 0.00319 0.00436 0.00769 Eigenvalues --- 0.00871 0.00963 0.01515 0.01608 0.01656 Eigenvalues --- 0.01812 0.01904 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02234 Eigenvalues --- 0.02238 0.02243 0.02290 0.02309 0.02444 Eigenvalues --- 0.02492 0.02582 0.03059 0.03404 0.04685 Eigenvalues --- 0.04808 0.04897 0.05268 0.05528 0.05571 Eigenvalues --- 0.05637 0.06075 0.06257 0.06750 0.07295 Eigenvalues --- 0.07362 0.08470 0.08509 0.09375 0.12777 Eigenvalues --- 0.15313 0.15735 0.15800 0.15917 0.15989 Eigenvalues --- 0.15998 0.16002 0.16005 0.16009 0.16020 Eigenvalues --- 0.16041 0.16100 0.16192 0.17085 0.18598 Eigenvalues --- 0.19360 0.20641 0.21353 0.22016 0.22128 Eigenvalues --- 0.22624 0.22969 0.23442 0.23753 0.23984 Eigenvalues --- 0.24363 0.24732 0.24953 0.24980 0.25078 Eigenvalues --- 0.25229 0.25462 0.25821 0.25990 0.27572 Eigenvalues --- 0.28085 0.29419 0.29757 0.30253 0.30590 Eigenvalues --- 0.31927 0.33658 0.34399 0.34461 0.34603 Eigenvalues --- 0.34607 0.34836 0.34895 0.34987 0.35303 Eigenvalues --- 0.35364 0.35390 0.35430 0.35431 0.35457 Eigenvalues --- 0.35660 0.35918 0.36051 0.36690 0.37192 Eigenvalues --- 0.40804 0.41435 0.42295 0.42325 0.42941 Eigenvalues --- 0.43056 0.43817 0.45378 0.46420 0.46554 Eigenvalues --- 0.46823 0.47066 0.47213 0.47397 0.47812 Eigenvalues --- 0.48266 0.48537 0.49531 0.51711 0.52371 Eigenvalues --- 0.53237 0.54247 0.54959 0.56229 0.59581 Eigenvalues --- 0.64025 0.67578 1.25873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.01472088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19133286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 -0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.324660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984554 6.706574 2 9 0 -2.013901 10.796833 2.824173 3 9 0 2.464203 9.475781 0.054670 4 8 0 1.049262 8.394195 4.507852 5 7 0 1.082891 11.160495 5.095213 6 7 0 2.109123 10.876169 5.923593 7 7 0 2.699913 12.491229 4.453087 8 7 0 -0.529462 7.361489 6.476718 9 7 0 3.814898 4.263611 11.912355 10 6 0 3.051027 11.701013 5.500411 11 6 0 1.453083 12.115818 4.224248 12 6 0 -0.144417 10.404219 5.144751 13 6 0 -0.083994 9.167704 4.205084 14 6 0 -1.387623 8.322166 4.372804 15 6 0 -1.376702 7.099898 3.447590 16 6 0 -1.519712 7.874384 5.800287 17 6 0 -2.201393 7.296829 8.062142 18 6 0 -0.888187 7.035689 7.764750 19 6 0 3.015963 4.735906 11.210896 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089893 6.417041 10.052480 22 6 0 0.857207 5.852461 10.892010 23 6 0 2.034411 5.315570 10.349296 24 6 0 2.251709 5.350611 8.964502 25 6 0 1.295023 5.914502 8.134176 26 6 0 0.063126 9.644429 2.769076 27 6 0 1.203933 9.323241 2.033701 28 6 0 1.350972 9.800095 0.739052 29 6 0 0.394704 10.599307 0.128554 30 6 0 -0.748835 10.926076 0.851645 31 6 0 -0.893632 10.448156 2.145099 32 1 0 4.024544 11.737359 5.970473 33 1 0 0.791209 12.502589 3.462562 34 1 0 0.849605 7.941608 5.352549 35 1 0 -2.242407 8.956954 4.125580 36 1 0 -2.739532 7.104573 8.979821 37 1 0 -0.985674 6.851623 10.484767 38 1 0 0.697422 5.831981 11.965092 39 1 0 3.163607 4.934141 8.548907 40 1 0 1.454400 5.936751 7.061485 41 1 0 1.972784 8.705775 2.481420 42 1 0 0.543980 10.955170 -0.885130 43 1 0 -1.529222 11.547655 0.425439 44 1 0 -0.975078 11.057005 4.874437 45 1 0 -0.276061 10.079116 6.177952 46 1 0 -0.498539 6.482913 3.651310 47 1 0 -2.273886 6.495030 3.601595 48 1 0 -1.346521 7.412877 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893390 0.000000 3 F 8.733768 5.428512 0.000000 4 O 4.621836 4.241511 4.796114 0.000000 5 N 5.414373 3.857459 5.491207 2.828170 0.000000 6 N 5.918658 5.158684 6.044123 3.047594 1.349150 7 N 7.604259 5.267293 5.338029 4.417390 2.190420 8 N 2.553787 5.229363 7.394252 2.726772 4.352090 9 N 9.344814 12.619546 13.022895 8.918360 10.074934 10 C 7.199029 5.799422 5.912031 3.990901 2.080843 11 C 6.558823 3.964834 5.037612 3.754195 1.344717 12 C 4.052418 3.005694 5.794465 2.422954 1.442461 13 C 4.016653 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985709 5.900311 2.441686 3.831634 15 C 3.744827 3.802894 5.648830 2.946975 5.025207 16 C 1.735255 4.200261 7.172738 2.922365 4.250788 17 C 1.714922 6.302500 9.520253 4.940035 5.875126 18 C 2.541727 6.310526 8.754307 4.025746 5.293921 19 C 8.184068 11.505281 12.133929 7.885543 9.078199 20 C 3.979944 7.583910 9.423987 4.683238 5.988809 21 C 4.700434 8.667919 10.762691 5.995809 6.960624 22 C 6.075046 9.888381 11.539446 6.874211 7.863143 23 C 6.759569 10.151875 11.111768 6.676146 7.916687 24 C 6.290303 9.249887 9.820758 5.529107 7.077591 25 C 4.973006 7.936137 8.906633 4.399944 6.066362 26 C 5.254862 2.375945 3.627894 2.357729 2.957920 27 C 6.423559 3.626400 2.351194 2.647352 3.572536 28 C 7.602522 4.082106 1.346417 4.033787 4.571509 29 C 7.848566 3.620325 2.355970 4.946637 5.045417 30 C 6.926740 2.346904 3.614158 4.797022 4.627962 31 C 5.594082 1.355625 4.073139 3.684588 3.621773 32 H 7.994048 6.873617 6.522739 4.708324 3.122847 33 H 6.728638 3.344516 4.855327 4.247132 2.133505 34 H 4.076664 4.769137 5.747011 0.978883 3.237573 35 H 2.859032 2.265178 6.244491 3.361237 4.105288 36 H 2.451016 7.214661 10.599991 6.001382 6.793497 37 H 4.426875 8.677940 11.294901 6.499539 7.203654 38 H 6.776608 10.749764 12.580021 7.892982 8.702694 39 H 7.115646 9.692798 9.657521 5.724732 7.417875 40 H 4.911218 7.321498 7.914537 3.567101 5.593903 41 H 6.561616 4.514828 2.592975 2.248644 3.694520 42 H 8.887387 4.508521 2.599822 5.991507 6.008085 43 H 7.368716 2.559799 4.514153 5.767061 5.364682 44 H 4.108324 2.313099 6.128546 3.364951 2.072362 45 H 3.472948 3.844872 6.735550 2.717476 2.046571 46 H 4.221826 4.646545 5.538133 2.604294 5.144468 47 H 3.518542 4.379211 6.626843 3.933375 5.938469 48 H 4.646102 3.475040 4.927573 3.338100 5.216050 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429566 6.390475 0.000000 9 N 9.082999 11.161432 7.616853 0.000000 10 C 1.321603 1.358164 5.710039 9.849440 0.000000 11 C 2.203381 1.322076 5.622077 11.240210 2.086644 12 C 2.430592 3.595027 3.343741 9.959102 3.466848 13 C 3.268316 4.342517 2.936185 9.932448 4.233661 14 C 4.599468 5.839133 2.466941 10.019128 5.691196 15 C 5.704541 6.833466 3.156242 10.327124 6.707393 16 C 4.711089 6.398081 1.304307 8.879928 5.968641 17 C 5.997134 8.001866 2.305017 7.760174 7.317597 18 C 5.207976 7.321508 1.376174 6.856096 6.512287 19 C 8.153574 10.291399 6.471179 1.163359 9.006863 20 C 5.575660 7.805373 2.454857 5.389449 6.798386 21 C 6.462756 8.719632 3.724416 4.831541 7.648992 22 C 7.175661 9.430193 4.867733 3.509057 8.251530 23 C 7.107229 9.311190 5.075045 2.592278 8.082022 24 C 6.308666 8.458261 4.238822 3.509268 7.277805 25 C 5.492503 7.666647 2.858266 4.832168 6.595755 26 C 3.956547 4.229989 4.394267 11.252935 4.540626 27 C 4.285115 4.257644 5.156892 11.401964 4.591692 28 C 5.349037 4.780785 6.511808 12.710873 5.401317 29 C 6.049658 5.253089 7.185871 13.809299 6.093165 30 C 5.821947 5.226275 6.663021 13.695086 6.053966 31 C 4.845281 4.734398 5.331328 12.482714 5.328050 32 H 2.100638 2.150681 6.335889 9.550226 1.081672 33 H 3.230915 2.150446 6.104115 12.182875 3.146765 34 H 3.244091 4.993168 1.871395 8.084038 4.359043 35 H 5.084491 6.084808 3.317761 10.924846 6.118862 36 H 6.861117 8.893533 3.349020 7.722135 8.170932 37 H 6.824885 9.042669 4.066024 5.637491 8.040855 38 H 7.996027 10.236492 5.828111 3.490161 9.043069 39 H 6.581179 8.608155 4.881059 3.490928 7.422706 40 H 5.110902 7.163534 2.511481 5.648211 6.181658 41 H 4.071579 4.329648 4.902117 10.586252 4.387296 42 H 6.986746 5.958531 8.262181 14.807143 6.900486 43 H 6.627077 5.915900 7.425732 14.613903 6.837949 44 H 3.262778 3.967378 4.052496 10.891573 4.125059 45 H 2.527665 4.201174 2.745719 9.134518 3.762861 46 H 5.591411 6.853670 2.959018 9.579975 6.576258 47 H 6.617917 7.836971 3.472765 10.541406 7.685211 48 H 6.028827 6.809967 4.157437 11.270759 6.880033 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324808 1.554218 0.000000 14 C 4.741674 2.544878 1.562854 0.000000 15 C 5.811225 3.913747 2.553569 1.532997 0.000000 16 C 5.413979 2.953173 2.505721 1.501887 2.481021 17 C 7.162910 4.732673 4.781260 3.914684 4.691800 18 C 6.620001 4.331810 4.226516 3.661933 4.345186 19 C 10.281972 8.883462 8.850535 8.888888 9.227832 20 C 7.321844 5.299509 5.225501 4.916066 5.463558 21 C 8.296091 6.323478 6.462061 6.129627 6.763634 22 C 9.167539 7.399510 7.522744 7.323849 7.871839 23 C 9.170470 7.597956 7.554993 7.514545 7.902725 24 C 8.299147 6.772804 6.532823 6.569518 6.830937 25 C 7.332724 5.582671 5.284201 5.209737 5.523348 26 C 3.187047 2.502836 1.520207 2.534757 3.001354 27 C 3.557957 3.558819 2.529397 3.631765 3.688091 28 C 4.185642 4.691625 3.804264 4.784175 4.697600 29 C 4.493849 5.048856 4.347037 5.135729 5.138068 30 C 4.199807 4.366739 3.844403 4.425715 4.666131 31 C 3.551201 3.092114 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157500 6.596031 7.552777 33 H 1.080664 2.847510 3.526865 4.801227 5.821438 34 H 4.365923 2.663779 1.921353 2.471824 3.048572 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081217 5.685952 5.840078 4.953261 5.697623 37 H 8.535419 6.468727 6.753642 6.299219 7.052405 38 H 9.998914 8.254157 8.482652 8.257800 8.857620 39 H 8.555995 7.242448 6.880318 7.045016 7.164380 40 H 6.799323 5.117456 4.578727 4.582173 4.735852 41 H 3.864704 3.802708 2.723001 3.875155 3.838149 42 H 5.317831 6.094006 5.431360 6.189481 6.109387 43 H 4.862911 5.049459 4.694525 5.099561 5.379517 44 H 2.727598 1.090503 2.193518 2.810902 4.225623 45 H 3.309841 1.091112 2.181690 2.753362 4.188321 46 H 5.988882 4.210986 2.772475 2.166535 1.092402 47 H 6.772832 4.711446 3.507566 2.172246 1.092942 48 H 5.768954 4.233567 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590449 2.535608 1.466755 4.226090 0.000000 21 C 4.716925 3.032145 2.500742 3.716784 1.403211 22 C 5.971898 4.410146 3.771762 2.451246 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942887 3.760032 2.451169 2.424746 25 C 4.148603 3.760444 2.481923 3.717113 1.403004 26 C 3.850542 6.217380 5.715529 10.201822 6.704985 27 C 4.868737 7.214201 6.515733 10.418637 7.308209 28 C 6.129053 8.515473 7.875037 11.750648 8.692784 29 C 6.577139 8.977076 8.523888 12.808933 9.494790 30 C 5.864821 8.201989 7.933822 12.641439 9.044800 31 C 4.514053 6.830263 6.574605 11.406288 7.713079 32 H 6.759461 7.928157 7.032784 8.803386 7.107624 33 H 5.676760 7.563845 7.156549 11.194087 8.009229 34 H 2.412188 4.131128 3.107945 7.020673 3.706122 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824478 2.746870 2.727981 4.584389 2.163229 38 H 6.862354 5.077590 4.648219 2.673168 3.408995 39 H 6.175226 5.882386 4.631246 2.673440 3.409773 40 H 3.767013 4.026903 2.681410 4.593269 2.153018 41 H 4.889133 7.110087 6.236018 9.646338 6.839396 42 H 7.644925 10.048593 9.603846 13.824030 10.567395 43 H 6.510147 8.765875 8.639112 13.541962 9.826089 44 H 3.359004 5.079787 4.953024 9.799766 6.063347 45 H 2.559325 3.872751 3.486413 8.044740 4.415804 46 H 2.756281 4.797667 4.168666 8.517694 5.050029 47 H 2.702895 4.532617 4.420897 9.432840 5.596719 48 H 3.435155 5.726813 5.396809 10.189076 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967900 8.999536 8.949006 7.849208 6.649378 27 C 8.626750 9.520303 9.268238 8.057024 6.988819 28 C 10.013046 10.904595 10.627081 9.395066 8.353971 29 C 10.780098 11.772784 11.621966 10.443719 9.319226 30 C 10.267471 11.363532 11.376713 10.291138 9.073505 31 C 8.911934 10.034655 10.110674 9.076475 7.823891 32 H 7.867475 8.299733 8.023347 7.273081 6.785098 33 H 9.013172 9.971222 10.031246 9.140854 8.092015 34 H 5.029544 5.920323 5.767783 4.661048 3.470591 35 H 6.797986 8.064122 8.383644 7.524490 6.151322 36 H 2.940048 4.261547 5.278875 5.290473 4.290573 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173977 8.951198 8.567424 7.305154 6.340680 42 H 11.858657 12.838878 12.658547 11.460484 10.359551 43 H 11.003400 12.152342 12.248319 11.207783 9.956576 44 H 7.008920 8.164297 8.484998 7.726819 6.498046 45 H 5.334550 6.432049 6.740160 6.042619 4.862009 46 H 6.414540 7.393461 7.255450 6.089006 4.861692 47 H 6.811008 7.960326 8.092219 7.109956 5.798139 48 H 7.817979 8.910328 8.888747 7.764272 6.488129 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506553 5.411283 6.186174 6.971292 7.045972 33 H 3.029869 3.510020 3.877412 3.859444 3.416726 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761921 4.048134 5.009175 5.062401 4.102054 36 H 7.271802 8.289872 9.586884 10.019058 9.199674 37 H 8.272342 9.073246 10.446644 11.099628 10.462041 38 H 9.975159 10.539353 11.924639 12.764116 12.310570 39 H 8.075038 8.096445 9.378539 10.519661 10.509915 40 H 5.840145 6.067097 7.410080 8.421872 8.264969 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739669 3.977915 4.908334 4.960765 4.031275 45 H 3.453178 4.465036 5.683901 6.108661 5.413908 46 H 3.330013 3.685448 4.785983 5.491119 5.257610 47 H 4.009168 4.748926 5.679542 6.002373 5.433431 48 H 2.665078 3.207644 3.966900 4.283430 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362703 0.000000 33 H 2.965653 4.162889 0.000000 34 H 4.428250 4.986962 4.937410 0.000000 35 H 2.822266 7.099926 4.713168 3.478063 0.000000 36 H 7.829452 8.733361 8.487924 5.171038 5.219396 37 H 9.082598 8.327757 9.187062 5.558415 6.815501 38 H 10.966895 9.048684 10.807350 6.942579 8.936777 39 H 9.374130 7.326207 9.422345 4.961468 8.060635 40 H 7.073675 6.437624 7.516802 2.702904 5.604244 41 H 3.371253 5.057046 4.095676 3.176297 4.531467 42 H 3.392062 7.728224 4.621478 6.934235 6.071577 43 H 2.137780 7.850332 3.939596 6.552772 4.572900 44 H 2.797609 5.163370 2.683817 3.641945 2.564591 45 H 4.096522 4.613893 3.792839 2.552912 3.055814 46 H 4.260037 7.310677 6.159186 2.615244 3.063802 47 H 4.433248 8.530171 6.745733 3.861946 2.517265 48 H 3.079505 7.764849 5.621623 3.716993 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324837 0.000000 38 H 4.726942 2.462487 0.000000 39 H 6.304245 4.963953 4.307959 0.000000 40 H 4.757403 4.302303 4.962796 2.477708 0.000000 41 H 8.185291 8.731777 9.991260 7.242767 5.377101 42 H 11.087191 12.184150 13.834696 11.494185 9.442568 43 H 9.715106 11.114776 13.068683 11.478325 9.188110 44 H 5.965668 7.011502 8.965239 8.253479 6.074747 45 H 4.771485 5.428528 7.244088 6.627482 4.575404 46 H 5.813909 6.860714 8.424548 6.308444 3.967564 47 H 5.432650 7.011755 8.900358 7.515224 5.116897 48 H 6.732056 8.111574 9.907312 8.017857 5.634463 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465950 5.957392 4.510144 0.000000 45 H 4.539573 7.164292 6.067819 1.773145 0.000000 46 H 3.523804 6.455015 6.092632 4.758723 4.400693 47 H 4.916950 6.925599 6.014276 4.911074 4.845059 48 H 3.563129 5.188295 4.585997 4.420079 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573158737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029086071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000021 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2836 2429. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000163 -0.000003063 -0.000001871 2 9 -0.000000394 -0.000001654 -0.000000951 3 9 0.000002215 0.000002605 0.000001214 4 8 0.000000646 0.000000747 0.000000161 5 7 -0.000002201 0.000000869 0.000000680 6 7 -0.000001984 0.000001426 0.000001277 7 7 -0.000002836 0.000002090 0.000001821 8 7 0.000000296 -0.000000849 -0.000000652 9 7 0.000000032 0.000002060 0.000001144 10 6 -0.000002705 0.000002264 0.000002076 11 6 -0.000002447 0.000001139 0.000001284 12 6 -0.000001511 -0.000000616 -0.000000088 13 6 0.000000280 -0.000000020 -0.000000220 14 6 0.000000732 -0.000001383 -0.000000878 15 6 0.000002341 -0.000001003 -0.000000997 16 6 0.000000369 -0.000001680 -0.000001157 17 6 -0.000000492 -0.000002457 -0.000001644 18 6 0.000000096 -0.000001431 -0.000000815 19 6 0.000000393 0.000001274 0.000001127 20 6 0.000000058 -0.000000684 -0.000000288 21 6 -0.000000750 -0.000000964 -0.000000731 22 6 -0.000000540 -0.000000407 -0.000000148 23 6 -0.000000134 0.000000814 0.000000473 24 6 0.000000768 0.000001125 0.000000446 25 6 0.000000746 0.000000393 0.000000126 26 6 0.000000403 0.000000200 0.000000079 27 6 0.000001312 0.000001253 0.000000486 28 6 0.000001259 0.000001561 0.000000974 29 6 0.000001174 0.000000871 0.000000250 30 6 0.000000556 -0.000000263 -0.000000282 31 6 -0.000000038 -0.000000538 -0.000000226 32 1 -0.000002998 0.000003094 0.000002443 33 1 -0.000002313 0.000000703 0.000000846 34 1 0.000000608 0.000000304 0.000000408 35 1 0.000000314 -0.000001952 -0.000001355 36 1 -0.000000609 -0.000003158 -0.000001840 37 1 -0.000001288 -0.000001839 -0.000000965 38 1 -0.000001214 -0.000000648 -0.000000180 39 1 0.000001389 0.000001916 0.000001013 40 1 0.000001309 0.000000717 0.000000202 41 1 0.000001435 0.000001844 0.000000905 42 1 0.000001343 0.000001119 0.000000500 43 1 0.000000125 -0.000000838 -0.000000559 44 1 -0.000001869 -0.000000978 -0.000000465 45 1 -0.000001717 -0.000000544 -0.000000035 46 1 0.000002701 -0.000000446 -0.000000764 47 1 0.000002703 -0.000001993 -0.000001732 48 1 0.000002600 -0.000000979 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000060 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 86 DE= 5.00D-12 DEPred=-1.32D-11 R=-3.78D-01 Trust test=-3.78D-01 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00298 0.00329 0.00466 0.00684 Eigenvalues --- 0.00877 0.00966 0.01515 0.01610 0.01656 Eigenvalues --- 0.01812 0.01905 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02309 0.02442 Eigenvalues --- 0.02493 0.02608 0.03058 0.03405 0.04688 Eigenvalues --- 0.04813 0.04903 0.05266 0.05519 0.05560 Eigenvalues --- 0.05636 0.06068 0.06296 0.06722 0.07258 Eigenvalues --- 0.07330 0.08470 0.08503 0.09370 0.12759 Eigenvalues --- 0.15110 0.15726 0.15793 0.15910 0.15989 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16018 Eigenvalues --- 0.16038 0.16107 0.16165 0.17000 0.18577 Eigenvalues --- 0.19315 0.20686 0.21318 0.22014 0.22178 Eigenvalues --- 0.22681 0.22974 0.23422 0.23753 0.23975 Eigenvalues --- 0.24378 0.24729 0.24958 0.24985 0.25079 Eigenvalues --- 0.25227 0.25486 0.25824 0.25988 0.27606 Eigenvalues --- 0.27958 0.29410 0.29766 0.30268 0.30581 Eigenvalues --- 0.31925 0.33682 0.34397 0.34462 0.34600 Eigenvalues --- 0.34612 0.34838 0.34892 0.34980 0.35302 Eigenvalues --- 0.35365 0.35390 0.35420 0.35431 0.35456 Eigenvalues --- 0.35659 0.35919 0.36051 0.36698 0.37185 Eigenvalues --- 0.40958 0.41444 0.42179 0.42307 0.42900 Eigenvalues --- 0.43011 0.43751 0.45378 0.46356 0.46526 Eigenvalues --- 0.46823 0.47023 0.47205 0.47344 0.47812 Eigenvalues --- 0.48256 0.48409 0.49525 0.51711 0.52307 Eigenvalues --- 0.53213 0.54220 0.55003 0.56242 0.59548 Eigenvalues --- 0.63912 0.67572 1.25902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.44408770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33923571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 -0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00001 0.00001 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10986 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D11 3.13983 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0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.826445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984562 6.706576 2 9 0 -2.013902 10.796819 2.824170 3 9 0 2.464225 9.475804 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082879 11.160501 5.095209 6 7 0 2.109127 10.876172 5.923569 7 7 0 2.699879 12.491262 4.453081 8 7 0 -0.529462 7.361479 6.476717 9 7 0 3.814891 4.263591 11.912351 10 6 0 3.051017 11.701032 5.500387 11 6 0 1.453049 12.115842 4.224255 12 6 0 -0.144421 10.404213 5.144752 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387619 8.322158 4.372803 15 6 0 -1.376693 7.099889 3.447590 16 6 0 -1.519711 7.874378 5.800286 17 6 0 -2.201389 7.296839 8.062146 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015957 4.735890 11.210893 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089873 6.417078 10.052484 22 6 0 0.857226 5.852494 10.892014 23 6 0 2.034406 5.315558 10.349294 24 6 0 2.251684 5.350559 8.964496 25 6 0 1.295000 5.914455 8.134171 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323248 2.033709 28 6 0 1.350988 9.800107 0.739063 29 6 0 0.394717 10.599316 0.128562 30 6 0 -0.748827 10.926074 0.851649 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024540 11.737381 5.970435 33 1 0 0.791160 12.502619 3.462585 34 1 0 0.849608 7.941600 5.352551 35 1 0 -2.242404 8.956943 4.125575 36 1 0 -2.739525 7.104589 8.979828 37 1 0 -0.985636 6.851697 10.484774 38 1 0 0.697456 5.832046 11.965098 39 1 0 3.163564 4.934054 8.548897 40 1 0 1.454360 5.936675 7.061477 41 1 0 1.972798 8.705786 2.481430 42 1 0 0.543997 10.955182 -0.885120 43 1 0 -1.529217 11.547650 0.425440 44 1 0 -0.975087 11.056993 4.874437 45 1 0 -0.276061 10.079112 6.177954 46 1 0 -0.498530 6.482906 3.651314 47 1 0 -2.273876 6.495020 3.601590 48 1 0 -1.346506 7.412867 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893380 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796115 0.000000 5 N 5.414361 3.857453 5.491193 2.828178 0.000000 6 N 5.918659 5.158677 6.044081 3.047588 1.349151 7 N 7.604247 5.267278 5.338015 4.417411 2.190420 8 N 2.553787 5.229361 7.394255 2.726772 4.352100 9 N 9.344813 12.619545 13.022890 8.918357 10.074952 10 C 7.199027 5.799409 5.911990 3.990907 2.080843 11 C 6.558806 3.964822 5.037617 3.754220 1.344717 12 C 4.052405 3.005695 5.794459 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744836 3.802891 5.648842 2.946972 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250790 17 C 1.714922 6.302492 9.520255 4.940031 5.875118 18 C 2.541726 6.310521 8.754308 4.025743 5.293923 19 C 8.184067 11.505281 12.133926 7.885541 9.078216 20 C 3.979944 7.583906 9.423987 4.683236 5.988817 21 C 4.700435 8.667903 10.762676 5.995792 6.960602 22 C 6.075047 9.888369 11.539432 6.874197 7.863129 23 C 6.759567 10.151873 11.111766 6.676143 7.916702 24 C 6.290301 9.249896 9.820771 5.529119 7.077635 25 C 4.973003 7.936147 8.906648 4.399959 6.066406 26 C 5.254858 2.375945 3.627894 2.357729 2.957913 27 C 6.423559 3.626400 2.351194 2.647352 3.572526 28 C 7.602523 4.082106 1.346418 4.033787 4.571495 29 C 7.848565 3.620325 2.355970 4.946637 5.045402 30 C 6.926736 2.346904 3.614158 4.797022 4.627949 31 C 5.594077 1.355625 4.073139 3.684588 3.621764 32 H 7.994052 6.873604 6.522683 4.708325 3.122848 33 H 6.728612 3.344503 4.855361 4.247163 2.133505 34 H 4.076662 4.769138 5.747012 0.978883 3.237586 35 H 2.859032 2.265174 6.244495 3.361237 4.105286 36 H 2.451018 7.214653 10.599992 6.001378 6.793486 37 H 4.426877 8.677913 11.294875 6.499512 7.203607 38 H 6.776610 10.749745 12.579999 7.892961 8.702664 39 H 7.115643 9.692816 9.657546 5.724756 7.417941 40 H 4.911213 7.321518 7.914568 3.567137 5.593976 41 H 6.561618 4.514828 2.592975 2.248645 3.694513 42 H 8.887387 4.508521 2.599822 5.991507 6.008069 43 H 7.368711 2.559799 4.514153 5.767061 5.364669 44 H 4.108303 2.313098 6.128541 3.364951 2.072361 45 H 3.472937 3.844875 6.735545 2.717477 2.046572 46 H 4.221833 4.646544 5.538149 2.604292 5.144472 47 H 3.518557 4.379206 6.626855 3.933373 5.938470 48 H 4.646110 3.475038 4.927584 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429581 6.390493 0.000000 9 N 9.083026 11.161474 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849482 0.000000 11 C 2.203381 1.322076 5.622090 11.240238 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268308 4.342522 2.936185 9.932446 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704535 6.833472 3.156238 10.327115 6.707392 16 C 4.711097 6.398086 1.304307 8.879926 5.968649 17 C 5.997140 8.001862 2.305017 7.760174 7.317601 18 C 5.207988 7.321518 1.376173 6.856095 6.512303 19 C 8.153601 10.291439 6.471178 1.163359 9.006904 20 C 5.575678 7.805393 2.454857 5.389448 6.798410 21 C 6.462744 8.719618 3.724412 4.831542 7.648984 22 C 7.175656 9.430189 4.867729 3.509057 8.251531 23 C 7.107254 9.311224 5.075044 2.592278 8.082059 24 C 6.308721 8.458332 4.238823 3.509268 7.277877 25 C 5.492559 7.666713 2.858268 4.832167 6.595824 26 C 3.956526 4.229984 4.394268 11.252932 4.540609 27 C 4.285083 4.257639 5.156894 11.401961 4.591665 28 C 5.349000 4.780769 6.511810 12.710869 5.401280 29 C 6.049625 5.253065 7.185872 13.809296 6.093128 30 C 5.821922 5.226251 6.663021 13.695084 6.053937 31 C 4.845263 4.734383 5.331327 12.482712 5.328029 32 H 2.100639 2.150681 6.335911 9.550280 1.081672 33 H 3.230915 2.150446 6.104126 12.182900 3.146765 34 H 3.244097 4.993192 1.871396 8.084035 4.359058 35 H 5.084491 6.084803 3.317761 10.924846 6.118860 36 H 6.861121 8.893525 3.349020 7.722132 8.170935 37 H 6.824847 9.042622 4.066017 5.637493 8.040816 38 H 7.996005 10.236466 5.828107 3.490162 9.043049 39 H 6.581258 8.608258 4.881063 3.490926 7.422808 40 H 5.110987 7.163634 2.511487 5.648211 6.181758 41 H 4.071546 4.329651 4.902120 10.586248 4.387272 42 H 6.986711 5.958504 8.262182 14.807140 6.900446 43 H 6.627055 5.915872 7.425731 14.613901 6.837920 44 H 3.262783 3.967372 4.052493 10.891576 4.125059 45 H 2.527675 4.201175 2.745724 9.134521 3.762867 46 H 5.591405 6.853684 2.959011 9.579962 6.576260 47 H 6.617915 7.836976 3.472763 10.541399 7.685212 48 H 6.028815 6.809967 4.157433 11.270748 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953170 2.505720 1.501887 2.481021 17 C 7.162898 4.732660 4.781255 3.914684 4.691806 18 C 6.620003 4.331805 4.226513 3.661932 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227824 20 C 7.321855 5.299507 5.225499 4.916064 5.463555 21 C 8.296070 6.323453 6.462045 6.129621 6.763636 22 C 9.167527 7.399491 7.522731 7.323844 7.871838 23 C 9.170493 7.597957 7.554991 7.514543 7.902718 24 C 8.299203 6.772827 6.532834 6.569519 6.830924 25 C 7.332778 5.582696 5.284215 5.209739 5.523336 26 C 3.187052 2.502833 1.520207 2.534758 3.001356 27 C 3.557967 3.558815 2.529397 3.631769 3.688099 28 C 4.185644 4.691619 3.804263 4.784179 4.697610 29 C 4.493843 5.048851 4.347037 5.135732 5.138076 30 C 4.199796 4.366736 3.844403 4.425716 4.666135 31 C 3.551194 3.092112 2.557070 3.118737 3.625007 32 H 3.131285 4.454136 5.157495 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801232 5.821452 34 H 4.365947 2.663782 1.921354 2.471824 3.048568 35 H 4.862588 2.744967 2.170136 1.093037 2.158187 36 H 8.081201 5.685938 5.840072 4.953262 5.697630 37 H 8.535368 6.468682 6.753614 6.299209 7.052410 38 H 9.998883 8.254126 8.482631 8.257794 8.857622 39 H 8.556078 7.242487 6.880339 7.045019 7.164364 40 H 6.799408 5.117503 4.578757 4.582177 4.735832 41 H 3.864721 3.802704 2.723001 3.875160 3.838158 42 H 5.317822 6.094001 5.431359 6.189484 6.109395 43 H 4.862895 5.049457 4.694525 5.099561 5.379519 44 H 2.727589 1.090503 2.193516 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988898 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418635 7.308208 28 C 6.129056 8.515473 7.875036 11.750645 8.692783 29 C 6.577140 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759472 7.928168 7.032805 8.803438 7.107656 33 H 5.676758 7.563825 7.156546 11.194109 8.009235 34 H 2.412189 4.131125 3.107942 7.020671 3.706119 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408994 39 H 6.175228 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646335 6.839396 42 H 7.644926 10.048591 9.603845 13.824027 10.567393 43 H 6.510145 8.765870 8.639108 13.541960 9.826086 44 H 3.358995 5.079770 4.953014 9.799768 6.063342 45 H 2.559326 3.872739 3.486408 8.044743 4.415802 46 H 2.756281 4.797671 4.168664 8.517683 5.050024 47 H 2.702898 4.532629 4.420901 9.432834 5.596719 48 H 3.435155 5.726818 5.396808 10.189067 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949004 7.849219 6.649390 27 C 8.626734 9.520289 9.268236 8.057036 6.988834 28 C 10.013031 10.904580 10.627078 9.395078 8.353984 29 C 10.780082 11.772770 11.621964 10.443730 9.319238 30 C 10.267456 11.363519 11.376711 10.291148 9.073516 31 C 8.911918 10.034642 10.110672 9.076485 7.823903 32 H 7.867474 8.299742 8.023394 7.273164 6.785176 33 H 9.013146 9.971205 10.031265 9.140904 8.092063 34 H 5.029529 5.920310 5.767780 4.661058 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151326 36 H 2.940054 4.261550 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084695 41 H 8.173962 8.951184 8.567422 7.305167 6.340695 42 H 11.858642 12.838864 12.658545 11.460495 10.359564 43 H 11.003384 12.152328 12.248317 11.207793 9.956587 44 H 7.008893 8.164276 8.484997 7.726838 6.498066 45 H 5.334524 6.432029 6.740162 6.042642 4.862035 46 H 6.414539 7.393458 7.255439 6.088989 4.861676 47 H 6.811019 7.960334 8.092214 7.109940 5.798122 48 H 7.817978 8.910325 8.888739 7.764259 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506531 5.411248 6.186127 6.971247 7.045937 33 H 3.029891 3.510054 3.877442 3.859461 3.416730 34 H 3.192568 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102054 36 H 7.271798 8.289871 9.586883 10.019056 9.199670 37 H 8.272314 9.073220 10.446617 11.099601 10.462013 38 H 9.975138 10.539332 11.924617 12.764094 12.310549 39 H 8.075059 8.096469 9.378562 10.519684 10.509936 40 H 5.840172 6.067127 7.410109 8.421898 8.264993 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960762 4.031273 45 H 3.453177 4.465033 5.683896 6.108658 5.413907 46 H 3.330017 3.685459 4.785995 5.491130 5.257616 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207651 3.966909 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362679 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986976 4.937437 0.000000 35 H 2.822264 7.099925 4.713161 3.478064 0.000000 36 H 7.829446 8.733372 8.487899 5.171034 5.219398 37 H 9.082571 8.327726 9.187005 5.558391 6.815492 38 H 10.966874 9.048671 10.807315 6.942560 8.936771 39 H 9.374149 7.326323 9.422423 4.961487 8.060640 40 H 7.073699 6.437732 7.516880 2.702939 5.604249 41 H 3.371253 5.057012 4.095715 3.176299 4.531470 42 H 3.392062 7.728173 4.621493 6.934236 6.071578 43 H 2.137780 7.850298 3.939590 6.552772 4.572898 44 H 2.797607 5.163372 2.683801 3.641946 2.564585 45 H 4.096522 4.613902 3.792832 2.552916 3.055819 46 H 4.260040 7.310676 6.159210 2.615238 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517264 48 H 3.079506 7.764836 5.621639 3.716988 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304235 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731751 9.991238 7.242792 5.377135 42 H 11.087190 12.184123 13.834674 11.494208 9.442594 43 H 9.715101 11.114749 13.068662 11.478345 9.188132 44 H 5.965649 7.011455 8.965208 8.253513 6.074785 45 H 4.771471 5.428480 7.244056 6.627520 4.575452 46 H 5.813915 6.860718 8.424548 6.308423 3.967538 47 H 5.432664 7.011775 8.900372 7.515199 5.116865 48 H 6.732063 8.111575 9.907311 8.017841 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510142 0.000000 45 H 4.539569 7.164288 6.067819 1.773146 0.000000 46 H 3.523817 6.455026 6.092636 4.758719 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845063 48 H 3.563136 5.188304 4.586000 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574957971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030885017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000024 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 368. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000346 -0.000002980 -0.000001869 2 9 -0.000000512 -0.000001592 -0.000000955 3 9 0.000002147 0.000002592 0.000001268 4 8 0.000000644 0.000000748 0.000000395 5 7 -0.000001906 0.000000609 0.000001007 6 7 -0.000002470 0.000001562 0.000001133 7 7 -0.000002613 0.000002326 0.000001812 8 7 0.000000303 -0.000000843 -0.000000635 9 7 0.000000101 0.000002010 0.000001226 10 6 -0.000002773 0.000002179 0.000002022 11 6 -0.000002616 0.000000893 0.000001145 12 6 -0.000001290 -0.000000192 0.000000045 13 6 0.000000001 -0.000000164 -0.000000136 14 6 0.000000810 -0.000001211 -0.000001011 15 6 0.000002245 -0.000001196 -0.000001168 16 6 0.000000572 -0.000001765 -0.000000980 17 6 -0.000000312 -0.000002574 -0.000001510 18 6 0.000000121 -0.000001370 -0.000001012 19 6 0.000000218 0.000001387 0.000000978 20 6 0.000000009 -0.000000646 -0.000000510 21 6 -0.000000698 -0.000001077 -0.000000522 22 6 -0.000000790 -0.000000318 -0.000000082 23 6 0.000000126 0.000000699 0.000000381 24 6 0.000000794 0.000001139 0.000000511 25 6 0.000000755 0.000000473 0.000000132 26 6 0.000000544 0.000000142 -0.000000017 27 6 0.000001084 0.000001229 0.000000689 28 6 0.000001460 0.000001576 0.000000713 29 6 0.000001116 0.000000847 0.000000318 30 6 0.000000384 -0.000000239 -0.000000138 31 6 0.000000231 -0.000000572 -0.000000429 32 1 -0.000002973 0.000003079 0.000002478 33 1 -0.000002293 0.000000729 0.000000784 34 1 0.000000567 0.000000489 0.000000145 35 1 0.000000363 -0.000002002 -0.000001317 36 1 -0.000000751 -0.000003124 -0.000001862 37 1 -0.000001294 -0.000001906 -0.000000943 38 1 -0.000001234 -0.000000684 -0.000000183 39 1 0.000001410 0.000001966 0.000000998 40 1 0.000001360 0.000000719 0.000000260 41 1 0.000001461 0.000001833 0.000000909 42 1 0.000001366 0.000001118 0.000000459 43 1 0.000000154 -0.000000835 -0.000000561 44 1 -0.000001825 -0.000001058 -0.000000274 45 1 -0.000001703 -0.000000636 -0.000000168 46 1 0.000002720 -0.000000433 -0.000000747 47 1 0.000002739 -0.000001937 -0.000001708 48 1 0.000002596 -0.000000985 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000053 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 87 DE= -5.00D-12 DEPred=-1.83D-11 R= 2.74D-01 Trust test= 2.74D-01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00202 0.00274 0.00319 0.00432 0.00811 Eigenvalues --- 0.00869 0.00965 0.01505 0.01610 0.01656 Eigenvalues --- 0.01812 0.01905 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02234 Eigenvalues --- 0.02238 0.02243 0.02290 0.02311 0.02446 Eigenvalues --- 0.02492 0.02579 0.03061 0.03406 0.04685 Eigenvalues --- 0.04809 0.04900 0.05270 0.05532 0.05571 Eigenvalues --- 0.05637 0.06081 0.06256 0.06752 0.07311 Eigenvalues --- 0.07383 0.08473 0.08518 0.09375 0.12788 Eigenvalues --- 0.15315 0.15758 0.15811 0.15936 0.15990 Eigenvalues --- 0.15998 0.16002 0.16005 0.16010 0.16020 Eigenvalues --- 0.16042 0.16107 0.16191 0.17103 0.18595 Eigenvalues --- 0.19378 0.20629 0.21400 0.22017 0.22118 Eigenvalues --- 0.22612 0.22971 0.23445 0.23754 0.23991 Eigenvalues --- 0.24379 0.24725 0.24953 0.24986 0.25078 Eigenvalues --- 0.25214 0.25468 0.25821 0.25996 0.27656 Eigenvalues --- 0.28091 0.29429 0.29775 0.30270 0.30609 Eigenvalues --- 0.31941 0.33683 0.34396 0.34459 0.34599 Eigenvalues --- 0.34606 0.34848 0.34897 0.34989 0.35303 Eigenvalues --- 0.35366 0.35390 0.35416 0.35430 0.35459 Eigenvalues --- 0.35660 0.35919 0.36055 0.36703 0.37199 Eigenvalues --- 0.41111 0.41438 0.42247 0.42317 0.42874 Eigenvalues --- 0.43187 0.43827 0.45379 0.46267 0.46548 Eigenvalues --- 0.46818 0.47006 0.47241 0.47411 0.47812 Eigenvalues --- 0.48299 0.48516 0.49496 0.51789 0.52337 Eigenvalues --- 0.53495 0.54218 0.54836 0.56228 0.59614 Eigenvalues --- 0.64232 0.67671 1.25978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.76967381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02455531D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -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 0.000244 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.865041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995389 7.984548 6.706570 2 9 0 -2.013902 10.796841 2.824175 3 9 0 2.464188 9.475770 0.054658 4 8 0 1.049260 8.394197 4.507848 5 7 0 1.082898 11.160489 5.095218 6 7 0 2.109117 10.876164 5.923613 7 7 0 2.699936 12.491207 4.453101 8 7 0 -0.529461 7.361494 6.476717 9 7 0 3.814903 4.263627 11.912359 10 6 0 3.051032 11.700998 5.500437 11 6 0 1.453107 12.115802 4.224249 12 6 0 -0.144416 10.404222 5.144749 13 6 0 -0.083996 9.167707 4.205081 14 6 0 -1.387625 8.322170 4.372803 15 6 0 -1.376707 7.099902 3.447588 16 6 0 -1.519712 7.874386 5.800286 17 6 0 -2.201394 7.296822 8.062138 18 6 0 -0.888187 7.035689 7.764747 19 6 0 3.015968 4.735919 11.210898 20 6 0 0.111702 6.450428 8.664226 21 6 0 -0.089901 6.417027 10.052477 22 6 0 0.857200 5.852450 10.892008 23 6 0 2.034415 5.315579 10.349296 24 6 0 2.251722 5.350637 8.964505 25 6 0 1.295035 5.914525 8.134178 26 6 0 0.063122 9.644431 2.769073 27 6 0 1.203925 9.323237 2.033694 28 6 0 1.350961 9.800089 0.739043 29 6 0 0.394693 10.599304 0.128548 30 6 0 -0.748842 10.926078 0.851643 31 6 0 -0.893636 10.448160 2.145098 32 1 0 4.024543 11.737342 5.970511 33 1 0 0.791246 12.502570 3.462551 34 1 0 0.849604 7.941612 5.352546 35 1 0 -2.242409 8.956958 4.125581 36 1 0 -2.739535 7.104562 8.979815 37 1 0 -0.985691 6.851593 10.484763 38 1 0 0.697407 5.831957 11.965088 39 1 0 3.163628 4.934183 8.548911 40 1 0 1.454419 5.936786 7.061488 41 1 0 1.972776 8.705769 2.481411 42 1 0 0.543967 10.955164 -0.885138 43 1 0 -1.529229 11.547659 0.425439 44 1 0 -0.975072 11.057013 4.874435 45 1 0 -0.276064 10.079118 6.177950 46 1 0 -0.498544 6.482917 3.651306 47 1 0 -2.273890 6.495034 3.601595 48 1 0 -1.346527 7.412881 2.400682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893394 0.000000 3 F 8.733766 5.428512 0.000000 4 O 4.621837 4.241510 4.796115 0.000000 5 N 5.414377 3.857465 5.491218 2.828162 0.000000 6 N 5.918652 5.158691 6.044155 3.047597 1.349150 7 N 7.604264 5.267309 5.338046 4.417377 2.190420 8 N 2.553788 5.229363 7.394251 2.726771 4.352080 9 N 9.344815 12.619546 13.022900 8.918362 10.074918 10 C 7.199026 5.799434 5.912066 3.990897 2.080843 11 C 6.558833 3.964847 5.037613 3.754179 1.344717 12 C 4.052425 3.005693 5.794469 2.422953 1.442460 13 C 4.016656 2.878457 4.879975 1.405081 2.474906 14 C 2.854009 2.985711 5.900307 2.441686 3.831633 15 C 3.744823 3.802897 5.648822 2.946976 5.025207 16 C 1.735255 4.200262 7.172735 2.922365 4.250785 17 C 1.714922 6.302503 9.520252 4.940036 5.875126 18 C 2.541727 6.310527 8.754307 4.025747 5.293915 19 C 8.184068 11.505281 12.133933 7.885545 9.078183 20 C 3.979944 7.583910 9.423987 4.683239 5.988799 21 C 4.700434 8.667924 10.762698 5.995815 6.960626 22 C 6.075045 9.888385 11.539454 6.874217 7.863141 23 C 6.759569 10.151874 11.111772 6.676147 7.916672 24 C 6.290304 9.249883 9.820755 5.529101 7.077564 25 C 4.973007 7.936133 8.906628 4.399937 6.066335 26 C 5.254863 2.375945 3.627894 2.357730 2.957925 27 C 6.423558 3.626400 2.351194 2.647352 3.572543 28 C 7.602521 4.082107 1.346417 4.033788 4.571521 29 C 7.848565 3.620325 2.355971 4.946637 5.045429 30 C 6.926741 2.346904 3.614158 4.797022 4.627974 31 C 5.594084 1.355626 4.073139 3.684589 3.621782 32 H 7.994041 6.873629 6.522785 4.708323 3.122847 33 H 6.728654 3.344530 4.855305 4.247110 2.133505 34 H 4.076665 4.769136 5.747011 0.978883 3.237563 35 H 2.859033 2.265180 6.244488 3.361236 4.105290 36 H 2.451016 7.214664 10.599990 6.001384 6.793499 37 H 4.426874 8.677949 11.294912 6.499551 7.203668 38 H 6.776607 10.749770 12.580033 7.892991 8.702699 39 H 7.115648 9.692790 9.657513 5.724722 7.417838 40 H 4.911221 7.321489 7.914525 3.567086 5.593864 41 H 6.561615 4.514828 2.592975 2.248645 3.694525 42 H 8.887386 4.508521 2.599822 5.991508 6.008099 43 H 7.368718 2.559800 4.514153 5.767061 5.364694 44 H 4.108339 2.313098 6.128547 3.364951 2.072363 45 H 3.472951 3.844868 6.735555 2.717477 2.046570 46 H 4.221821 4.646547 5.538125 2.604295 5.144465 47 H 3.518535 4.379215 6.626834 3.933375 5.938468 48 H 4.646098 3.475043 4.927564 3.338102 5.216051 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429551 6.390460 0.000000 9 N 9.082975 11.161395 7.616855 0.000000 10 C 1.321603 1.358164 5.710022 9.849403 0.000000 11 C 2.203381 1.322076 5.622066 11.240185 2.086644 12 C 2.430590 3.595028 3.343739 9.959099 3.466848 13 C 3.268321 4.342515 2.936184 9.932449 4.233664 14 C 4.599467 5.839132 2.466941 10.019130 5.691196 15 C 5.704544 6.833465 3.156245 10.327130 6.707395 16 C 4.711081 6.398076 1.304307 8.879929 5.968633 17 C 5.997123 8.001863 2.305017 7.760174 7.317586 18 C 5.207961 7.321496 1.376174 6.856097 6.512270 19 C 8.153550 10.291365 6.471180 1.163359 9.006827 20 C 5.575640 7.805353 2.454857 5.389449 6.798361 21 C 6.462747 8.719625 3.724418 4.831541 7.648980 22 C 7.175650 9.430180 4.867734 3.509057 8.251512 23 C 7.107205 9.311158 5.075046 2.592278 8.081988 24 C 6.308630 8.458214 4.238822 3.509269 7.277757 25 C 5.492467 7.666604 2.858265 4.832168 6.595710 26 C 3.956562 4.229997 4.394267 11.252937 4.540641 27 C 4.285140 4.257653 5.156891 11.401968 4.591716 28 C 5.349066 4.780803 6.511807 12.710877 5.401349 29 C 6.049684 5.253114 7.185870 13.809302 6.093197 30 C 5.821967 5.226299 6.663021 13.695088 6.053993 31 C 4.845296 4.734414 5.331328 12.482715 5.328068 32 H 2.100638 2.150681 6.335869 9.550179 1.081672 33 H 3.230914 2.150446 6.104107 12.182854 3.146765 34 H 3.244085 4.993150 1.871394 8.084041 4.359030 35 H 5.084491 6.084814 3.317761 10.924847 6.118864 36 H 6.861106 8.893533 3.349021 7.722136 8.170922 37 H 6.824887 9.042678 4.066026 5.637491 8.040856 38 H 7.996022 10.236488 5.828113 3.490160 9.043059 39 H 6.581134 8.608094 4.881059 3.490929 7.422645 40 H 5.110856 7.163479 2.511480 5.648211 6.181601 41 H 4.071604 4.329649 4.902116 10.586257 4.387317 42 H 6.986775 5.958559 8.262180 14.807147 6.900522 43 H 6.627095 5.915926 7.425732 14.613905 6.837976 44 H 3.262775 3.967381 4.052499 10.891572 4.125058 45 H 2.527659 4.201173 2.745715 9.134517 3.762857 46 H 5.591413 6.853663 2.959021 9.579982 6.576256 47 H 6.617917 7.836970 3.472768 10.541413 7.685210 48 H 6.028835 6.809969 4.157440 11.270766 6.880040 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.324802 1.554218 0.000000 14 C 4.741673 2.544879 1.562854 0.000000 15 C 5.811222 3.913748 2.553570 1.532998 0.000000 16 C 5.413977 2.953174 2.505721 1.501887 2.481021 17 C 7.162914 4.732679 4.781263 3.914684 4.691797 18 C 6.619994 4.331812 4.226517 3.661934 4.345186 19 C 10.281949 8.883459 8.850536 8.888890 9.227838 20 C 7.321832 5.299509 5.225502 4.916066 5.463560 21 C 8.296092 6.323487 6.462067 6.129629 6.763634 22 C 9.167534 7.399516 7.522750 7.323851 7.871840 23 C 9.170450 7.597953 7.554994 7.514547 7.902730 24 C 8.299112 6.772793 6.532818 6.569519 6.830944 25 C 7.332691 5.582659 5.284195 5.209737 5.523354 26 C 3.187047 2.502837 1.520207 2.534756 3.001353 27 C 3.557954 3.558822 2.529398 3.631762 3.688086 28 C 4.185645 4.691628 3.804264 4.784172 4.697594 29 C 4.493859 5.048858 4.347037 5.135727 5.138063 30 C 4.199821 4.366741 3.844403 4.425714 4.666129 31 C 3.551211 3.092114 2.557070 3.118738 3.625006 32 H 3.131285 4.454134 5.157504 6.596031 7.552780 33 H 1.080664 2.847511 3.526855 4.801226 5.821431 34 H 4.365906 2.663776 1.921352 2.471823 3.048573 35 H 4.862598 2.744968 2.170134 1.093037 2.158187 36 H 8.081223 5.685958 5.840080 4.953261 5.697619 37 H 8.535435 6.468744 6.753653 6.299222 7.052402 38 H 9.998919 8.254168 8.482660 8.257803 8.857621 39 H 8.555947 7.242430 6.880309 7.045015 7.164390 40 H 6.799276 5.117435 4.578715 4.582172 4.735862 41 H 3.864694 3.802711 2.723001 3.875152 3.838143 42 H 5.317843 6.094009 5.431360 6.189478 6.109381 43 H 4.862929 5.049460 4.694526 5.099561 5.379516 44 H 2.727604 1.090503 2.193519 2.810908 4.225628 45 H 3.309843 1.091112 2.181689 2.753359 4.188319 46 H 5.988873 4.210987 2.772475 2.166536 1.092402 47 H 6.772830 4.711447 3.507565 2.172246 1.092942 48 H 5.768952 4.233568 2.815894 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726390 6.610127 5.692743 0.000000 20 C 3.590449 2.535608 1.466755 4.226090 0.000000 21 C 4.716926 3.032143 2.500742 3.716784 1.403211 22 C 5.971899 4.410145 3.771762 2.451247 2.424120 23 C 6.314492 5.205622 4.263833 1.428919 2.797172 24 C 5.532206 4.942889 3.760032 2.451170 2.424746 25 C 4.148603 3.760446 2.481923 3.717113 1.403004 26 C 3.850542 6.217382 5.715530 10.201823 6.704986 27 C 4.868735 7.214201 6.515733 10.418640 7.308210 28 C 6.129052 8.515473 7.875037 11.750651 8.692785 29 C 6.577137 8.977076 8.523888 12.808936 9.494790 30 C 5.864821 8.201990 7.933823 12.641441 9.044801 31 C 4.514054 6.830265 6.574606 11.406289 7.713079 32 H 6.759450 7.928140 7.032761 8.803340 7.107593 33 H 5.676761 7.563855 7.156548 11.194067 8.009221 34 H 2.412188 4.131129 3.107945 7.020676 3.706123 35 H 2.121058 4.272495 4.332289 9.781074 5.694193 36 H 3.491418 1.081060 2.215541 6.611657 2.942285 37 H 4.824480 2.746866 2.727981 4.584389 2.163229 38 H 6.862355 5.077588 4.648219 2.673168 3.408995 39 H 6.175226 5.882387 4.631247 2.673441 3.409773 40 H 3.767013 4.026906 2.681411 4.593269 2.153018 41 H 4.889131 7.110087 6.236017 9.646341 6.839397 42 H 7.644923 10.048592 9.603846 13.824033 10.567395 43 H 6.510147 8.765877 8.639112 13.541963 9.826090 44 H 3.359010 5.079799 4.953030 9.799766 6.063351 45 H 2.559322 3.872755 3.486414 8.044739 4.415804 46 H 2.756282 4.797664 4.168666 8.517701 5.050032 47 H 2.702895 4.532611 4.420896 9.432846 5.596720 48 H 3.435155 5.726810 5.396809 10.189082 6.502671 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967906 8.999542 8.949008 7.849204 6.649373 27 C 8.626757 9.520310 9.268240 8.057020 6.988814 28 C 10.013054 10.904602 10.627083 9.395063 8.353966 29 C 10.780104 11.772791 11.621967 10.443715 9.319221 30 C 10.267477 11.363538 11.376714 10.291134 9.073500 31 C 8.911940 10.034661 10.110674 9.076471 7.823887 32 H 7.867455 8.299707 8.023304 7.273024 6.785047 33 H 9.013178 9.971222 10.031230 9.140822 8.091986 34 H 5.029551 5.920329 5.767784 4.661044 3.470586 35 H 6.797988 8.064123 8.383644 7.524490 6.151321 36 H 2.940045 4.261545 5.278876 5.290476 4.290576 37 H 1.085430 2.135505 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878787 3.413639 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395876 2.144932 1.084694 41 H 8.173984 8.951205 8.567427 7.305151 6.340674 42 H 11.858663 12.838885 12.658549 11.460480 10.359546 43 H 11.003405 12.152347 12.248320 11.207780 9.956572 44 H 7.008932 8.164306 8.484998 7.726811 6.498038 45 H 5.334560 6.432057 6.740159 6.042609 4.861997 46 H 6.414540 7.393463 7.255455 6.089015 4.861701 47 H 6.811004 7.960325 8.092224 7.109966 5.798148 48 H 7.817980 8.910330 8.888752 7.764278 6.488135 26 27 28 29 30 26 C 0.000000 27 C 1.394768 0.000000 28 C 2.409104 1.387490 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391877 0.000000 31 C 1.396679 2.382776 2.726757 2.397730 1.386505 32 H 5.506572 5.411313 6.186214 6.971332 7.046003 33 H 3.029857 3.509998 3.877393 3.859436 3.416729 34 H 3.192566 3.612369 4.998970 5.878812 5.632068 35 H 2.761921 4.048132 5.009173 5.062398 4.102053 36 H 7.271804 8.289873 9.586884 10.019058 9.199675 37 H 8.272352 9.073257 10.446656 11.099638 10.462051 38 H 9.975167 10.539364 11.924650 12.764126 12.310579 39 H 8.075029 8.096437 9.378530 10.519653 10.509907 40 H 5.840134 6.067084 7.410069 8.421861 8.264960 41 H 2.147234 1.082981 2.149426 3.407607 3.872095 42 H 3.911840 3.408564 2.150210 1.084656 2.165320 43 H 3.413280 3.873586 3.383467 2.165409 1.084904 44 H 2.739668 3.977916 4.908335 4.960765 4.031274 45 H 3.453178 4.465039 5.683905 6.108663 5.413908 46 H 3.330012 3.685443 4.785977 5.491114 5.257608 47 H 4.009167 4.748921 5.679536 6.002368 5.433429 48 H 2.665078 3.207639 3.966894 4.283425 3.885782 31 32 33 34 35 31 C 0.000000 32 H 6.362724 0.000000 33 H 2.965655 4.162889 0.000000 34 H 4.428249 4.986951 4.937391 0.000000 35 H 2.822266 7.099928 4.713176 3.478062 0.000000 36 H 7.829454 8.733344 8.487939 5.171039 5.219396 37 H 9.082608 8.327751 9.187083 5.558425 6.815504 38 H 10.966903 9.048666 10.807360 6.942587 8.936779 39 H 9.374122 7.326137 9.422300 4.961460 8.060633 40 H 7.073666 6.437563 7.516759 2.702889 5.604242 41 H 3.371253 5.057074 4.095649 3.176298 4.531465 42 H 3.392062 7.728268 4.621472 6.934235 6.071574 43 H 2.137781 7.850362 3.939607 6.552771 4.572900 44 H 2.797609 5.163368 2.683827 3.641944 2.564597 45 H 4.096520 4.613887 3.792843 2.552910 3.055809 46 H 4.260037 7.310678 6.159173 2.615246 3.063802 47 H 4.433248 8.530171 6.745730 3.861947 2.517265 48 H 3.079505 7.764859 5.621616 3.716995 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324829 0.000000 38 H 4.726939 2.462487 0.000000 39 H 6.304249 4.963953 4.307959 0.000000 40 H 4.757408 4.302304 4.962797 2.477708 0.000000 41 H 8.185291 8.731788 9.991271 7.242758 5.377087 42 H 11.087191 12.184161 13.834706 11.494177 9.442558 43 H 9.715107 11.114786 13.068690 11.478318 9.188101 44 H 5.965681 7.011523 8.965253 8.253464 6.074731 45 H 4.771490 5.428547 7.244101 6.627465 4.575383 46 H 5.813905 6.860712 8.424549 6.308456 3.967577 47 H 5.432642 7.011747 8.900354 7.515238 5.116913 48 H 6.732052 8.111573 9.907313 8.017865 5.634472 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465951 5.957392 4.510143 0.000000 45 H 4.539578 7.164294 6.067818 1.773145 0.000000 46 H 3.523797 6.455009 6.092631 4.758727 4.400692 47 H 4.916943 6.925593 6.014275 4.911080 4.845056 48 H 3.563123 5.188289 4.585996 4.420083 4.745784 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326968 0.0737467 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572359308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028286904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000035 -0.000011 0.000017 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3346 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2580 479. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000155 -0.000003098 -0.000001832 2 9 -0.000000284 -0.000001684 -0.000001007 3 9 0.000002356 0.000002583 0.000001121 4 8 0.000000719 0.000000749 -0.000000060 5 7 -0.000002334 0.000001236 0.000000534 6 7 -0.000001690 0.000001345 0.000001359 7 7 -0.000002955 0.000002056 0.000001737 8 7 0.000000093 -0.000000782 -0.000000698 9 7 -0.000000033 0.000002093 0.000001075 10 6 -0.000002677 0.000002189 0.000002200 11 6 -0.000002518 0.000001058 0.000001343 12 6 -0.000001582 -0.000000867 -0.000000211 13 6 0.000000305 0.000000101 -0.000000310 14 6 0.000000743 -0.000001416 -0.000000818 15 6 0.000002348 -0.000000853 -0.000000858 16 6 0.000000446 -0.000001799 -0.000001247 17 6 -0.000000571 -0.000002386 -0.000001753 18 6 0.000000173 -0.000001503 -0.000000644 19 6 0.000000474 0.000001247 0.000001193 20 6 0.000000065 -0.000000686 -0.000000216 21 6 -0.000000741 -0.000000936 -0.000000901 22 6 -0.000000329 -0.000000500 -0.000000219 23 6 -0.000000326 0.000000893 0.000000506 24 6 0.000000728 0.000001133 0.000000481 25 6 0.000000710 0.000000382 0.000000183 26 6 0.000000387 0.000000186 0.000000147 27 6 0.000001467 0.000001235 0.000000394 28 6 0.000000954 0.000001602 0.000001233 29 6 0.000001296 0.000000874 0.000000145 30 6 0.000000658 -0.000000290 -0.000000311 31 6 -0.000000286 -0.000000483 -0.000000105 32 1 -0.000002977 0.000003126 0.000002427 33 1 -0.000002265 0.000000718 0.000000911 34 1 0.000000666 0.000000167 0.000000603 35 1 0.000000277 -0.000001918 -0.000001368 36 1 -0.000000547 -0.000003170 -0.000001820 37 1 -0.000001292 -0.000001819 -0.000000947 38 1 -0.000001199 -0.000000641 -0.000000193 39 1 0.000001378 0.000001900 0.000001035 40 1 0.000001307 0.000000714 0.000000166 41 1 0.000001417 0.000001851 0.000000900 42 1 0.000001320 0.000001117 0.000000536 43 1 0.000000097 -0.000000837 -0.000000557 44 1 -0.000001904 -0.000000937 -0.000000565 45 1 -0.000001717 -0.000000482 0.000000041 46 1 0.000002707 -0.000000451 -0.000000769 47 1 0.000002688 -0.000002036 -0.000001752 48 1 0.000002606 -0.000000983 -0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003170 RMS 0.000001356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000112 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 88 DE= 2.32D-11 DEPred=-2.87D-11 R=-8.09D-01 Trust test=-8.09D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00298 0.00329 0.00462 0.00679 Eigenvalues --- 0.00879 0.00969 0.01510 0.01612 0.01656 Eigenvalues --- 0.01812 0.01905 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02291 0.02312 0.02441 Eigenvalues --- 0.02494 0.02616 0.03060 0.03408 0.04688 Eigenvalues --- 0.04819 0.04906 0.05264 0.05519 0.05554 Eigenvalues --- 0.05636 0.06069 0.06298 0.06703 0.07255 Eigenvalues --- 0.07339 0.08464 0.08513 0.09367 0.12759 Eigenvalues --- 0.14933 0.15730 0.15797 0.15910 0.15990 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16036 0.16115 0.16153 0.16963 0.18566 Eigenvalues --- 0.19306 0.20665 0.21304 0.22015 0.22181 Eigenvalues --- 0.22683 0.22970 0.23415 0.23756 0.23977 Eigenvalues --- 0.24378 0.24725 0.24951 0.24984 0.25080 Eigenvalues --- 0.25222 0.25497 0.25828 0.25978 0.27665 Eigenvalues --- 0.27991 0.29409 0.29776 0.30291 0.30601 Eigenvalues --- 0.31914 0.33722 0.34396 0.34457 0.34596 Eigenvalues --- 0.34608 0.34851 0.34891 0.34980 0.35302 Eigenvalues --- 0.35366 0.35390 0.35417 0.35430 0.35456 Eigenvalues --- 0.35659 0.35921 0.36049 0.36728 0.37187 Eigenvalues --- 0.41066 0.41442 0.42060 0.42308 0.42897 Eigenvalues --- 0.43134 0.43735 0.45378 0.46300 0.46529 Eigenvalues --- 0.46817 0.47016 0.47219 0.47334 0.47810 Eigenvalues --- 0.48260 0.48369 0.49519 0.51739 0.52247 Eigenvalues --- 0.53331 0.54183 0.54966 0.56240 0.59557 Eigenvalues --- 0.63900 0.67588 1.25967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.68587555D-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= 2.33520105D-03 Quartic linear search produced a step of -0.65801. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 -0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 -0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 -0.00000 0.00000 0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 -0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 0.00000 2.72586 R10 2.49747 -0.00000 -0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 -0.00000 0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 -0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 -0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 -0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 -0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 -0.00000 0.00000 2.95337 R22 2.87277 -0.00000 -0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 -0.00000 0.00000 -0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 -0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 -0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 -0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 -0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 -0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 -0.00000 0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 -0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 -0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 -0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90260 -0.00000 -0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93478 -0.00000 -0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 -0.00000 0.00000 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0.00000 2.09248 A58 2.09345 -0.00000 -0.00000 0.00000 -0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 0.00000 2.09725 A60 2.08821 0.00000 -0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 -0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 -0.00000 0.00000 -0.00000 2.08255 A65 2.09342 0.00000 0.00000 -0.00000 0.00000 2.09343 A66 2.10015 -0.00000 -0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 -0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 -0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 -0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 A76 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-3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03246 D103 0.00101 0.00000 -0.00000 0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 -0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 -0.00000 -0.00000 -0.00000 -0.02769 D106 3.10244 -0.00000 -0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 -0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 -0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 -0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 -0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 -0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.181103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984555 6.706575 2 9 0 -2.013901 10.796827 2.824171 3 9 0 2.464214 9.475791 0.054678 4 8 0 1.049262 8.394192 4.507853 5 7 0 1.082887 11.160498 5.095211 6 7 0 2.109128 10.876168 5.923578 7 7 0 2.699899 12.491242 4.453081 8 7 0 -0.529463 7.361486 6.476719 9 7 0 3.814896 4.263605 11.912354 10 6 0 3.051026 11.701019 5.500395 11 6 0 1.453068 12.115830 4.224251 12 6 0 -0.144418 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205085 14 6 0 -1.387622 8.322164 4.372804 15 6 0 -1.376701 7.099896 3.447590 16 6 0 -1.519712 7.874381 5.800287 17 6 0 -2.201393 7.296830 8.062143 18 6 0 -0.888187 7.035688 7.764750 19 6 0 3.015962 4.735901 11.210896 20 6 0 0.111700 6.450423 8.664228 21 6 0 -0.089888 6.417052 10.052482 22 6 0 0.857213 5.852471 10.892012 23 6 0 2.034409 5.315566 10.349296 24 6 0 2.251701 5.350594 8.964501 25 6 0 1.295015 5.914486 8.134175 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203939 9.323243 2.033705 28 6 0 1.350980 9.800100 0.739057 29 6 0 0.394711 10.599311 0.128558 30 6 0 -0.748831 10.926075 0.851647 31 6 0 -0.893630 10.448153 2.145100 32 1 0 4.024546 11.737364 5.970448 33 1 0 0.791186 12.502606 3.462575 34 1 0 0.849606 7.941604 5.352551 35 1 0 -2.242406 8.956952 4.125580 36 1 0 -2.739530 7.104575 8.979823 37 1 0 -0.985663 6.851646 10.484770 38 1 0 0.697432 5.832001 11.965094 39 1 0 3.163593 4.934113 8.548904 40 1 0 1.454387 5.936726 7.061483 41 1 0 1.972791 8.705779 2.481425 42 1 0 0.543989 10.955175 -0.885126 43 1 0 -1.529219 11.547653 0.425439 44 1 0 -0.975080 11.057000 4.874436 45 1 0 -0.276060 10.079116 6.177953 46 1 0 -0.498538 6.482911 3.651311 47 1 0 -2.273884 6.495027 3.601594 48 1 0 -1.346518 7.412875 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893388 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621836 4.241511 4.796114 0.000000 5 N 5.414372 3.857456 5.491199 2.828175 0.000000 6 N 5.918664 5.158681 6.044099 3.047589 1.349151 7 N 7.604258 5.267286 5.338019 4.417400 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344815 12.619546 13.022891 8.918358 10.074942 10 C 7.199033 5.799415 5.912006 3.990902 2.080843 11 C 6.558819 3.964828 5.037614 3.754208 1.344717 12 C 4.052416 3.005695 5.794461 2.422956 1.442461 13 C 4.016653 2.878458 4.879975 1.405081 2.474907 14 C 2.854010 2.985707 5.900314 2.441686 3.831635 15 C 3.744829 3.802890 5.648836 2.946974 5.025208 16 C 1.735255 4.200260 7.172740 2.922365 4.250790 17 C 1.714922 6.302498 9.520255 4.940034 5.875126 18 C 2.541727 6.310525 8.754308 4.025745 5.293924 19 C 8.184068 11.505281 12.133927 7.885542 9.078206 20 C 3.979944 7.583909 9.423986 4.683237 5.988814 21 C 4.700435 8.667914 10.762685 5.995803 6.960619 22 C 6.075046 9.888377 11.539441 6.874206 7.863141 23 C 6.759568 10.151874 11.111767 6.676145 7.916694 24 C 6.290302 9.249890 9.820761 5.529110 7.077607 25 C 4.973005 7.936140 8.906637 4.399948 6.066378 26 C 5.254862 2.375945 3.627894 2.357729 2.957916 27 C 6.423560 3.626400 2.351194 2.647351 3.572530 28 C 7.602524 4.082106 1.346418 4.033786 4.571502 29 C 7.848567 3.620325 2.355971 4.946636 5.045409 30 C 6.926740 2.346904 3.614158 4.797021 4.627956 31 C 5.594082 1.355625 4.073139 3.684588 3.621769 32 H 7.994055 6.873610 6.522705 4.708323 3.122848 33 H 6.728629 3.344511 4.855346 4.247149 2.133505 34 H 4.076665 4.769138 5.747011 0.978883 3.237580 35 H 2.859033 2.265176 6.244494 3.361237 4.105286 36 H 2.451017 7.214660 10.599992 6.001381 6.793497 37 H 4.426876 8.677932 11.294892 6.499531 7.203642 38 H 6.776609 10.749758 12.580013 7.892975 8.702687 39 H 7.115645 9.692803 9.657528 5.724739 7.417898 40 H 4.911216 7.321504 7.914546 3.567112 5.593929 41 H 6.561618 4.514828 2.592975 2.248644 3.694516 42 H 8.887388 4.508521 2.599822 5.991507 6.008077 43 H 7.368716 2.559799 4.514153 5.767060 5.364676 44 H 4.108319 2.313099 6.128543 3.364951 2.072361 45 H 3.472947 3.844874 6.735547 2.717477 2.046572 46 H 4.221827 4.646542 5.538140 2.604293 5.144470 47 H 3.518546 4.379208 6.626849 3.933374 5.938469 48 H 4.646104 3.475036 4.927579 3.338099 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083010 11.161451 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849459 0.000000 11 C 2.203381 1.322076 5.622084 11.240222 2.086644 12 C 2.430592 3.595027 3.343742 9.959103 3.466848 13 C 3.268310 4.342519 2.936185 9.932447 4.233658 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704537 6.833468 3.156241 10.327122 6.707391 16 C 4.711094 6.398085 1.304306 8.879927 5.968646 17 C 5.997142 8.001869 2.305017 7.760175 7.317604 18 C 5.207985 7.321515 1.376173 6.856096 6.512297 19 C 8.153586 10.291418 6.471179 1.163359 9.006881 20 C 5.575670 7.805384 2.454857 5.389449 6.798399 21 C 6.462758 8.719632 3.724415 4.831542 7.648996 22 C 7.175665 9.430197 4.867731 3.509057 8.251537 23 C 7.107240 9.311206 5.075045 2.592278 8.082039 24 C 6.308685 8.458289 4.238822 3.509268 7.277832 25 C 5.492523 7.666673 2.858267 4.832168 6.595781 26 C 3.956535 4.229985 4.394267 11.252933 4.540615 27 C 4.285097 4.257639 5.156892 11.401962 4.591675 28 C 5.349016 4.780775 6.511809 12.710870 5.401295 29 C 6.049639 5.253075 7.185872 13.809297 6.093144 30 C 5.821933 5.226262 6.663021 13.695085 6.053950 31 C 4.845271 4.734390 5.331328 12.482712 5.328038 32 H 2.100639 2.150681 6.335899 9.550250 1.081672 33 H 3.230915 2.150446 6.104121 12.182887 3.146765 34 H 3.244092 4.993179 1.871396 8.084036 4.359048 35 H 5.084490 6.084804 3.317761 10.924846 6.118859 36 H 6.861125 8.893535 3.349020 7.722134 8.170940 37 H 6.824879 9.042659 4.066021 5.637492 8.040849 38 H 7.996025 10.236489 5.828110 3.490162 9.043069 39 H 6.581205 8.608193 4.881061 3.490927 7.422742 40 H 5.110930 7.163571 2.511483 5.648211 6.181693 41 H 4.071559 4.329648 4.902118 10.586249 4.387281 42 H 6.986727 5.958515 8.262182 14.807141 6.900463 43 H 6.627065 5.915885 7.425731 14.613902 6.837934 44 H 3.262781 3.967375 4.052495 10.891574 4.125059 45 H 2.527671 4.201175 2.745722 9.134519 3.762865 46 H 5.591406 6.853676 2.959016 9.579972 6.576257 47 H 6.617915 7.836973 3.472765 10.541405 7.685210 48 H 6.028820 6.809966 4.157436 11.270757 6.880027 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741675 2.544877 1.562854 0.000000 15 C 5.811229 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953173 2.505721 1.501887 2.481020 17 C 7.162908 4.732671 4.781259 3.914684 4.691801 18 C 6.620004 4.331810 4.226515 3.661933 4.345186 19 C 10.281984 8.883463 8.850534 8.888888 9.227831 20 C 7.321850 5.299509 5.225500 4.916065 5.463558 21 C 8.296087 6.323470 6.462055 6.129625 6.763635 22 C 9.167537 7.399504 7.522740 7.323847 7.871839 23 C 9.170481 7.597956 7.554992 7.514545 7.902724 24 C 8.299169 6.772811 6.532826 6.569518 6.830934 25 C 7.332745 5.582679 5.284205 5.209737 5.523345 26 C 3.187050 2.502834 1.520207 2.534758 3.001354 27 C 3.557962 3.558817 2.529397 3.631767 3.688095 28 C 4.185643 4.691622 3.804264 4.784177 4.697605 29 C 4.493846 5.048853 4.347037 5.135731 5.138071 30 C 4.199801 4.366737 3.844403 4.425715 4.666132 31 C 3.551198 3.092113 2.557070 3.118738 3.625005 32 H 3.131285 4.454135 5.157496 6.596031 7.552774 33 H 1.080664 2.847509 3.526874 4.801230 5.821446 34 H 4.365935 2.663780 1.921354 2.471825 3.048572 35 H 4.862589 2.744966 2.170135 1.093037 2.158187 36 H 8.081214 5.685949 5.840077 4.953261 5.697624 37 H 8.535405 6.468713 6.753633 6.299215 7.052406 38 H 9.998907 8.254147 8.482645 8.257798 8.857621 39 H 8.556026 7.242460 6.880324 7.045017 7.164376 40 H 6.799354 5.117471 4.578736 4.582174 4.735846 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317826 6.094003 5.431359 6.189483 6.109390 43 H 4.862903 5.049458 4.694525 5.099561 5.379516 44 H 2.727593 1.090503 2.193517 2.810899 4.225620 45 H 3.309840 1.091112 2.181691 2.753364 4.188322 46 H 5.988889 4.210986 2.772474 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610128 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850543 6.217380 5.715528 10.201820 6.704984 27 C 4.868739 7.214201 6.515733 10.418635 7.308208 28 C 6.129055 8.515474 7.875037 11.750646 8.692783 29 C 6.577140 8.977077 8.523888 12.808932 9.494789 30 C 5.864822 8.201988 7.933822 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713078 32 H 6.759467 7.928168 7.032797 8.803410 7.107641 33 H 5.676761 7.563839 7.156550 11.194097 8.009233 34 H 2.412189 4.131128 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048593 9.603846 13.824028 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359001 5.079783 4.953021 9.799767 6.063346 45 H 2.559327 3.872750 3.486413 8.044741 4.415804 46 H 2.756281 4.797668 4.168666 8.517692 5.050028 47 H 2.702896 4.532620 4.420898 9.432840 5.596719 48 H 3.435155 5.726814 5.396809 10.189075 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849211 6.649381 27 C 8.626744 9.520298 9.268236 8.057026 6.988823 28 C 10.013041 10.904589 10.627079 9.395069 8.353974 29 C 10.780092 11.772779 11.621964 10.443722 9.319229 30 C 10.267466 11.363528 11.376712 10.291140 9.073508 31 C 8.911929 10.034651 10.110673 9.076477 7.823894 32 H 7.867483 8.299745 8.023369 7.273113 6.785128 33 H 9.013165 9.971218 10.031255 9.140874 8.092034 34 H 5.029539 5.920318 5.767781 4.661050 3.470595 35 H 6.797984 8.064120 8.383643 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951192 8.567422 7.305157 6.340684 42 H 11.858652 12.838873 12.658545 11.460486 10.359554 43 H 11.003394 12.152337 12.248317 11.207786 9.956579 44 H 7.008912 8.164291 8.484998 7.726825 6.498052 45 H 5.334543 6.432043 6.740161 6.042627 4.862018 46 H 6.414540 7.393461 7.255448 6.089002 4.861688 47 H 6.811012 7.960329 8.092219 7.109952 5.798134 48 H 7.817979 8.910327 8.888746 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506540 5.411261 6.186146 6.971266 7.045952 33 H 3.029883 3.510040 3.877429 3.859455 3.416730 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048136 5.009177 5.062402 4.102055 36 H 7.271802 8.289873 9.586884 10.019059 9.199673 37 H 8.272333 9.073237 10.446635 11.099619 10.462032 38 H 9.975152 10.539346 11.924631 12.764109 12.310563 39 H 8.075044 8.096451 9.378545 10.519668 10.509921 40 H 5.840153 6.067106 7.410089 8.421880 8.264976 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330013 3.685453 4.785987 5.491122 5.257610 47 H 4.009169 4.748930 5.679547 6.002376 5.433431 48 H 2.665079 3.207649 3.966905 4.283434 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362690 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986966 4.937424 0.000000 35 H 2.822265 7.099924 4.713165 3.478064 0.000000 36 H 7.829451 8.733373 8.487916 5.171037 5.219397 37 H 9.082589 8.327757 9.187043 5.558407 6.815498 38 H 10.966888 9.048689 10.807340 6.942572 8.936775 39 H 9.374135 7.326247 9.422375 4.961473 8.060636 40 H 7.073682 6.437661 7.516832 2.702914 5.604245 41 H 3.371253 5.057024 4.095698 3.176298 4.531469 42 H 3.392062 7.728195 4.621487 6.934235 6.071578 43 H 2.137780 7.850314 3.939594 6.552772 4.572900 44 H 2.797608 5.163372 2.683808 3.641946 2.564587 45 H 4.096522 4.613899 3.792835 2.552914 3.055815 46 H 4.260036 7.310675 6.159199 2.615243 3.063802 47 H 4.433247 8.530170 6.745738 3.861946 2.517265 48 H 3.079504 7.764841 5.621632 3.716993 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242774 5.377111 42 H 11.087192 12.184142 13.834688 11.494191 9.442576 43 H 9.715105 11.114768 13.068676 11.478331 9.188116 44 H 5.965664 7.011488 8.965230 8.253489 6.074759 45 H 4.771483 5.428514 7.244078 6.627494 4.575420 46 H 5.813910 6.860715 8.424549 6.308439 3.967557 47 H 5.432653 7.011762 8.900363 7.515217 5.116887 48 H 6.732058 8.111574 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523810 6.455018 6.092631 4.758720 4.400694 47 H 4.916955 6.925603 6.014275 4.911071 4.845061 48 H 3.563134 5.188299 4.585996 4.420076 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573601164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029528357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-39992.chk" B after Tr= -0.000009 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000022 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2255 856. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000157 -0.000003034 -0.000001901 2 9 -0.000000526 -0.000001606 -0.000000912 3 9 0.000002075 0.000002624 0.000001313 4 8 0.000000614 0.000000746 0.000000348 5 7 -0.000002059 0.000000704 0.000000683 6 7 -0.000002186 0.000001400 0.000001399 7 7 -0.000002956 0.000002096 0.000001869 8 7 0.000000493 -0.000000912 -0.000000627 9 7 0.000000167 0.000001987 0.000001275 10 6 -0.000002693 0.000002346 0.000001922 11 6 -0.000002279 0.000001255 0.000001120 12 6 -0.000001504 -0.000000424 0.000000024 13 6 0.000000198 -0.000000185 -0.000000127 14 6 0.000000727 -0.000001349 -0.000000932 15 6 0.000002322 -0.000001147 -0.000001130 16 6 0.000000283 -0.000001548 -0.000001158 17 6 -0.000000384 -0.000002527 -0.000001542 18 6 -0.000000013 -0.000001383 -0.000000852 19 6 -0.000000032 0.000001503 0.000000759 20 6 0.000000037 -0.000000675 -0.000000396 21 6 -0.000000676 -0.000001043 -0.000000523 22 6 -0.000000556 -0.000000411 -0.000000145 23 6 0.000000095 0.000000715 0.000000481 24 6 0.000000812 0.000001094 0.000000662 25 6 0.000000799 0.000000398 0.000000143 26 6 0.000000482 0.000000194 0.000000045 27 6 0.000001198 0.000001258 0.000000544 28 6 0.000001494 0.000001554 0.000000728 29 6 0.000001107 0.000000837 0.000000363 30 6 0.000000472 -0.000000236 -0.000000276 31 6 0.000000153 -0.000000548 -0.000000364 32 1 -0.000003022 0.000003056 0.000002468 33 1 -0.000002297 0.000000649 0.000000864 34 1 0.000000545 0.000000449 0.000000209 35 1 0.000000350 -0.000001989 -0.000001329 36 1 -0.000000676 -0.000003140 -0.000001873 37 1 -0.000001302 -0.000001847 -0.000000968 38 1 -0.000001227 -0.000000643 -0.000000226 39 1 0.000001360 0.000001945 0.000000993 40 1 0.000001323 0.000000714 0.000000196 41 1 0.000001455 0.000001833 0.000000914 42 1 0.000001360 0.000001117 0.000000479 43 1 0.000000150 -0.000000838 -0.000000558 44 1 -0.000001834 -0.000001007 -0.000000356 45 1 -0.000001719 -0.000000628 -0.000000068 46 1 0.000002707 -0.000000442 -0.000000755 47 1 0.000002724 -0.000001941 -0.000001709 48 1 0.000002596 -0.000000970 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000026 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 89 DE= -4.55D-11 DEPred=-4.18D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00287 0.00324 0.00459 0.00699 Eigenvalues --- 0.00870 0.00965 0.01508 0.01602 0.01657 Eigenvalues --- 0.01811 0.01904 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02291 0.02308 0.02443 Eigenvalues --- 0.02493 0.02596 0.03063 0.03409 0.04686 Eigenvalues --- 0.04819 0.04894 0.05269 0.05520 0.05565 Eigenvalues --- 0.05637 0.06073 0.06296 0.06743 0.07268 Eigenvalues --- 0.07349 0.08462 0.08502 0.09374 0.12792 Eigenvalues --- 0.15273 0.15753 0.15819 0.15918 0.15990 Eigenvalues --- 0.15998 0.16002 0.16005 0.16010 0.16019 Eigenvalues --- 0.16043 0.16111 0.16183 0.17119 0.18596 Eigenvalues --- 0.19344 0.20702 0.21324 0.22015 0.22186 Eigenvalues --- 0.22690 0.22970 0.23423 0.23755 0.23985 Eigenvalues --- 0.24373 0.24729 0.24952 0.24982 0.25080 Eigenvalues --- 0.25231 0.25475 0.25818 0.25982 0.27739 Eigenvalues --- 0.27954 0.29404 0.29774 0.30290 0.30611 Eigenvalues --- 0.31925 0.33707 0.34397 0.34461 0.34599 Eigenvalues --- 0.34609 0.34849 0.34894 0.34983 0.35304 Eigenvalues --- 0.35365 0.35390 0.35424 0.35431 0.35457 Eigenvalues --- 0.35660 0.35921 0.36051 0.36722 0.37189 Eigenvalues --- 0.40935 0.41441 0.42292 0.42305 0.42928 Eigenvalues --- 0.43096 0.43799 0.45378 0.46383 0.46568 Eigenvalues --- 0.46825 0.47036 0.47239 0.47379 0.47808 Eigenvalues --- 0.48289 0.48430 0.49507 0.51818 0.52332 Eigenvalues --- 0.53340 0.54261 0.54973 0.56195 0.59580 Eigenvalues --- 0.63962 0.67569 1.25928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-8.65388995D-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= 2.30420874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 -0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 -0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89454 0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 -0.00000 0.00000 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2.11948 -0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 -0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10986 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.389317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706576 2 9 0 -2.013902 10.796822 2.824170 3 9 0 2.464220 9.475797 0.054682 4 8 0 1.049264 8.394192 4.507855 5 7 0 1.082882 11.160501 5.095210 6 7 0 2.109126 10.876173 5.923574 7 7 0 2.699887 12.491255 4.453082 8 7 0 -0.529462 7.361483 6.476718 9 7 0 3.814892 4.263594 11.912351 10 6 0 3.051019 11.701029 5.500392 11 6 0 1.453057 12.115837 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083991 9.167701 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376695 7.099892 3.447591 16 6 0 -1.519711 7.874380 5.800287 17 6 0 -2.201390 7.296836 8.062145 18 6 0 -0.888186 7.035689 7.764751 19 6 0 3.015958 4.735892 11.210893 20 6 0 0.111701 6.450423 8.664228 21 6 0 -0.089879 6.417067 10.052484 22 6 0 0.857221 5.852483 10.892013 23 6 0 2.034407 5.315560 10.349294 24 6 0 2.251690 5.350572 8.964497 25 6 0 1.295006 5.914467 8.134172 26 6 0 0.063131 9.644427 2.769079 27 6 0 1.203943 9.323246 2.033708 28 6 0 1.350984 9.800103 0.739060 29 6 0 0.394714 10.599312 0.128560 30 6 0 -0.748829 10.926073 0.851647 31 6 0 -0.893629 10.448150 2.145099 32 1 0 4.024541 11.737378 5.970443 33 1 0 0.791172 12.502612 3.462579 34 1 0 0.849608 7.941603 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104584 8.979826 37 1 0 -0.985646 6.851676 10.484772 38 1 0 0.697447 5.832026 11.965096 39 1 0 3.163576 4.934076 8.548899 40 1 0 1.454371 5.936695 7.061479 41 1 0 1.972795 8.705783 2.481429 42 1 0 0.543993 10.955177 -0.885124 43 1 0 -1.529218 11.547649 0.425439 44 1 0 -0.975084 11.056997 4.874435 45 1 0 -0.276062 10.079115 6.177954 46 1 0 -0.498533 6.482909 3.651313 47 1 0 -2.273879 6.495023 3.601593 48 1 0 -1.346510 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796115 0.000000 5 N 5.414365 3.857455 5.491196 2.828177 0.000000 6 N 5.918660 5.158679 6.044091 3.047590 1.349151 7 N 7.604251 5.267282 5.338018 4.417407 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352098 9 N 9.344814 12.619546 13.022891 8.918358 10.074950 10 C 7.199028 5.799412 5.912000 3.990906 2.080843 11 C 6.558811 3.964825 5.037616 3.754214 1.344717 12 C 4.052409 3.005695 5.794460 2.422956 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474908 14 C 2.854010 2.985706 5.900315 2.441686 3.831635 15 C 3.744833 3.802890 5.648839 2.946973 5.025208 16 C 1.735255 4.200258 7.172741 2.922365 4.250790 17 C 1.714922 6.302495 9.520255 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293924 19 C 8.184067 11.505281 12.133926 7.885542 9.078214 20 C 3.979944 7.583908 9.423986 4.683236 5.988817 21 C 4.700435 8.667908 10.762680 5.995797 6.960610 22 C 6.075047 9.888373 11.539436 6.874201 7.863136 23 C 6.759568 10.151874 11.111766 6.676144 7.916700 24 C 6.290301 9.249894 9.820767 5.529115 7.077625 25 C 4.973003 7.936144 8.906643 4.399955 6.066396 26 C 5.254860 2.375945 3.627894 2.357729 2.957915 27 C 6.423560 3.626400 2.351194 2.647352 3.572528 28 C 7.602523 4.082106 1.346418 4.033787 4.571499 29 C 7.848566 3.620325 2.355970 4.946637 5.045406 30 C 6.926738 2.346904 3.614158 4.797022 4.627953 31 C 5.594079 1.355625 4.073139 3.684588 3.621766 32 H 7.994052 6.873607 6.522697 4.708326 3.122848 33 H 6.728619 3.344507 4.855353 4.247156 2.133505 34 H 4.076663 4.769138 5.747012 0.978883 3.237583 35 H 2.859032 2.265175 6.244494 3.361237 4.105286 36 H 2.451018 7.214656 10.599992 6.001379 6.793491 37 H 4.426877 8.677921 11.294882 6.499520 7.203622 38 H 6.776610 10.749751 12.580005 7.892966 8.702675 39 H 7.115644 9.692811 9.657538 5.724749 7.417926 40 H 4.911214 7.321512 7.914559 3.567127 5.593958 41 H 6.561618 4.514828 2.592975 2.248645 3.694514 42 H 8.887387 4.508521 2.599822 5.991507 6.008073 43 H 7.368713 2.559799 4.514153 5.767060 5.364673 44 H 4.108311 2.313098 6.128542 3.364951 2.072361 45 H 3.472940 3.844874 6.735546 2.717478 2.046572 46 H 4.221830 4.646543 5.538144 2.604293 5.144471 47 H 3.518553 4.379207 6.626852 3.933374 5.938470 48 H 4.646108 3.475037 4.927582 3.338097 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429579 6.390490 0.000000 9 N 9.083022 11.161467 7.616852 0.000000 10 C 1.321603 1.358164 5.710055 9.849475 0.000000 11 C 2.203381 1.322076 5.622088 11.240234 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268310 4.342521 2.936185 9.932447 4.233659 14 C 4.599468 5.839135 2.466940 10.019126 5.691197 15 C 5.704537 6.833471 3.156239 10.327117 6.707392 16 C 4.711096 6.398086 1.304306 8.879927 5.968648 17 C 5.997140 8.001865 2.305017 7.760174 7.317602 18 C 5.207987 7.321517 1.376173 6.856095 6.512300 19 C 8.153597 10.291432 6.471179 1.163359 9.006897 20 C 5.575676 7.805390 2.454857 5.389448 6.798406 21 C 6.462750 8.719624 3.724413 4.831541 7.648989 22 C 7.175661 9.430193 4.867730 3.509057 8.251534 23 C 7.107250 9.311219 5.075044 2.592278 8.082053 24 C 6.308709 8.458316 4.238823 3.509268 7.277861 25 C 5.492546 7.666698 2.858268 4.832167 6.595808 26 C 3.956531 4.229985 4.394268 11.252933 4.540613 27 C 4.285091 4.257640 5.156893 11.401962 4.591672 28 C 5.349009 4.780773 6.511810 12.710870 5.401289 29 C 6.049633 5.253071 7.185872 13.809297 6.093137 30 C 5.821928 5.226257 6.663021 13.695085 6.053944 31 C 4.845268 4.734386 5.331327 12.482713 5.328034 32 H 2.100639 2.150681 6.335907 9.550270 1.081672 33 H 3.230915 2.150446 6.104124 12.182897 3.146765 34 H 3.244096 4.993186 1.871396 8.084036 4.359055 35 H 5.084491 6.084804 3.317761 10.924846 6.118860 36 H 6.861122 8.893529 3.349020 7.722133 8.170936 37 H 6.824860 9.042637 4.066019 5.637492 8.040829 38 H 7.996014 10.236477 5.828108 3.490162 9.043058 39 H 6.581239 8.608233 4.881062 3.490926 7.422784 40 H 5.110966 7.163609 2.511485 5.648211 6.181733 41 H 4.071553 4.329650 4.902119 10.586249 4.387278 42 H 6.986720 5.958510 8.262182 14.807141 6.900456 43 H 6.627060 5.915879 7.425731 14.613902 6.837928 44 H 3.262782 3.967373 4.052495 10.891577 4.125059 45 H 2.527673 4.201175 2.745724 9.134523 3.762866 46 H 5.591407 6.853681 2.959013 9.579965 6.576260 47 H 6.617916 7.836975 3.472764 10.541400 7.685212 48 H 6.028818 6.809967 4.157434 11.270751 6.880027 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324815 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811231 3.913746 2.553569 1.532997 0.000000 16 C 5.413981 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732665 4.781257 3.914684 4.691804 18 C 6.620004 4.331808 4.226514 3.661933 4.345185 19 C 10.281994 8.883466 8.850535 8.888886 9.227826 20 C 7.321854 5.299509 5.225500 4.916065 5.463556 21 C 8.296078 6.323461 6.462049 6.129623 6.763635 22 C 9.167532 7.399498 7.522735 7.323845 7.871838 23 C 9.170490 7.597959 7.554992 7.514543 7.902720 24 C 8.299190 6.772822 6.532831 6.569519 6.830927 25 C 7.332765 5.582690 5.284211 5.209738 5.523339 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557965 3.558816 2.529397 3.631768 3.688097 28 C 4.185643 4.691620 3.804264 4.784178 4.697607 29 C 4.493844 5.048852 4.347037 5.135732 5.138073 30 C 4.199799 4.366737 3.844403 4.425715 4.666133 31 C 3.551196 3.092112 2.557070 3.118737 3.625006 32 H 3.131285 4.454136 5.157496 6.596032 7.552775 33 H 1.080664 2.847509 3.526877 4.801231 5.821448 34 H 4.365941 2.663782 1.921354 2.471825 3.048570 35 H 4.862588 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685943 5.840074 4.953262 5.697628 37 H 8.535384 6.468696 6.753623 6.299212 7.052408 38 H 9.998895 8.254136 8.482637 8.257795 8.857621 39 H 8.556058 7.242478 6.880333 7.045018 7.164368 40 H 6.799386 5.117491 4.578749 4.582176 4.735837 41 H 3.864717 3.802705 2.723001 3.875159 3.838156 42 H 5.317824 6.094002 5.431359 6.189483 6.109392 43 H 4.862899 5.049457 4.694525 5.099560 5.379517 44 H 2.727591 1.090503 2.193517 2.810898 4.225619 45 H 3.309839 1.091113 2.181691 2.753365 4.188323 46 H 5.988894 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217378 5.715527 10.201820 6.704984 27 C 4.868739 7.214200 6.515733 10.418635 7.308208 28 C 6.129055 8.515473 7.875036 11.750645 8.692783 29 C 6.577140 8.977075 8.523887 12.808932 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406287 7.713077 32 H 6.759470 7.928167 7.032802 8.803429 7.107650 33 H 5.676759 7.563831 7.156548 11.194106 8.009235 34 H 2.412189 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646335 6.839396 42 H 7.644926 10.048592 9.603845 13.824028 10.567394 43 H 6.510145 8.765872 8.639109 13.541961 9.826087 44 H 3.358998 5.079776 4.953018 9.799770 6.063345 45 H 2.559327 3.872744 3.486412 8.044745 4.415805 46 H 2.756281 4.797670 4.168664 8.517685 5.050025 47 H 2.702897 4.532625 4.420899 9.432835 5.596718 48 H 3.435155 5.726816 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999526 8.949005 7.849216 6.649387 27 C 8.626738 9.520293 9.268236 8.057032 6.988829 28 C 10.013035 10.904584 10.627079 9.395074 8.353980 29 C 10.780087 11.772774 11.621964 10.443727 9.319234 30 C 10.267460 11.363523 11.376712 10.291145 9.073513 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867478 8.299744 8.023386 7.273146 6.785158 33 H 9.013155 9.971212 10.031262 9.140892 8.092051 34 H 5.029533 5.920313 5.767780 4.661055 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151325 36 H 2.940052 4.261549 5.278872 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173966 8.951187 8.567422 7.305163 6.340690 42 H 11.858646 12.838868 12.658545 11.460492 10.359560 43 H 11.003389 12.152332 12.248317 11.207790 9.956584 44 H 7.008903 8.164284 8.485000 7.726834 6.498062 45 H 5.334533 6.432037 6.740164 6.042639 4.862031 46 H 6.414539 7.393458 7.255442 6.088993 4.861680 47 H 6.811015 7.960331 8.092215 7.109943 5.798126 48 H 7.817978 8.910325 8.888741 7.764262 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506537 5.411256 6.186138 6.971258 7.045946 33 H 3.029886 3.510046 3.877435 3.859457 3.416730 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048136 5.009177 5.062402 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272322 9.073227 10.446625 11.099609 10.462022 38 H 9.975144 10.539337 11.924623 12.764100 12.310556 39 H 8.075053 8.096462 9.378555 10.519677 10.509930 40 H 5.840164 6.067118 7.410101 8.421890 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960762 4.031272 45 H 3.453177 4.465034 5.683897 6.108659 5.413907 46 H 3.330015 3.685456 4.785991 5.491126 5.257613 47 H 4.009169 4.748932 5.679549 6.002378 5.433432 48 H 2.665079 3.207650 3.966907 4.283436 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362685 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986973 4.937431 0.000000 35 H 2.822264 7.099925 4.713162 3.478064 0.000000 36 H 7.829448 8.733371 8.487907 5.171035 5.219397 37 H 9.082579 8.327738 9.187022 5.558398 6.815495 38 H 10.966880 9.048679 10.807327 6.942565 8.936773 39 H 9.374144 7.326296 9.422404 4.961482 8.060638 40 H 7.073692 6.437705 7.516860 2.702929 5.604247 41 H 3.371253 5.057020 4.095705 3.176298 4.531470 42 H 3.392062 7.728185 4.621490 6.934236 6.071578 43 H 2.137780 7.850307 3.939592 6.552772 4.572899 44 H 2.797607 5.163371 2.683804 3.641946 2.564585 45 H 4.096522 4.613900 3.792834 2.552916 3.055817 46 H 4.260038 7.310677 6.159204 2.615241 3.063802 47 H 4.433247 8.530172 6.745739 3.861945 2.517265 48 H 3.079505 7.764840 5.621635 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963954 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731758 9.991243 7.242785 5.377125 42 H 11.087191 12.184131 13.834680 11.494201 9.442587 43 H 9.715103 11.114757 13.068668 11.478339 9.188125 44 H 5.965657 7.011470 8.965219 8.253505 6.074776 45 H 4.771476 5.428495 7.244067 6.627512 4.575441 46 H 5.813913 6.860717 8.424548 6.308428 3.967545 47 H 5.432660 7.011769 8.900367 7.515205 5.116873 48 H 6.732061 8.111575 9.907311 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510141 0.000000 45 H 4.539570 7.164289 6.067818 1.773145 0.000000 46 H 3.523814 6.455022 6.092633 4.758720 4.400694 47 H 4.916957 6.925605 6.014275 4.911069 4.845062 48 H 3.563135 5.188302 4.585998 4.420075 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573678934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029606074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000006 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1278 220. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 -0.000003008 -0.000001858 2 9 -0.000000513 -0.000001594 -0.000000945 3 9 0.000002118 0.000002606 0.000001292 4 8 0.000000635 0.000000770 0.000000388 5 7 -0.000002086 0.000000683 0.000000825 6 7 -0.000002244 0.000001433 0.000001346 7 7 -0.000002813 0.000002168 0.000001907 8 7 0.000000449 -0.000000887 -0.000000646 9 7 0.000000131 0.000002006 0.000001245 10 6 -0.000002738 0.000002317 0.000001866 11 6 -0.000002336 0.000001116 0.000001113 12 6 -0.000001418 -0.000000348 0.000000014 13 6 0.000000081 -0.000000175 -0.000000116 14 6 0.000000776 -0.000001287 -0.000000977 15 6 0.000002284 -0.000001172 -0.000001148 16 6 0.000000387 -0.000001646 -0.000001079 17 6 -0.000000332 -0.000002557 -0.000001573 18 6 0.000000008 -0.000001383 -0.000000851 19 6 0.000000206 0.000001371 0.000000970 20 6 0.000000023 -0.000000650 -0.000000462 21 6 -0.000000700 -0.000001052 -0.000000550 22 6 -0.000000763 -0.000000318 -0.000000084 23 6 0.000000090 0.000000723 0.000000416 24 6 0.000000815 0.000001117 0.000000492 25 6 0.000000751 0.000000448 0.000000122 26 6 0.000000519 0.000000147 0.000000009 27 6 0.000001165 0.000001237 0.000000604 28 6 0.000001460 0.000001577 0.000000722 29 6 0.000001119 0.000000834 0.000000345 30 6 0.000000437 -0.000000237 -0.000000211 31 6 0.000000156 -0.000000541 -0.000000406 32 1 -0.000003014 0.000003050 0.000002471 33 1 -0.000002316 0.000000694 0.000000827 34 1 0.000000540 0.000000469 0.000000163 35 1 0.000000360 -0.000001995 -0.000001323 36 1 -0.000000709 -0.000003126 -0.000001882 37 1 -0.000001287 -0.000001888 -0.000000960 38 1 -0.000001226 -0.000000668 -0.000000190 39 1 0.000001400 0.000001953 0.000000997 40 1 0.000001343 0.000000718 0.000000237 41 1 0.000001456 0.000001832 0.000000915 42 1 0.000001362 0.000001120 0.000000472 43 1 0.000000152 -0.000000838 -0.000000556 44 1 -0.000001840 -0.000001033 -0.000000302 45 1 -0.000001693 -0.000000636 -0.000000113 46 1 0.000002716 -0.000000439 -0.000000750 47 1 0.000002732 -0.000001937 -0.000001707 48 1 0.000002596 -0.000000974 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003126 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000023 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 90 DE= 3.41D-11 DEPred=-2.39D-12 R=-1.43D+01 Trust test=-1.43D+01 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00286 0.00320 0.00438 0.00760 Eigenvalues --- 0.00872 0.00964 0.01504 0.01608 0.01657 Eigenvalues --- 0.01812 0.01905 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02291 0.02310 0.02442 Eigenvalues --- 0.02493 0.02596 0.03063 0.03409 0.04685 Eigenvalues --- 0.04816 0.04893 0.05271 0.05526 0.05565 Eigenvalues --- 0.05637 0.06075 0.06269 0.06747 0.07299 Eigenvalues --- 0.07368 0.08474 0.08501 0.09372 0.12785 Eigenvalues --- 0.15268 0.15729 0.15813 0.15922 0.15989 Eigenvalues --- 0.15998 0.16002 0.16005 0.16010 0.16018 Eigenvalues --- 0.16041 0.16110 0.16183 0.17086 0.18590 Eigenvalues --- 0.19330 0.20635 0.21397 0.22015 0.22132 Eigenvalues --- 0.22626 0.22971 0.23442 0.23753 0.23989 Eigenvalues --- 0.24377 0.24731 0.24955 0.24982 0.25078 Eigenvalues --- 0.25225 0.25479 0.25821 0.26001 0.27678 Eigenvalues --- 0.28048 0.29410 0.29770 0.30288 0.30608 Eigenvalues --- 0.31919 0.33705 0.34398 0.34461 0.34598 Eigenvalues --- 0.34606 0.34849 0.34890 0.34989 0.35302 Eigenvalues --- 0.35366 0.35390 0.35418 0.35431 0.35458 Eigenvalues --- 0.35660 0.35920 0.36054 0.36716 0.37178 Eigenvalues --- 0.41088 0.41447 0.42288 0.42315 0.42895 Eigenvalues --- 0.43131 0.43822 0.45379 0.46294 0.46566 Eigenvalues --- 0.46819 0.46990 0.47236 0.47371 0.47810 Eigenvalues --- 0.48278 0.48424 0.49511 0.51745 0.52351 Eigenvalues --- 0.53325 0.54242 0.54951 0.56188 0.59550 Eigenvalues --- 0.63963 0.67568 1.25936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.88538267D-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= 2.25952513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.421449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984555 6.706574 2 9 0 -2.013901 10.796830 2.824173 3 9 0 2.464211 9.475789 0.054676 4 8 0 1.049262 8.394192 4.507852 5 7 0 1.082888 11.160497 5.095211 6 7 0 2.109129 10.876168 5.923579 7 7 0 2.699901 12.491240 4.453081 8 7 0 -0.529462 7.361486 6.476719 9 7 0 3.814896 4.263607 11.912355 10 6 0 3.051027 11.701018 5.500396 11 6 0 1.453070 12.115828 4.224250 12 6 0 -0.144417 10.404217 5.144752 13 6 0 -0.083993 9.167702 4.205085 14 6 0 -1.387622 8.322165 4.372804 15 6 0 -1.376701 7.099896 3.447590 16 6 0 -1.519712 7.874382 5.800287 17 6 0 -2.201393 7.296830 8.062143 18 6 0 -0.888187 7.035688 7.764750 19 6 0 3.015961 4.735902 11.210897 20 6 0 0.111700 6.450424 8.664228 21 6 0 -0.089890 6.417048 10.052482 22 6 0 0.857210 5.852467 10.892012 23 6 0 2.034409 5.315567 10.349297 24 6 0 2.251703 5.350599 8.964502 25 6 0 1.295018 5.914491 8.134176 26 6 0 0.063128 9.644428 2.769078 27 6 0 1.203937 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739056 29 6 0 0.394709 10.599311 0.128557 30 6 0 -0.748832 10.926076 0.851647 31 6 0 -0.893630 10.448154 2.145100 32 1 0 4.024547 11.737363 5.970450 33 1 0 0.791189 12.502602 3.462572 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956952 4.125580 36 1 0 -2.739531 7.104574 8.979822 37 1 0 -0.985667 6.851639 10.484769 38 1 0 0.697428 5.831994 11.965094 39 1 0 3.163597 4.934121 8.548906 40 1 0 1.454391 5.936734 7.061484 41 1 0 1.972789 8.705777 2.481424 42 1 0 0.543986 10.955175 -0.885126 43 1 0 -1.529220 11.547655 0.425440 44 1 0 -0.975080 11.057001 4.874438 45 1 0 -0.276058 10.079115 6.177954 46 1 0 -0.498538 6.482911 3.651311 47 1 0 -2.273884 6.495028 3.601594 48 1 0 -1.346518 7.412875 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893388 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621836 4.241511 4.796114 0.000000 5 N 5.414372 3.857456 5.491201 2.828174 0.000000 6 N 5.918664 5.158681 6.044103 3.047590 1.349151 7 N 7.604258 5.267285 5.338021 4.417399 2.190420 8 N 2.553787 5.229363 7.394254 2.726772 4.352094 9 N 9.344815 12.619546 13.022894 8.918359 10.074941 10 C 7.199033 5.799415 5.912010 3.990902 2.080843 11 C 6.558820 3.964828 5.037614 3.754206 1.344717 12 C 4.052417 3.005695 5.794462 2.422955 1.442461 13 C 4.016653 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200260 7.172740 2.922365 4.250790 17 C 1.714922 6.302498 9.520254 4.940035 5.875127 18 C 2.541727 6.310525 8.754308 4.025746 5.293924 19 C 8.184068 11.505281 12.133928 7.885543 9.078205 20 C 3.979944 7.583909 9.423987 4.683238 5.988813 21 C 4.700435 8.667915 10.762688 5.995805 6.960622 22 C 6.075046 9.888378 11.539444 6.874208 7.863143 23 C 6.759569 10.151874 11.111768 6.676145 7.916693 24 C 6.290303 9.249889 9.820761 5.529109 7.077603 25 C 4.973005 7.936139 8.906636 4.399947 6.066374 26 C 5.254862 2.375945 3.627894 2.357729 2.957916 27 C 6.423560 3.626401 2.351194 2.647351 3.572531 28 C 7.602523 4.082106 1.346418 4.033786 4.571503 29 C 7.848567 3.620325 2.355970 4.946637 5.045410 30 C 6.926740 2.346904 3.614158 4.797021 4.627956 31 C 5.594082 1.355625 4.073139 3.684588 3.621769 32 H 7.994055 6.873610 6.522711 4.708323 3.122847 33 H 6.728630 3.344510 4.855343 4.247146 2.133505 34 H 4.076665 4.769138 5.747011 0.978883 3.237579 35 H 2.859032 2.265177 6.244493 3.361237 4.105286 36 H 2.451017 7.214659 10.599992 6.001382 6.793497 37 H 4.426876 8.677934 11.294895 6.499534 7.203647 38 H 6.776609 10.749760 12.580016 7.892978 8.702690 39 H 7.115646 9.692802 9.657527 5.724737 7.417892 40 H 4.911217 7.321502 7.914544 3.567109 5.593921 41 H 6.561618 4.514828 2.592975 2.248644 3.694517 42 H 8.887388 4.508521 2.599822 5.991507 6.008078 43 H 7.368716 2.559799 4.514153 5.767060 5.364676 44 H 4.108319 2.313099 6.128545 3.364951 2.072362 45 H 3.472948 3.844874 6.735548 2.717476 2.046571 46 H 4.221827 4.646544 5.538138 2.604293 5.144469 47 H 3.518545 4.379209 6.626847 3.933374 5.938469 48 H 4.646104 3.475038 4.927577 3.338099 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390483 0.000000 9 N 9.083009 11.161449 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849457 0.000000 11 C 2.203381 1.322076 5.622083 11.240221 2.086644 12 C 2.430592 3.595027 3.343741 9.959102 3.466848 13 C 3.268311 4.342519 2.936185 9.932447 4.233659 14 C 4.599468 5.839134 2.466941 10.019127 5.691196 15 C 5.704538 6.833468 3.156242 10.327123 6.707392 16 C 4.711094 6.398084 1.304306 8.879928 5.968646 17 C 5.997142 8.001869 2.305017 7.760175 7.317604 18 C 5.207984 7.321515 1.376174 6.856096 6.512297 19 C 8.153584 10.291416 6.471179 1.163359 9.006880 20 C 5.575670 7.805383 2.454857 5.389449 6.798398 21 C 6.462760 8.719635 3.724415 4.831541 7.648998 22 C 7.175667 9.430199 4.867732 3.509057 8.251539 23 C 7.107239 9.311205 5.075045 2.592278 8.082038 24 C 6.308681 8.458284 4.238822 3.509268 7.277827 25 C 5.492518 7.666667 2.858266 4.832168 6.595776 26 C 3.956537 4.229985 4.394268 11.252934 4.540617 27 C 4.285100 4.257640 5.156893 11.401964 4.591678 28 C 5.349019 4.780776 6.511809 12.710872 5.401298 29 C 6.049642 5.253076 7.185872 13.809298 6.093146 30 C 5.821935 5.226263 6.663021 13.695086 6.053951 31 C 4.845272 4.734390 5.331328 12.482713 5.328039 32 H 2.100639 2.150681 6.335899 9.550248 1.081672 33 H 3.230915 2.150446 6.104120 12.182885 3.146765 34 H 3.244092 4.993178 1.871396 8.084037 4.359048 35 H 5.084491 6.084805 3.317761 10.924846 6.118860 36 H 6.861125 8.893536 3.349020 7.722134 8.170940 37 H 6.824885 9.042664 4.066022 5.637492 8.040855 38 H 7.996029 10.236493 5.828110 3.490161 9.043074 39 H 6.581198 8.608185 4.881060 3.490927 7.422733 40 H 5.110922 7.163562 2.511483 5.648211 6.181684 41 H 4.071563 4.329648 4.902118 10.586251 4.387284 42 H 6.986729 5.958517 8.262182 14.807143 6.900466 43 H 6.627066 5.915886 7.425732 14.613903 6.837935 44 H 3.262781 3.967375 4.052494 10.891572 4.125059 45 H 2.527670 4.201174 2.745720 9.134517 3.762864 46 H 5.591407 6.853675 2.959017 9.579973 6.576257 47 H 6.617916 7.836972 3.472765 10.541406 7.685211 48 H 6.028821 6.809966 4.157437 11.270758 6.880028 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324812 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413981 2.953172 2.505721 1.501887 2.481021 17 C 7.162909 4.732671 4.781260 3.914684 4.691801 18 C 6.620004 4.331809 4.226515 3.661933 4.345186 19 C 10.281983 8.883462 8.850535 8.888888 9.227832 20 C 7.321850 5.299508 5.225501 4.916065 5.463558 21 C 8.296089 6.323472 6.462057 6.129626 6.763635 22 C 9.167540 7.399505 7.522741 7.323847 7.871839 23 C 9.170480 7.597955 7.554992 7.514545 7.902725 24 C 8.299164 6.772808 6.532825 6.569519 6.830935 25 C 7.332740 5.582675 5.284204 5.209737 5.523346 26 C 3.187049 2.502835 1.520207 2.534758 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185642 4.691623 3.804264 4.784177 4.697604 29 C 4.493846 5.048854 4.347037 5.135731 5.138071 30 C 4.199801 4.366738 3.844403 4.425715 4.666132 31 C 3.551197 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596031 7.552774 33 H 1.080664 2.847510 3.526872 4.801229 5.821444 34 H 4.365933 2.663780 1.921353 2.471825 3.048571 35 H 4.862589 2.744967 2.170135 1.093037 2.158187 36 H 8.081215 5.685949 5.840077 4.953261 5.697624 37 H 8.535410 6.468717 6.753636 6.299216 7.052406 38 H 9.998911 8.254149 8.482647 8.257799 8.857621 39 H 8.556019 7.242456 6.880322 7.045016 7.164378 40 H 6.799346 5.117466 4.578733 4.582174 4.735848 41 H 3.864711 3.802706 2.723001 3.875157 3.838152 42 H 5.317826 6.094004 5.431360 6.189482 6.109390 43 H 4.862903 5.049458 4.694525 5.099561 5.379517 44 H 2.727594 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753364 4.188322 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610128 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942887 3.760032 2.451170 2.424746 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850543 6.217380 5.715529 10.201821 6.704985 27 C 4.868738 7.214201 6.515733 10.418637 7.308209 28 C 6.129054 8.515474 7.875037 11.750647 8.692784 29 C 6.577140 8.977076 8.523888 12.808933 9.494790 30 C 5.864822 8.201988 7.933822 12.641439 9.044800 31 C 4.514053 6.830262 6.574604 11.406288 7.713078 32 H 6.759467 7.928168 7.032796 8.803408 7.107640 33 H 5.676760 7.563839 7.156549 11.194096 8.009232 34 H 2.412189 4.131129 3.107945 7.020673 3.706122 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862354 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882385 4.631246 2.673440 3.409773 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839397 42 H 7.644926 10.048593 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359000 5.079782 4.953020 9.799765 6.063345 45 H 2.559327 3.872750 3.486413 8.044739 4.415803 46 H 2.756281 4.797668 4.168666 8.517693 5.050029 47 H 2.702896 4.532619 4.420898 9.432840 5.596719 48 H 3.435155 5.726814 5.396809 10.189076 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967896 8.999533 8.949006 7.849210 6.649380 27 C 8.626746 9.520300 9.268238 8.057026 6.988822 28 C 10.013043 10.904591 10.627080 9.395069 8.353974 29 C 10.780094 11.772781 11.621965 10.443721 9.319228 30 C 10.267468 11.363529 11.376712 10.291140 9.073507 31 C 8.911930 10.034652 10.110673 9.076477 7.823894 32 H 7.867486 8.299747 8.023367 7.273107 6.785122 33 H 9.013167 9.971220 10.031254 9.140869 8.092029 34 H 5.029541 5.920320 5.767782 4.661049 3.470594 35 H 6.797985 8.064121 8.383644 7.524491 6.151323 36 H 2.940049 4.261548 5.278874 5.290471 4.290571 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173974 8.951195 8.567424 7.305157 6.340683 42 H 11.858654 12.838875 12.658546 11.460486 10.359554 43 H 11.003396 12.152338 12.248318 11.207785 9.956578 44 H 7.008912 8.164291 8.484996 7.726821 6.498049 45 H 5.334544 6.432044 6.740159 6.042623 4.862013 46 H 6.414540 7.393461 7.255448 6.089003 4.861690 47 H 6.811011 7.960329 8.092219 7.109954 5.798136 48 H 7.817979 8.910328 8.888746 7.764270 6.488127 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506542 5.411265 6.186150 6.971269 7.045954 33 H 3.029879 3.510036 3.877426 3.859452 3.416728 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271802 8.289873 9.586884 10.019058 9.199673 37 H 8.272336 9.073241 10.446638 11.099622 10.462035 38 H 9.975154 10.539349 11.924634 12.764111 12.310566 39 H 8.075042 8.096450 9.378544 10.519666 10.509920 40 H 5.840151 6.067103 7.410087 8.421878 8.264974 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977914 4.908333 4.960765 4.031275 45 H 3.453177 4.465034 5.683899 6.108660 5.413908 46 H 3.330013 3.685452 4.785986 5.491122 5.257611 47 H 4.009169 4.748929 5.679546 6.002376 5.433432 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362691 0.000000 33 H 2.965655 4.162889 0.000000 34 H 4.428250 4.986967 4.937422 0.000000 35 H 2.822265 7.099925 4.713164 3.478064 0.000000 36 H 7.829451 8.733373 8.487917 5.171038 5.219397 37 H 9.082592 8.327763 9.187049 5.558410 6.815499 38 H 10.966890 9.048694 10.807344 6.942575 8.936776 39 H 9.374134 7.326238 9.422368 4.961471 8.060636 40 H 7.073680 6.437652 7.516824 2.702911 5.604245 41 H 3.371253 5.057028 4.095694 3.176298 4.531469 42 H 3.392062 7.728198 4.621485 6.934235 6.071578 43 H 2.137780 7.850315 3.939593 6.552772 4.572900 44 H 2.797609 5.163371 2.683810 3.641945 2.564588 45 H 4.096522 4.613897 3.792836 2.552912 3.055816 46 H 4.260037 7.310675 6.159196 2.615243 3.063802 47 H 4.433247 8.530170 6.745736 3.861946 2.517265 48 H 3.079505 7.764842 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726943 2.462487 0.000000 39 H 6.304243 4.963953 4.307959 0.000000 40 H 4.757400 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731771 9.991255 7.242773 5.377108 42 H 11.087192 12.184144 13.834691 11.494190 9.442574 43 H 9.715105 11.114770 13.068678 11.478329 9.188114 44 H 5.965663 7.011490 8.965231 8.253484 6.074753 45 H 4.771484 5.428518 7.244080 6.627488 4.575413 46 H 5.813910 6.860715 8.424549 6.308441 3.967559 47 H 5.432653 7.011760 8.900362 7.515220 5.116891 48 H 6.732057 8.111574 9.907312 8.017855 5.634460 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957392 4.510144 0.000000 45 H 4.539571 7.164290 6.067820 1.773145 0.000000 46 H 3.523808 6.455018 6.092632 4.758721 4.400693 47 H 4.916953 6.925602 6.014276 4.911071 4.845061 48 H 3.563132 5.188299 4.585997 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573333484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029260701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000009 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2106 1195. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 856. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 367. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000171 -0.000003041 -0.000001881 2 9 -0.000000461 -0.000001631 -0.000000928 3 9 0.000002143 0.000002612 0.000001264 4 8 0.000000641 0.000000715 0.000000294 5 7 -0.000002116 0.000000721 0.000000774 6 7 -0.000002180 0.000001455 0.000001253 7 7 -0.000002778 0.000002109 0.000001889 8 7 0.000000402 -0.000000856 -0.000000678 9 7 0.000000098 0.000002023 0.000001208 10 6 -0.000002706 0.000002328 0.000001970 11 6 -0.000002425 0.000001136 0.000001200 12 6 -0.000001453 -0.000000442 -0.000000017 13 6 0.000000182 -0.000000101 -0.000000174 14 6 0.000000747 -0.000001348 -0.000000926 15 6 0.000002323 -0.000001106 -0.000001089 16 6 0.000000365 -0.000001640 -0.000001109 17 6 -0.000000440 -0.000002497 -0.000001572 18 6 0.000000032 -0.000001394 -0.000000880 19 6 0.000000125 0.000001423 0.000000901 20 6 0.000000060 -0.000000689 -0.000000367 21 6 -0.000000695 -0.000001020 -0.000000576 22 6 -0.000000550 -0.000000407 -0.000000155 23 6 0.000000022 0.000000746 0.000000456 24 6 0.000000785 0.000001109 0.000000606 25 6 0.000000789 0.000000394 0.000000144 26 6 0.000000455 0.000000188 0.000000043 27 6 0.000001212 0.000001255 0.000000563 28 6 0.000001413 0.000001551 0.000000822 29 6 0.000001127 0.000000860 0.000000307 30 6 0.000000478 -0.000000246 -0.000000251 31 6 0.000000095 -0.000000555 -0.000000303 32 1 -0.000003009 0.000003074 0.000002465 33 1 -0.000002324 0.000000696 0.000000827 34 1 0.000000575 0.000000399 0.000000280 35 1 0.000000337 -0.000001973 -0.000001337 36 1 -0.000000667 -0.000003146 -0.000001854 37 1 -0.000001298 -0.000001848 -0.000000962 38 1 -0.000001223 -0.000000646 -0.000000208 39 1 0.000001367 0.000001937 0.000001001 40 1 0.000001321 0.000000712 0.000000203 41 1 0.000001448 0.000001840 0.000000906 42 1 0.000001355 0.000001121 0.000000479 43 1 0.000000143 -0.000000838 -0.000000563 44 1 -0.000001838 -0.000000996 -0.000000394 45 1 -0.000001721 -0.000000605 -0.000000076 46 1 0.000002700 -0.000000440 -0.000000758 47 1 0.000002716 -0.000001961 -0.000001718 48 1 0.000002598 -0.000000976 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000029 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 91 DE= -1.68D-11 DEPred=-3.42D-12 R= 4.92D+00 Trust test= 4.92D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00297 0.00327 0.00460 0.00705 Eigenvalues --- 0.00873 0.00967 0.01506 0.01610 0.01657 Eigenvalues --- 0.01812 0.01905 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02290 0.02310 0.02443 Eigenvalues --- 0.02493 0.02609 0.03062 0.03410 0.04686 Eigenvalues --- 0.04818 0.04899 0.05272 0.05522 0.05561 Eigenvalues --- 0.05636 0.06072 0.06300 0.06733 0.07266 Eigenvalues --- 0.07355 0.08471 0.08497 0.09372 0.12781 Eigenvalues --- 0.15193 0.15734 0.15809 0.15915 0.15990 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16018 Eigenvalues --- 0.16040 0.16113 0.16171 0.17059 0.18578 Eigenvalues --- 0.19333 0.20712 0.21364 0.22016 0.22183 Eigenvalues --- 0.22684 0.22972 0.23426 0.23751 0.23984 Eigenvalues --- 0.24380 0.24730 0.24955 0.24987 0.25078 Eigenvalues --- 0.25229 0.25505 0.25822 0.25989 0.27688 Eigenvalues --- 0.27989 0.29404 0.29770 0.30286 0.30609 Eigenvalues --- 0.31936 0.33711 0.34396 0.34462 0.34598 Eigenvalues --- 0.34608 0.34850 0.34891 0.34983 0.35302 Eigenvalues --- 0.35366 0.35390 0.35422 0.35431 0.35457 Eigenvalues --- 0.35660 0.35921 0.36057 0.36716 0.37176 Eigenvalues --- 0.40987 0.41437 0.42211 0.42305 0.42912 Eigenvalues --- 0.43138 0.43779 0.45379 0.46358 0.46569 Eigenvalues --- 0.46824 0.47040 0.47239 0.47350 0.47813 Eigenvalues --- 0.48262 0.48369 0.49522 0.51796 0.52335 Eigenvalues --- 0.53321 0.54223 0.54964 0.56196 0.59541 Eigenvalues --- 0.63972 0.67603 1.25956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.50938658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32101585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 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0.00000 3.13993 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01630 0.00000 0.00000 0.00000 0.00000 0.01630 D89 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D90 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D91 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D95 -0.00383 0.00000 0.00000 -0.00000 -0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13272 0.00000 0.00000 -0.00000 -0.00000 -3.13272 D99 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D100 0.00495 0.00000 0.00000 -0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.064429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706576 2 9 0 -2.013902 10.796821 2.824170 3 9 0 2.464222 9.475800 0.054683 4 8 0 1.049264 8.394190 4.507854 5 7 0 1.082882 11.160500 5.095210 6 7 0 2.109128 10.876171 5.923572 7 7 0 2.699885 12.491256 4.453082 8 7 0 -0.529462 7.361481 6.476717 9 7 0 3.814892 4.263595 11.912351 10 6 0 3.051020 11.701028 5.500390 11 6 0 1.453055 12.115839 4.224254 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205085 14 6 0 -1.387620 8.322160 4.372803 15 6 0 -1.376695 7.099892 3.447590 16 6 0 -1.519711 7.874379 5.800286 17 6 0 -2.201390 7.296836 8.062145 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015958 4.735893 11.210894 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089878 6.417070 10.052484 22 6 0 0.857222 5.852487 10.892013 23 6 0 2.034407 5.315560 10.349295 24 6 0 2.251689 5.350569 8.964497 25 6 0 1.295005 5.914464 8.134172 26 6 0 0.063131 9.644427 2.769079 27 6 0 1.203943 9.323247 2.033708 28 6 0 1.350985 9.800105 0.739061 29 6 0 0.394715 10.599314 0.128561 30 6 0 -0.748828 10.926074 0.851648 31 6 0 -0.893629 10.448150 2.145100 32 1 0 4.024542 11.737376 5.970439 33 1 0 0.791168 12.502616 3.462582 34 1 0 0.849608 7.941602 5.352551 35 1 0 -2.242405 8.956946 4.125577 36 1 0 -2.739526 7.104585 8.979826 37 1 0 -0.985644 6.851682 10.484773 38 1 0 0.697449 5.832032 11.965097 39 1 0 3.163573 4.934071 8.548899 40 1 0 1.454368 5.936690 7.061479 41 1 0 1.972796 8.705784 2.481429 42 1 0 0.543994 10.955180 -0.885122 43 1 0 -1.529218 11.547650 0.425440 44 1 0 -0.975085 11.056995 4.874436 45 1 0 -0.276061 10.079114 6.177954 46 1 0 -0.498533 6.482907 3.651313 47 1 0 -2.273879 6.495022 3.601591 48 1 0 -1.346510 7.412869 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414365 3.857454 5.491195 2.828177 0.000000 6 N 5.918661 5.158678 6.044086 3.047588 1.349151 7 N 7.604251 5.267281 5.338016 4.417408 2.190420 8 N 2.553787 5.229361 7.394255 2.726772 4.352098 9 N 9.344814 12.619545 13.022891 8.918357 10.074950 10 C 7.199029 5.799411 5.911995 3.990906 2.080843 11 C 6.558810 3.964824 5.037617 3.754217 1.344717 12 C 4.052408 3.005695 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744834 3.802890 5.648840 2.946973 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250790 17 C 1.714922 6.302494 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293924 19 C 8.184067 11.505281 12.133926 7.885542 9.078214 20 C 3.979944 7.583907 9.423987 4.683236 5.988816 21 C 4.700435 8.667906 10.762679 5.995795 6.960607 22 C 6.075047 9.888371 11.539435 6.874200 7.863133 23 C 6.759568 10.151873 11.111767 6.676144 7.916700 24 C 6.290301 9.249894 9.820768 5.529116 7.077627 25 C 4.973003 7.936145 8.906645 4.399956 6.066398 26 C 5.254860 2.375945 3.627894 2.357729 2.957914 27 C 6.423560 3.626400 2.351194 2.647352 3.572527 28 C 7.602523 4.082106 1.346418 4.033787 4.571497 29 C 7.848566 3.620325 2.355970 4.946637 5.045404 30 C 6.926737 2.346904 3.614158 4.797022 4.627951 31 C 5.594078 1.355625 4.073139 3.684588 3.621766 32 H 7.994053 6.873606 6.522691 4.708325 3.122848 33 H 6.728617 3.344506 4.855357 4.247160 2.133505 34 H 4.076663 4.769138 5.747012 0.978883 3.237584 35 H 2.859032 2.265174 6.244495 3.361237 4.105286 36 H 2.451018 7.214655 10.599992 6.001379 6.793490 37 H 4.426877 8.677918 11.294880 6.499518 7.203617 38 H 6.776610 10.749749 12.580003 7.892965 8.702671 39 H 7.115644 9.692812 9.657541 5.724751 7.417929 40 H 4.911214 7.321513 7.914561 3.567130 5.593962 41 H 6.561619 4.514828 2.592975 2.248645 3.694514 42 H 8.887387 4.508521 2.599822 5.991507 6.008072 43 H 7.368712 2.559799 4.514153 5.767060 5.364671 44 H 4.108309 2.313098 6.128541 3.364951 2.072361 45 H 3.472940 3.844874 6.735546 2.717478 2.046572 46 H 4.221831 4.646543 5.538146 2.604293 5.144471 47 H 3.518554 4.379206 6.626854 3.933374 5.938470 48 H 4.646108 3.475037 4.927583 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429579 6.390491 0.000000 9 N 9.083021 11.161468 7.616852 0.000000 10 C 1.321603 1.358164 5.710055 9.849476 0.000000 11 C 2.203381 1.322076 5.622088 11.240234 2.086644 12 C 2.430593 3.595027 3.343742 9.959105 3.466849 13 C 3.268308 4.342522 2.936185 9.932446 4.233658 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833471 3.156239 10.327117 6.707392 16 C 4.711096 6.398086 1.304306 8.879927 5.968648 17 C 5.997140 8.001864 2.305017 7.760174 7.317602 18 C 5.207987 7.321518 1.376173 6.856095 6.512301 19 C 8.153596 10.291433 6.471179 1.163359 9.006898 20 C 5.575676 7.805391 2.454857 5.389448 6.798407 21 C 6.462748 8.719622 3.724413 4.831542 7.648987 22 C 7.175659 9.430191 4.867730 3.509057 8.251533 23 C 7.107250 9.311219 5.075044 2.592278 8.082053 24 C 6.308711 8.458319 4.238823 3.509268 7.277864 25 C 5.492548 7.666701 2.858268 4.832167 6.595811 26 C 3.956529 4.229985 4.394267 11.252933 4.540611 27 C 4.285087 4.257639 5.156893 11.401961 4.591668 28 C 5.349005 4.780772 6.511810 12.710869 5.401285 29 C 6.049629 5.253069 7.185872 13.809297 6.093133 30 C 5.821925 5.226255 6.663021 13.695084 6.053941 31 C 4.845266 4.734385 5.331327 12.482712 5.328032 32 H 2.100639 2.150680 6.335908 9.550271 1.081672 33 H 3.230915 2.150446 6.104124 12.182897 3.146765 34 H 3.244095 4.993188 1.871396 8.084035 4.359055 35 H 5.084491 6.084804 3.317761 10.924846 6.118859 36 H 6.861122 8.893528 3.349020 7.722133 8.170936 37 H 6.824857 9.042633 4.066018 5.637493 8.040826 38 H 7.996011 10.236473 5.828108 3.490162 9.043055 39 H 6.581242 8.608239 4.881062 3.490926 7.422789 40 H 5.110970 7.163616 2.511486 5.648211 6.181739 41 H 4.071549 4.329651 4.902119 10.586249 4.387275 42 H 6.986716 5.958508 8.262182 14.807141 6.900452 43 H 6.627058 5.915877 7.425731 14.613902 6.837925 44 H 3.262782 3.967372 4.052494 10.891576 4.125059 45 H 2.527674 4.201175 2.745723 9.134521 3.762867 46 H 5.591406 6.853682 2.959013 9.579965 6.576260 47 H 6.617915 7.836975 3.472764 10.541401 7.685212 48 H 6.028816 6.809967 4.157434 11.270751 6.880025 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162901 4.732664 4.781257 3.914684 4.691804 18 C 6.620004 4.331806 4.226513 3.661932 4.345186 19 C 10.281994 8.883465 8.850534 8.888886 9.227826 20 C 7.321854 5.299508 5.225499 4.916065 5.463556 21 C 8.296075 6.323458 6.462048 6.129623 6.763635 22 C 9.167530 7.399495 7.522733 7.323845 7.871838 23 C 9.170490 7.597957 7.554991 7.514543 7.902720 24 C 8.299193 6.772823 6.532832 6.569519 6.830927 25 C 7.332768 5.582691 5.284212 5.209738 5.523339 26 C 3.187052 2.502833 1.520207 2.534758 3.001356 27 C 3.557966 3.558815 2.529397 3.631768 3.688098 28 C 4.185644 4.691620 3.804263 4.784178 4.697608 29 C 4.493844 5.048851 4.347037 5.135732 5.138074 30 C 4.199798 4.366736 3.844403 4.425715 4.666134 31 C 3.551196 3.092112 2.557070 3.118737 3.625006 32 H 3.131285 4.454136 5.157495 6.596032 7.552774 33 H 1.080664 2.847509 3.526879 4.801232 5.821450 34 H 4.365943 2.663782 1.921354 2.471825 3.048570 35 H 4.862588 2.744967 2.170135 1.093037 2.158187 36 H 8.081205 5.685942 5.840074 4.953262 5.697628 37 H 8.535379 6.468691 6.753620 6.299211 7.052409 38 H 9.998890 8.254132 8.482635 8.257795 8.857622 39 H 8.556063 7.242479 6.880334 7.045018 7.164368 40 H 6.799392 5.117494 4.578751 4.582176 4.735837 41 H 3.864718 3.802704 2.723001 3.875159 3.838157 42 H 5.317824 6.094002 5.431359 6.189483 6.109393 43 H 4.862898 5.049457 4.694525 5.099560 5.379518 44 H 2.727590 1.090503 2.193517 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753365 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205620 4.263832 1.428919 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868739 7.214200 6.515733 10.418635 7.308208 28 C 6.129055 8.515473 7.875036 11.750645 8.692783 29 C 6.577140 8.977075 8.523887 12.808932 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759470 7.928168 7.032803 8.803430 7.107651 33 H 5.676759 7.563829 7.156547 11.194106 8.009234 34 H 2.412189 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646335 6.839396 42 H 7.644926 10.048592 9.603845 13.824028 10.567393 43 H 6.510145 8.765871 8.639109 13.541960 9.826087 44 H 3.358997 5.079774 4.953017 9.799768 6.063344 45 H 2.559327 3.872742 3.486410 8.044743 4.415803 46 H 2.756281 4.797670 4.168665 8.517686 5.050025 47 H 2.702897 4.532626 4.420900 9.432836 5.596719 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949004 7.849217 6.649388 27 C 8.626737 9.520292 9.268236 8.057033 6.988831 28 C 10.013034 10.904583 10.627078 9.395075 8.353981 29 C 10.780085 11.772773 11.621964 10.443728 9.319236 30 C 10.267459 11.363521 11.376711 10.291146 9.073513 31 C 8.911921 10.034644 10.110672 9.076483 7.823900 32 H 7.867476 8.299743 8.023387 7.273149 6.785162 33 H 9.013152 9.971209 10.031262 9.140895 8.092054 34 H 5.029532 5.920312 5.767780 4.661055 3.470602 35 H 6.797982 8.064119 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567422 7.305164 6.340692 42 H 11.858645 12.838867 12.658545 11.460493 10.359561 43 H 11.003387 12.152331 12.248317 11.207791 9.956584 44 H 7.008899 8.164281 8.484998 7.726834 6.498062 45 H 5.334530 6.432034 6.740162 6.042638 4.862031 46 H 6.414540 7.393459 7.255442 6.088993 4.861680 47 H 6.811017 7.960332 8.092215 7.109943 5.798126 48 H 7.817978 8.910326 8.888741 7.764262 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506534 5.411252 6.186133 6.971253 7.045942 33 H 3.029889 3.510050 3.877439 3.859460 3.416731 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102054 36 H 7.271799 8.289872 9.586883 10.019057 9.199671 37 H 8.272320 9.073225 10.446623 11.099606 10.462019 38 H 9.975142 10.539336 11.924621 12.764098 12.310553 39 H 8.075055 8.096464 9.378557 10.519679 10.509931 40 H 5.840167 6.067121 7.410103 8.421893 8.264988 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960762 4.031272 45 H 3.453177 4.465033 5.683897 6.108658 5.413907 46 H 3.330016 3.685458 4.785993 5.491127 5.257614 47 H 4.009170 4.748932 5.679550 6.002379 5.433432 48 H 2.665080 3.207651 3.966908 4.283437 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362683 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986973 4.937433 0.000000 35 H 2.822264 7.099925 4.713162 3.478064 0.000000 36 H 7.829448 8.733372 8.487904 5.171035 5.219397 37 H 9.082576 8.327735 9.187016 5.558396 6.815494 38 H 10.966878 9.048677 10.807322 6.942564 8.936772 39 H 9.374145 7.326301 9.422409 4.961483 8.060639 40 H 7.073694 6.437711 7.516866 2.702932 5.604248 41 H 3.371253 5.057016 4.095710 3.176298 4.531470 42 H 3.392062 7.728180 4.621492 6.934236 6.071578 43 H 2.137780 7.850303 3.939592 6.552772 4.572898 44 H 2.797607 5.163372 2.683803 3.641946 2.564585 45 H 4.096522 4.613901 3.792833 2.552915 3.055817 46 H 4.260038 7.310676 6.159207 2.615240 3.063802 47 H 4.433247 8.530171 6.745741 3.861945 2.517265 48 H 3.079505 7.764838 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757393 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731756 9.991242 7.242787 5.377128 42 H 11.087191 12.184129 13.834678 11.494203 9.442589 43 H 9.715102 11.114755 13.068666 11.478341 9.188127 44 H 5.965655 7.011465 8.965215 8.253506 6.074778 45 H 4.771475 5.428491 7.244063 6.627513 4.575443 46 H 5.813913 6.860717 8.424548 6.308428 3.967544 47 H 5.432661 7.011771 8.900369 7.515205 5.116872 48 H 6.732062 8.111575 9.907311 8.017845 5.634450 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957388 4.510141 0.000000 45 H 4.539569 7.164288 6.067818 1.773146 0.000000 46 H 3.523815 6.455023 6.092634 4.758719 4.400694 47 H 4.916958 6.925606 6.014276 4.911069 4.845063 48 H 3.563136 5.188303 4.585999 4.420075 4.745786 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574333489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030260596 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000013 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000310 -0.000002986 -0.000001866 2 9 -0.000000534 -0.000001584 -0.000000947 3 9 0.000002121 0.000002604 0.000001290 4 8 0.000000625 0.000000770 0.000000396 5 7 -0.000001935 0.000000632 0.000000939 6 7 -0.000002387 0.000001493 0.000001228 7 7 -0.000002712 0.000002263 0.000001860 8 7 0.000000373 -0.000000880 -0.000000610 9 7 0.000000161 0.000001984 0.000001275 10 6 -0.000002759 0.000002234 0.000001951 11 6 -0.000002510 0.000001014 0.000001105 12 6 -0.000001346 -0.000000264 0.000000041 13 6 0.000000044 -0.000000184 -0.000000126 14 6 0.000000785 -0.000001253 -0.000001004 15 6 0.000002272 -0.000001177 -0.000001157 16 6 0.000000502 -0.000001702 -0.000001033 17 6 -0.000000314 -0.000002574 -0.000001525 18 6 0.000000074 -0.000001364 -0.000000964 19 6 0.000000043 0.000001473 0.000000826 20 6 0.000000015 -0.000000651 -0.000000476 21 6 -0.000000699 -0.000001058 -0.000000531 22 6 -0.000000706 -0.000000351 -0.000000101 23 6 0.000000185 0.000000668 0.000000456 24 6 0.000000803 0.000001117 0.000000585 25 6 0.000000754 0.000000452 0.000000126 26 6 0.000000532 0.000000144 0.000000012 27 6 0.000001131 0.000001235 0.000000633 28 6 0.000001465 0.000001581 0.000000701 29 6 0.000001111 0.000000838 0.000000349 30 6 0.000000417 -0.000000238 -0.000000181 31 6 0.000000209 -0.000000557 -0.000000447 32 1 -0.000002990 0.000003063 0.000002474 33 1 -0.000002300 0.000000709 0.000000810 34 1 0.000000548 0.000000479 0.000000147 35 1 0.000000359 -0.000002004 -0.000001319 36 1 -0.000000728 -0.000003126 -0.000001874 37 1 -0.000001291 -0.000001889 -0.000000955 38 1 -0.000001235 -0.000000665 -0.000000198 39 1 0.000001386 0.000001961 0.000000991 40 1 0.000001345 0.000000716 0.000000245 41 1 0.000001463 0.000001829 0.000000914 42 1 0.000001364 0.000001118 0.000000469 43 1 0.000000156 -0.000000839 -0.000000558 44 1 -0.000001835 -0.000001051 -0.000000288 45 1 -0.000001700 -0.000000633 -0.000000138 46 1 0.000002719 -0.000000438 -0.000000748 47 1 0.000002734 -0.000001935 -0.000001706 48 1 0.000002596 -0.000000978 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003126 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000030 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 92 DE= -2.32D-11 DEPred=-5.06D-12 R= 4.58D+00 Trust test= 4.58D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00220 0.00284 0.00320 0.00440 0.00770 Eigenvalues --- 0.00871 0.00965 0.01502 0.01608 0.01657 Eigenvalues --- 0.01812 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02291 0.02310 0.02443 Eigenvalues --- 0.02493 0.02599 0.03063 0.03410 0.04685 Eigenvalues --- 0.04815 0.04895 0.05272 0.05527 0.05565 Eigenvalues --- 0.05637 0.06075 0.06269 0.06747 0.07300 Eigenvalues --- 0.07372 0.08474 0.08507 0.09372 0.12796 Eigenvalues --- 0.15280 0.15749 0.15818 0.15926 0.15989 Eigenvalues --- 0.15998 0.16002 0.16005 0.16010 0.16020 Eigenvalues --- 0.16042 0.16109 0.16186 0.17118 0.18587 Eigenvalues --- 0.19335 0.20660 0.21391 0.22016 0.22144 Eigenvalues --- 0.22633 0.22972 0.23440 0.23755 0.23992 Eigenvalues --- 0.24384 0.24727 0.24951 0.24986 0.25077 Eigenvalues --- 0.25220 0.25486 0.25821 0.25995 0.27717 Eigenvalues --- 0.28092 0.29424 0.29772 0.30278 0.30623 Eigenvalues --- 0.31899 0.33707 0.34396 0.34459 0.34596 Eigenvalues --- 0.34602 0.34853 0.34891 0.34989 0.35302 Eigenvalues --- 0.35366 0.35390 0.35420 0.35431 0.35459 Eigenvalues --- 0.35660 0.35921 0.36057 0.36720 0.37185 Eigenvalues --- 0.40943 0.41449 0.42290 0.42326 0.42935 Eigenvalues --- 0.43127 0.43830 0.45379 0.46348 0.46599 Eigenvalues --- 0.46816 0.47027 0.47244 0.47388 0.47811 Eigenvalues --- 0.48266 0.48441 0.49520 0.51793 0.52331 Eigenvalues --- 0.53444 0.54222 0.54867 0.56184 0.59557 Eigenvalues --- 0.64104 0.67637 1.25934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.64972903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20484654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 -0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 -0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 -0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 -0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 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-0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.644835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995388 7.984552 6.706573 2 9 0 -2.013901 10.796832 2.824172 3 9 0 2.464207 9.475786 0.054673 4 8 0 1.049261 8.394193 4.507851 5 7 0 1.082890 11.160494 5.095213 6 7 0 2.109125 10.876165 5.923588 7 7 0 2.699909 12.491232 4.453088 8 7 0 -0.529462 7.361487 6.476718 9 7 0 3.814898 4.263613 11.912356 10 6 0 3.051028 11.701011 5.500407 11 6 0 1.453079 12.115821 4.224251 12 6 0 -0.144417 10.404217 5.144751 13 6 0 -0.083994 9.167703 4.205084 14 6 0 -1.387623 8.322165 4.372804 15 6 0 -1.376703 7.099898 3.447589 16 6 0 -1.519712 7.874382 5.800287 17 6 0 -2.201393 7.296827 8.062141 18 6 0 -0.888187 7.035688 7.764749 19 6 0 3.015964 4.735908 11.210897 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089891 6.417045 10.052481 22 6 0 0.857209 5.852466 10.892011 23 6 0 2.034411 5.315571 10.349296 24 6 0 2.251707 5.350607 8.964502 25 6 0 1.295021 5.914497 8.134176 26 6 0 0.063127 9.644428 2.769077 27 6 0 1.203935 9.323242 2.033702 28 6 0 1.350975 9.800097 0.739054 29 6 0 0.394706 10.599310 0.128556 30 6 0 -0.748834 10.926076 0.851646 31 6 0 -0.893632 10.448155 2.145099 32 1 0 4.024546 11.737355 5.970465 33 1 0 0.791202 12.502596 3.462569 34 1 0 0.849605 7.941606 5.352549 35 1 0 -2.242407 8.956953 4.125580 36 1 0 -2.739532 7.104571 8.979821 37 1 0 -0.985671 6.851632 10.484768 38 1 0 0.697425 5.831990 11.965092 39 1 0 3.163603 4.934133 8.548906 40 1 0 1.454396 5.936743 7.061484 41 1 0 1.972786 8.705776 2.481421 42 1 0 0.543983 10.955173 -0.885128 43 1 0 -1.529221 11.547656 0.425440 44 1 0 -0.975078 11.057004 4.874437 45 1 0 -0.276061 10.079115 6.177952 46 1 0 -0.498540 6.482912 3.651309 47 1 0 -2.273887 6.495029 3.601593 48 1 0 -1.346521 7.412877 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893390 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621836 4.241511 4.796114 0.000000 5 N 5.414373 3.857459 5.491204 2.828171 0.000000 6 N 5.918661 5.158684 6.044113 3.047591 1.349150 7 N 7.604259 5.267292 5.338026 4.417394 2.190420 8 N 2.553787 5.229363 7.394253 2.726772 4.352090 9 N 9.344814 12.619545 13.022894 8.918359 10.074933 10 C 7.199031 5.799421 5.912022 3.990900 2.080843 11 C 6.558823 3.964834 5.037614 3.754200 1.344717 12 C 4.052419 3.005695 5.794463 2.422955 1.442461 13 C 4.016654 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985709 5.900312 2.441686 3.831634 15 C 3.744827 3.802892 5.648833 2.946974 5.025207 16 C 1.735255 4.200261 7.172739 2.922365 4.250788 17 C 1.714922 6.302500 9.520254 4.940035 5.875126 18 C 2.541727 6.310526 8.754307 4.025745 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078198 20 C 3.979944 7.583909 9.423987 4.683238 5.988809 21 C 4.700434 8.667917 10.762689 5.995807 6.960620 22 C 6.075046 9.888379 11.539445 6.874209 7.863140 23 C 6.759569 10.151874 11.111768 6.676145 7.916686 24 C 6.290303 9.249888 9.820759 5.529107 7.077593 25 C 4.973005 7.936138 8.906635 4.399945 6.066365 26 C 5.254862 2.375945 3.627894 2.357729 2.957919 27 C 6.423560 3.626400 2.351194 2.647351 3.572534 28 C 7.602523 4.082106 1.346418 4.033786 4.571507 29 C 7.848567 3.620325 2.355971 4.946636 5.045415 30 C 6.926741 2.346904 3.614158 4.797021 4.627961 31 C 5.594083 1.355625 4.073139 3.684588 3.621773 32 H 7.994051 6.873616 6.522726 4.708322 3.122847 33 H 6.728636 3.344516 4.855335 4.247139 2.133505 34 H 4.076665 4.769138 5.747011 0.978883 3.237575 35 H 2.859032 2.265178 6.244493 3.361237 4.105287 36 H 2.451017 7.214661 10.599991 6.001382 6.793497 37 H 4.426875 8.677936 11.294898 6.499536 7.203648 38 H 6.776608 10.749761 12.580018 7.892979 8.702689 39 H 7.115646 9.692800 9.657524 5.724734 7.417880 40 H 4.911218 7.321500 7.914541 3.567105 5.593909 41 H 6.561617 4.514828 2.592975 2.248644 3.694518 42 H 8.887388 4.508521 2.599822 5.991507 6.008083 43 H 7.368717 2.559799 4.514153 5.767060 5.364681 44 H 4.108325 2.313099 6.128544 3.364951 2.072362 45 H 3.472948 3.844873 6.735549 2.717477 2.046571 46 H 4.221825 4.646544 5.538136 2.604294 5.144468 47 H 3.518543 4.379210 6.626846 3.933374 5.938469 48 H 4.646102 3.475038 4.927576 3.338100 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429566 6.390477 0.000000 9 N 9.082998 11.161433 7.616853 0.000000 10 C 1.321603 1.358164 5.710040 9.849440 0.000000 11 C 2.203381 1.322076 5.622078 11.240210 2.086644 12 C 2.430592 3.595027 3.343740 9.959100 3.466848 13 C 3.268313 4.342518 2.936184 9.932447 4.233659 14 C 4.599467 5.839133 2.466941 10.019128 5.691196 15 C 5.704539 6.833467 3.156243 10.327125 6.707392 16 C 4.711090 6.398082 1.304306 8.879928 5.968642 17 C 5.997136 8.001867 2.305017 7.760174 7.317599 18 C 5.207977 7.321509 1.376173 6.856096 6.512289 19 C 8.153573 10.291401 6.471179 1.163359 9.006864 20 C 5.575661 7.805374 2.454857 5.389449 6.798387 21 C 6.462753 8.719629 3.724416 4.831541 7.648990 22 C 7.175659 9.430190 4.867732 3.509057 8.251528 23 C 7.107228 9.311191 5.075045 2.592278 8.082023 24 C 6.308668 8.458266 4.238822 3.509268 7.277809 25 C 5.492505 7.666652 2.858266 4.832168 6.595760 26 C 3.956542 4.229989 4.394267 11.252934 4.540622 27 C 4.285108 4.257643 5.156892 11.401963 4.591686 28 C 5.349029 4.780782 6.511809 12.710872 5.401309 29 C 6.049651 5.253086 7.185871 13.809298 6.093158 30 C 5.821942 5.226272 6.663021 13.695085 6.053961 31 C 4.845278 4.734397 5.331328 12.482713 5.328046 32 H 2.100639 2.150681 6.335890 9.550227 1.081672 33 H 3.230915 2.150446 6.104117 12.182876 3.146765 34 H 3.244089 4.993171 1.871395 8.084037 4.359043 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861119 8.893534 3.349020 7.722134 8.170934 37 H 6.824881 9.042663 4.066023 5.637491 8.040850 38 H 7.996023 10.236487 5.828111 3.490161 9.043065 39 H 6.581183 8.608164 4.881060 3.490927 7.422712 40 H 5.110907 7.163544 2.511482 5.648211 6.181665 41 H 4.071570 4.329648 4.902117 10.586251 4.387290 42 H 6.986739 5.958527 8.262182 14.807142 6.900479 43 H 6.627073 5.915896 7.425732 14.613902 6.837945 44 H 3.262779 3.967376 4.052495 10.891571 4.125059 45 H 2.527668 4.201174 2.745719 9.134516 3.762863 46 H 5.591408 6.853673 2.959018 9.579976 6.576257 47 H 6.617915 7.836972 3.472766 10.541409 7.685210 48 H 6.028824 6.809967 4.157438 11.270760 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324810 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811227 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953173 2.505721 1.501887 2.481021 17 C 7.162909 4.732672 4.781260 3.914684 4.691800 18 C 6.620001 4.331810 4.226515 3.661933 4.345186 19 C 10.281972 8.883460 8.850534 8.888888 9.227834 20 C 7.321844 5.299508 5.225501 4.916066 5.463559 21 C 8.296087 6.323474 6.462058 6.129626 6.763635 22 C 9.167535 7.399506 7.522742 7.323848 7.871840 23 C 9.170471 7.597954 7.554992 7.514545 7.902726 24 C 8.299151 6.772805 6.532824 6.569519 6.830937 25 C 7.332729 5.582672 5.284202 5.209737 5.523348 26 C 3.187049 2.502835 1.520207 2.534757 3.001354 27 C 3.557960 3.558818 2.529397 3.631766 3.688093 28 C 4.185643 4.691623 3.804264 4.784176 4.697602 29 C 4.493850 5.048855 4.347037 5.135730 5.138069 30 C 4.199807 4.366739 3.844403 4.425715 4.666131 31 C 3.551202 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552775 33 H 1.080664 2.847510 3.526869 4.801230 5.821442 34 H 4.365926 2.663779 1.921353 2.471825 3.048572 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081216 5.685951 5.840078 4.953261 5.697623 37 H 8.535412 6.468721 6.753639 6.299217 7.052406 38 H 9.998909 8.254152 8.482649 8.257799 8.857622 39 H 8.556003 7.242451 6.880319 7.045016 7.164381 40 H 6.799331 5.117460 4.578730 4.582174 4.735852 41 H 3.864707 3.802707 2.723001 3.875156 3.838151 42 H 5.317831 6.094005 5.431360 6.189482 6.109388 43 H 4.862910 5.049459 4.694525 5.099561 5.379517 44 H 2.727596 1.090503 2.193518 2.810902 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988885 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032145 2.500742 3.716785 1.403211 22 C 5.971897 4.410146 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942887 3.760032 2.451170 2.424746 25 C 4.148603 3.760444 2.481923 3.717113 1.403004 26 C 3.850543 6.217380 5.715529 10.201821 6.704985 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515474 7.875037 11.750647 8.692783 29 C 6.577139 8.977077 8.523888 12.808933 9.494790 30 C 5.864822 8.201989 7.933822 12.641438 9.044800 31 C 4.514054 6.830263 6.574605 11.406287 7.713078 32 H 6.759462 7.928160 7.032786 8.803388 7.107626 33 H 5.676761 7.563843 7.156548 11.194087 8.009229 34 H 2.412189 4.131129 3.107945 7.020673 3.706122 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824477 2.746871 2.727981 4.584390 2.163228 38 H 6.862354 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882385 4.631246 2.673440 3.409773 40 H 3.767013 4.026902 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048593 9.603846 13.824029 10.567394 43 H 6.510147 8.765875 8.639111 13.541961 9.826088 44 H 3.359003 5.079787 4.953023 9.799765 6.063346 45 H 2.559326 3.872751 3.486412 8.044739 4.415803 46 H 2.756281 4.797667 4.168666 8.517695 5.050030 47 H 2.702896 4.532618 4.420898 9.432843 5.596720 48 H 3.435155 5.726813 5.396809 10.189077 6.502670 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967897 8.999534 8.949006 7.849209 6.649379 27 C 8.626747 9.520301 9.268237 8.057024 6.988821 28 C 10.013044 10.904592 10.627080 9.395067 8.353972 29 C 10.780095 11.772782 11.621965 10.443720 9.319227 30 C 10.267469 11.363530 11.376712 10.291139 9.073506 31 C 8.911932 10.034653 10.110673 9.076476 7.823892 32 H 7.867474 8.299732 8.023348 7.273086 6.785103 33 H 9.013167 9.971218 10.031247 9.140858 8.092020 34 H 5.029542 5.920321 5.767782 4.661048 3.470592 35 H 6.797985 8.064121 8.383644 7.524491 6.151323 36 H 2.940048 4.261547 5.278874 5.290471 4.290572 37 H 1.085430 2.135506 3.390977 3.878775 3.406619 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173975 8.951196 8.567424 7.305155 6.340681 42 H 11.858655 12.838876 12.658546 11.460485 10.359552 43 H 11.003397 12.152339 12.248318 11.207784 9.956577 44 H 7.008916 8.164293 8.484996 7.726819 6.498047 45 H 5.334546 6.432046 6.740159 6.042620 4.862011 46 H 6.414541 7.393462 7.255451 6.089006 4.861693 47 H 6.811010 7.960329 8.092221 7.109957 5.798139 48 H 7.817980 8.910329 8.888748 7.764272 6.488129 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506548 5.411275 6.186164 6.971283 7.045966 33 H 3.029876 3.510029 3.877420 3.859450 3.416730 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009176 5.062401 4.102055 36 H 7.271802 8.289873 9.586884 10.019059 9.199674 37 H 8.272338 9.073243 10.446641 11.099624 10.462037 38 H 9.975156 10.539350 11.924636 12.764113 12.310567 39 H 8.075040 8.096447 9.378541 10.519664 10.509917 40 H 5.840148 6.067100 7.410083 8.421875 8.264972 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960764 4.031274 45 H 3.453178 4.465035 5.683900 6.108660 5.413908 46 H 3.330013 3.685450 4.785985 5.491121 5.257610 47 H 4.009168 4.748927 5.679545 6.002374 5.433431 48 H 2.665079 3.207646 3.966902 4.283432 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362699 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986962 4.937415 0.000000 35 H 2.822266 7.099925 4.713168 3.478063 0.000000 36 H 7.829452 8.733365 8.487922 5.171038 5.219397 37 H 9.082594 8.327754 9.187053 5.558413 6.815499 38 H 10.966892 9.048681 10.807344 6.942577 8.936776 39 H 9.374131 7.326214 9.422353 4.961469 8.060635 40 H 7.073678 6.437632 7.516811 2.702907 5.604245 41 H 3.371253 5.057037 4.095685 3.176297 4.531468 42 H 3.392062 7.728214 4.621484 6.934235 6.071578 43 H 2.137780 7.850327 3.939598 6.552772 4.572900 44 H 2.797609 5.163371 2.683813 3.641945 2.564590 45 H 4.096522 4.613896 3.792837 2.552913 3.055814 46 H 4.260037 7.310675 6.159192 2.615244 3.063802 47 H 4.433247 8.530169 6.745736 3.861946 2.517265 48 H 3.079504 7.764845 5.621628 3.716993 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726943 2.462487 0.000000 39 H 6.304244 4.963953 4.307959 0.000000 40 H 4.757401 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731774 9.991257 7.242770 5.377105 42 H 11.087192 12.184147 13.834693 11.494187 9.442571 43 H 9.715106 11.114773 13.068679 11.478327 9.188112 44 H 5.965668 7.011496 8.965235 8.253481 6.074750 45 H 4.771485 5.428522 7.244083 6.627484 4.575408 46 H 5.813909 6.860715 8.424550 6.308445 3.967563 47 H 5.432651 7.011758 8.900361 7.515225 5.116896 48 H 6.732056 8.111574 9.907313 8.017858 5.634463 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957391 4.510143 0.000000 45 H 4.539572 7.164291 6.067819 1.773145 0.000000 46 H 3.523807 6.455016 6.092632 4.758722 4.400693 47 H 4.916952 6.925601 6.014276 4.911074 4.845060 48 H 3.563132 5.188297 4.585997 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573727755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029655060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000014 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2443 2176. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000152 -0.000003049 -0.000001885 2 9 -0.000000423 -0.000001645 -0.000000937 3 9 0.000002173 0.000002609 0.000001245 4 8 0.000000646 0.000000723 0.000000254 5 7 -0.000002119 0.000000879 0.000000654 6 7 -0.000002071 0.000001388 0.000001339 7 7 -0.000002932 0.000002095 0.000001797 8 7 0.000000360 -0.000000857 -0.000000664 9 7 0.000000091 0.000002025 0.000001201 10 6 -0.000002686 0.000002290 0.000002041 11 6 -0.000002406 0.000001160 0.000001214 12 6 -0.000001501 -0.000000522 -0.000000051 13 6 0.000000225 -0.000000099 -0.000000187 14 6 0.000000743 -0.000001354 -0.000000903 15 6 0.000002321 -0.000001070 -0.000001057 16 6 0.000000331 -0.000001631 -0.000001172 17 6 -0.000000436 -0.000002485 -0.000001605 18 6 0.000000044 -0.000001424 -0.000000789 19 6 0.000000195 0.000001386 0.000000955 20 6 0.000000040 -0.000000675 -0.000000363 21 6 -0.000000690 -0.000001012 -0.000000609 22 6 -0.000000529 -0.000000413 -0.000000162 23 6 -0.000000054 0.000000779 0.000000470 24 6 0.000000775 0.000001113 0.000000565 25 6 0.000000785 0.000000384 0.000000148 26 6 0.000000458 0.000000191 0.000000043 27 6 0.000001257 0.000001254 0.000000524 28 6 0.000001338 0.000001557 0.000000896 29 6 0.000001172 0.000000855 0.000000271 30 6 0.000000506 -0.000000247 -0.000000268 31 6 0.000000010 -0.000000544 -0.000000250 32 1 -0.000002999 0.000003081 0.000002459 33 1 -0.000002274 0.000000676 0.000000884 34 1 0.000000592 0.000000370 0.000000319 35 1 0.000000328 -0.000001965 -0.000001343 36 1 -0.000000645 -0.000003152 -0.000001851 37 1 -0.000001301 -0.000001840 -0.000000960 38 1 -0.000001220 -0.000000644 -0.000000213 39 1 0.000001373 0.000001930 0.000001002 40 1 0.000001320 0.000000713 0.000000189 41 1 0.000001436 0.000001847 0.000000902 42 1 0.000001349 0.000001121 0.000000488 43 1 0.000000130 -0.000000834 -0.000000561 44 1 -0.000001857 -0.000000993 -0.000000419 45 1 -0.000001723 -0.000000586 -0.000000044 46 1 0.000002706 -0.000000442 -0.000000760 47 1 0.000002717 -0.000001969 -0.000001723 48 1 0.000002600 -0.000000977 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003152 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000043 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 93 DE= 3.55D-11 DEPred=-6.64D-12 R=-5.34D+00 Trust test=-5.34D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00298 0.00329 0.00463 0.00702 Eigenvalues --- 0.00876 0.00968 0.01503 0.01611 0.01657 Eigenvalues --- 0.01812 0.01905 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02291 0.02311 0.02443 Eigenvalues --- 0.02493 0.02613 0.03062 0.03411 0.04687 Eigenvalues --- 0.04819 0.04901 0.05271 0.05520 0.05560 Eigenvalues --- 0.05636 0.06070 0.06309 0.06727 0.07261 Eigenvalues --- 0.07359 0.08473 0.08499 0.09368 0.12783 Eigenvalues --- 0.15161 0.15741 0.15809 0.15914 0.15989 Eigenvalues --- 0.15998 0.16002 0.16005 0.16010 0.16019 Eigenvalues --- 0.16039 0.16113 0.16169 0.17052 0.18573 Eigenvalues --- 0.19315 0.20695 0.21361 0.22015 0.22186 Eigenvalues --- 0.22695 0.22974 0.23422 0.23755 0.23983 Eigenvalues --- 0.24378 0.24727 0.24949 0.24984 0.25078 Eigenvalues --- 0.25225 0.25514 0.25825 0.25981 0.27684 Eigenvalues --- 0.27999 0.29399 0.29766 0.30283 0.30615 Eigenvalues --- 0.31917 0.33724 0.34395 0.34460 0.34597 Eigenvalues --- 0.34609 0.34854 0.34887 0.34982 0.35302 Eigenvalues --- 0.35366 0.35390 0.35423 0.35430 0.35457 Eigenvalues --- 0.35660 0.35921 0.36051 0.36726 0.37178 Eigenvalues --- 0.40948 0.41442 0.42233 0.42305 0.42931 Eigenvalues --- 0.43112 0.43772 0.45379 0.46356 0.46581 Eigenvalues --- 0.46823 0.47037 0.47241 0.47365 0.47815 Eigenvalues --- 0.48287 0.48346 0.49533 0.51806 0.52308 Eigenvalues --- 0.53368 0.54208 0.54950 0.56189 0.59544 Eigenvalues --- 0.63954 0.67588 1.25927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.97935698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33434151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.020879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984560 6.706576 2 9 0 -2.013902 10.796820 2.824170 3 9 0 2.464223 9.475802 0.054684 4 8 0 1.049264 8.394190 4.507854 5 7 0 1.082881 11.160501 5.095209 6 7 0 2.109128 10.876171 5.923570 7 7 0 2.699882 12.491259 4.453081 8 7 0 -0.529462 7.361481 6.476717 9 7 0 3.814892 4.263594 11.912352 10 6 0 3.051019 11.701030 5.500388 11 6 0 1.453052 12.115841 4.224255 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322159 4.372803 15 6 0 -1.376694 7.099891 3.447590 16 6 0 -1.519711 7.874378 5.800286 17 6 0 -2.201390 7.296837 8.062145 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015958 4.735892 11.210894 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089876 6.417074 10.052484 22 6 0 0.857223 5.852490 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251686 5.350564 8.964497 25 6 0 1.295003 5.914460 8.134172 26 6 0 0.063132 9.644426 2.769079 27 6 0 1.203944 9.323247 2.033709 28 6 0 1.350986 9.800106 0.739062 29 6 0 0.394716 10.599315 0.128561 30 6 0 -0.748828 10.926074 0.851648 31 6 0 -0.893629 10.448150 2.145100 32 1 0 4.024542 11.737378 5.970436 33 1 0 0.791164 12.502618 3.462584 34 1 0 0.849608 7.941601 5.352551 35 1 0 -2.242405 8.956945 4.125576 36 1 0 -2.739526 7.104585 8.979826 37 1 0 -0.985640 6.851689 10.484773 38 1 0 0.697452 5.832039 11.965098 39 1 0 3.163569 4.934063 8.548899 40 1 0 1.454365 5.936683 7.061478 41 1 0 1.972797 8.705785 2.481429 42 1 0 0.543995 10.955181 -0.885121 43 1 0 -1.529217 11.547650 0.425440 44 1 0 -0.975085 11.056994 4.874436 45 1 0 -0.276061 10.079113 6.177954 46 1 0 -0.498532 6.482907 3.651313 47 1 0 -2.273878 6.495021 3.601591 48 1 0 -1.346508 7.412869 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241510 4.796115 0.000000 5 N 5.414364 3.857453 5.491194 2.828178 0.000000 6 N 5.918661 5.158677 6.044083 3.047588 1.349151 7 N 7.604250 5.267279 5.338016 4.417410 2.190420 8 N 2.553787 5.229361 7.394255 2.726772 4.352099 9 N 9.344814 12.619545 13.022891 8.918357 10.074951 10 C 7.199029 5.799410 5.911992 3.990906 2.080843 11 C 6.558809 3.964823 5.037617 3.754219 1.344717 12 C 4.052407 3.005695 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744834 3.802890 5.648841 2.946972 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250790 17 C 1.714922 6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310521 8.754308 4.025743 5.293924 19 C 8.184067 11.505280 12.133926 7.885542 9.078215 20 C 3.979944 7.583906 9.423987 4.683236 5.988817 21 C 4.700435 8.667905 10.762678 5.995794 6.960605 22 C 6.075047 9.888370 11.539434 6.874198 7.863131 23 C 6.759568 10.151873 11.111767 6.676144 7.916701 24 C 6.290301 9.249895 9.820770 5.529117 7.077630 25 C 4.973003 7.936146 8.906646 4.399957 6.066402 26 C 5.254859 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626400 2.351194 2.647352 3.572526 28 C 7.602523 4.082106 1.346418 4.033787 4.571496 29 C 7.848566 3.620325 2.355970 4.946637 5.045403 30 C 6.926737 2.346904 3.614158 4.797022 4.627950 31 C 5.594078 1.355625 4.073139 3.684588 3.621765 32 H 7.994053 6.873605 6.522686 4.708325 3.122848 33 H 6.728615 3.344505 4.855360 4.247162 2.133505 34 H 4.076663 4.769138 5.747012 0.978883 3.237585 35 H 2.859032 2.265174 6.244495 3.361237 4.105286 36 H 2.451018 7.214654 10.599992 6.001379 6.793489 37 H 4.426877 8.677916 11.294878 6.499515 7.203613 38 H 6.776610 10.749747 12.580001 7.892963 8.702668 39 H 7.115643 9.692814 9.657544 5.724753 7.417934 40 H 4.911213 7.321515 7.914565 3.567133 5.593968 41 H 6.561619 4.514828 2.592975 2.248645 3.694513 42 H 8.887387 4.508521 2.599822 5.991507 6.008070 43 H 7.368712 2.559799 4.514153 5.767060 5.364670 44 H 4.108307 2.313098 6.128541 3.364951 2.072361 45 H 3.472939 3.844875 6.735545 2.717477 2.046572 46 H 4.221831 4.646543 5.538147 2.604292 5.144471 47 H 3.518555 4.379206 6.626854 3.933374 5.938470 48 H 4.646109 3.475037 4.927583 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429580 6.390492 0.000000 9 N 9.083023 11.161471 7.616852 0.000000 10 C 1.321603 1.358164 5.710057 9.849479 0.000000 11 C 2.203381 1.322076 5.622089 11.240236 2.086644 12 C 2.430593 3.595027 3.343742 9.959105 3.466849 13 C 3.268308 4.342522 2.936185 9.932446 4.233658 14 C 4.599467 5.839136 2.466940 10.019125 5.691197 15 C 5.704536 6.833472 3.156239 10.327116 6.707392 16 C 4.711097 6.398086 1.304307 8.879926 5.968649 17 C 5.997141 8.001864 2.305017 7.760174 7.317603 18 C 5.207988 7.321518 1.376173 6.856095 6.512302 19 C 8.153598 10.291436 6.471178 1.163359 9.006901 20 C 5.575677 7.805392 2.454857 5.389448 6.798409 21 C 6.462747 8.719621 3.724413 4.831541 7.648986 22 C 7.175658 9.430190 4.867730 3.509057 8.251532 23 C 7.107252 9.311222 5.075044 2.592278 8.082056 24 C 6.308715 8.458325 4.238823 3.509268 7.277870 25 C 5.492553 7.666707 2.858268 4.832167 6.595817 26 C 3.956527 4.229985 4.394267 11.252933 4.540610 27 C 4.285085 4.257639 5.156894 11.401962 4.591666 28 C 5.349002 4.780770 6.511810 12.710870 5.401282 29 C 6.049626 5.253067 7.185872 13.809297 6.093131 30 C 5.821923 5.226253 6.663021 13.695084 6.053939 31 C 4.845264 4.734384 5.331327 12.482712 5.328031 32 H 2.100639 2.150681 6.335909 9.550275 1.081672 33 H 3.230915 2.150446 6.104125 12.182898 3.146765 34 H 3.244096 4.993190 1.871396 8.084035 4.359057 35 H 5.084491 6.084803 3.317761 10.924846 6.118859 36 H 6.861123 8.893528 3.349020 7.722132 8.170937 37 H 6.824853 9.042628 4.066017 5.637493 8.040822 38 H 7.996009 10.236470 5.828107 3.490162 9.043053 39 H 6.581249 8.608248 4.881063 3.490926 7.422797 40 H 5.110978 7.163624 2.511486 5.648211 6.181748 41 H 4.071547 4.329651 4.902120 10.586249 4.387273 42 H 6.986713 5.958506 8.262182 14.807141 6.900448 43 H 6.627056 5.915874 7.425731 14.613901 6.837923 44 H 3.262782 3.967372 4.052493 10.891575 4.125059 45 H 2.527674 4.201175 2.745723 9.134521 3.762867 46 H 5.591405 6.853683 2.959013 9.579965 6.576260 47 H 6.617915 7.836976 3.472764 10.541400 7.685212 48 H 6.028815 6.809967 4.157434 11.270750 6.880025 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505720 1.501887 2.481021 17 C 7.162900 4.732663 4.781256 3.914684 4.691805 18 C 6.620004 4.331806 4.226513 3.661932 4.345186 19 C 10.281996 8.883465 8.850534 8.888886 9.227826 20 C 7.321855 5.299507 5.225499 4.916064 5.463556 21 C 8.296073 6.323456 6.462046 6.129622 6.763636 22 C 9.167528 7.399493 7.522732 7.323844 7.871838 23 C 9.170491 7.597957 7.554991 7.514543 7.902719 24 C 8.299197 6.772825 6.532833 6.569519 6.830926 25 C 7.332773 5.582693 5.284213 5.209738 5.523338 26 C 3.187052 2.502833 1.520207 2.534758 3.001356 27 C 3.557967 3.558815 2.529397 3.631769 3.688098 28 C 4.185644 4.691620 3.804263 4.784179 4.697609 29 C 4.493844 5.048851 4.347037 5.135732 5.138075 30 C 4.199797 4.366736 3.844403 4.425715 4.666134 31 C 3.551195 3.092112 2.557070 3.118737 3.625006 32 H 3.131285 4.454136 5.157495 6.596032 7.552774 33 H 1.080664 2.847509 3.526881 4.801232 5.821451 34 H 4.365945 2.663782 1.921354 2.471825 3.048569 35 H 4.862588 2.744967 2.170135 1.093037 2.158187 36 H 8.081204 5.685940 5.840073 4.953262 5.697629 37 H 8.535374 6.468687 6.753618 6.299210 7.052409 38 H 9.998887 8.254129 8.482634 8.257794 8.857622 39 H 8.556070 7.242482 6.880336 7.045019 7.164367 40 H 6.799399 5.117498 4.578753 4.582177 4.735835 41 H 3.864720 3.802704 2.723001 3.875160 3.838157 42 H 5.317823 6.094001 5.431359 6.189484 6.109394 43 H 4.862897 5.049457 4.694525 5.099560 5.379518 44 H 2.727589 1.090503 2.193516 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753365 4.188323 46 H 5.988897 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418635 7.308208 28 C 6.129056 8.515473 7.875036 11.750645 8.692783 29 C 6.577140 8.977075 8.523887 12.808932 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759471 7.928169 7.032804 8.803434 7.107654 33 H 5.676759 7.563828 7.156547 11.194108 8.009235 34 H 2.412189 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746876 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646335 6.839396 42 H 7.644926 10.048592 9.603845 13.824028 10.567394 43 H 6.510145 8.765871 8.639109 13.541960 9.826086 44 H 3.358996 5.079773 4.953016 9.799768 6.063343 45 H 2.559327 3.872742 3.486410 8.044742 4.415803 46 H 2.756281 4.797671 4.168664 8.517685 5.050025 47 H 2.702897 4.532627 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967886 8.999523 8.949004 7.849218 6.649389 27 C 8.626736 9.520291 9.268236 8.057034 6.988832 28 C 10.013033 10.904582 10.627079 9.395077 8.353983 29 C 10.780084 11.772772 11.621964 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073515 31 C 8.911920 10.034643 10.110672 9.076484 7.823901 32 H 7.867476 8.299743 8.023390 7.273156 6.785168 33 H 9.013149 9.971208 10.031263 9.140899 8.092058 34 H 5.029531 5.920311 5.767780 4.661056 3.470604 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173964 8.951185 8.567422 7.305166 6.340694 42 H 11.858643 12.838866 12.658545 11.460494 10.359562 43 H 11.003386 12.152329 12.248317 11.207792 9.956586 44 H 7.008897 8.164279 8.484998 7.726836 6.498064 45 H 5.334527 6.432031 6.740162 6.042640 4.862033 46 H 6.414540 7.393459 7.255441 6.088992 4.861678 47 H 6.811018 7.960333 8.092215 7.109942 5.798124 48 H 7.817978 8.910325 8.888741 7.764261 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506533 5.411249 6.186130 6.971250 7.045939 33 H 3.029891 3.510053 3.877441 3.859461 3.416731 34 H 3.192568 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102054 36 H 7.271799 8.289872 9.586883 10.019057 9.199670 37 H 8.272317 9.073223 10.446620 11.099604 10.462016 38 H 9.975140 10.539334 11.924619 12.764097 12.310552 39 H 8.075057 8.096466 9.378560 10.519681 10.509934 40 H 5.840169 6.067124 7.410106 8.421895 8.264990 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960762 4.031272 45 H 3.453177 4.465033 5.683896 6.108658 5.413907 46 H 3.330016 3.685458 4.785994 5.491128 5.257614 47 H 4.009170 4.748933 5.679551 6.002379 5.433433 48 H 2.665080 3.207651 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362681 0.000000 33 H 2.965659 4.162889 0.000000 34 H 4.428251 4.986974 4.937435 0.000000 35 H 2.822264 7.099925 4.713162 3.478064 0.000000 36 H 7.829447 8.733373 8.487902 5.171035 5.219398 37 H 9.082574 8.327732 9.187011 5.558394 6.815493 38 H 10.966876 9.048675 10.807319 6.942562 8.936772 39 H 9.374147 7.326310 9.422416 4.961485 8.060639 40 H 7.073696 6.437720 7.516873 2.702935 5.604249 41 H 3.371253 5.057013 4.095713 3.176299 4.531470 42 H 3.392062 7.728176 4.621493 6.934236 6.071578 43 H 2.137780 7.850301 3.939591 6.552772 4.572898 44 H 2.797607 5.163372 2.683801 3.641946 2.564585 45 H 4.096522 4.613902 3.792832 2.552915 3.055818 46 H 4.260039 7.310676 6.159209 2.615240 3.063802 47 H 4.433247 8.530171 6.745741 3.861945 2.517264 48 H 3.079505 7.764837 5.621639 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731754 9.991240 7.242790 5.377131 42 H 11.087191 12.184126 13.834676 11.494205 9.442592 43 H 9.715102 11.114752 13.068664 11.478343 9.188129 44 H 5.965653 7.011461 8.965212 8.253509 6.074781 45 H 4.771474 5.428486 7.244060 6.627516 4.575447 46 H 5.813914 6.860718 8.424548 6.308426 3.967542 47 H 5.432662 7.011773 8.900370 7.515203 5.116869 48 H 6.732062 8.111575 9.907311 8.017844 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957388 4.510141 0.000000 45 H 4.539569 7.164288 6.067818 1.773145 0.000000 46 H 3.523816 6.455024 6.092635 4.758719 4.400694 47 H 4.916959 6.925606 6.014276 4.911069 4.845063 48 H 3.563136 5.188303 4.585999 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574519253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030446338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000016 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2836 2429. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000268 -0.000003003 -0.000001843 2 9 -0.000000538 -0.000001584 -0.000000942 3 9 0.000002118 0.000002600 0.000001293 4 8 0.000000665 0.000000757 0.000000388 5 7 -0.000002099 0.000000609 0.000000917 6 7 -0.000002284 0.000001477 0.000001321 7 7 -0.000002728 0.000002168 0.000001939 8 7 0.000000419 -0.000000864 -0.000000679 9 7 0.000000098 0.000002018 0.000001221 10 6 -0.000002767 0.000002338 0.000001838 11 6 -0.000002346 0.000001086 0.000001080 12 6 -0.000001375 -0.000000298 0.000000028 13 6 0.000000007 -0.000000188 -0.000000107 14 6 0.000000805 -0.000001237 -0.000000992 15 6 0.000002259 -0.000001191 -0.000001160 16 6 0.000000444 -0.000001698 -0.000001042 17 6 -0.000000330 -0.000002563 -0.000001553 18 6 0.000000016 -0.000001378 -0.000000875 19 6 0.000000283 0.000001337 0.000001038 20 6 0.000000029 -0.000000649 -0.000000486 21 6 -0.000000707 -0.000001065 -0.000000536 22 6 -0.000000838 -0.000000290 -0.000000070 23 6 0.000000102 0.000000716 0.000000370 24 6 0.000000816 0.000001128 0.000000461 25 6 0.000000746 0.000000470 0.000000122 26 6 0.000000528 0.000000141 0.000000021 27 6 0.000001155 0.000001222 0.000000626 28 6 0.000001453 0.000001600 0.000000678 29 6 0.000001113 0.000000830 0.000000360 30 6 0.000000429 -0.000000244 -0.000000185 31 6 0.000000190 -0.000000526 -0.000000470 32 1 -0.000003022 0.000003053 0.000002475 33 1 -0.000002329 0.000000710 0.000000793 34 1 0.000000546 0.000000481 0.000000156 35 1 0.000000364 -0.000001999 -0.000001317 36 1 -0.000000725 -0.000003120 -0.000001888 37 1 -0.000001282 -0.000001904 -0.000000953 38 1 -0.000001226 -0.000000680 -0.000000175 39 1 0.000001413 0.000001956 0.000000999 40 1 0.000001355 0.000000716 0.000000249 41 1 0.000001466 0.000001824 0.000000922 42 1 0.000001363 0.000001116 0.000000475 43 1 0.000000159 -0.000000841 -0.000000553 44 1 -0.000001836 -0.000001035 -0.000000286 45 1 -0.000001695 -0.000000645 -0.000000130 46 1 0.000002722 -0.000000438 -0.000000747 47 1 0.000002737 -0.000001933 -0.000001706 48 1 0.000002597 -0.000000977 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003120 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000039 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 94 DE= 1.14D-11 DEPred=-1.02D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00211 0.00279 0.00319 0.00435 0.00795 Eigenvalues --- 0.00869 0.00967 0.01500 0.01611 0.01657 Eigenvalues --- 0.01812 0.01905 0.02048 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02291 0.02312 0.02445 Eigenvalues --- 0.02492 0.02594 0.03064 0.03411 0.04685 Eigenvalues --- 0.04817 0.04897 0.05274 0.05533 0.05568 Eigenvalues --- 0.05637 0.06078 0.06276 0.06750 0.07315 Eigenvalues --- 0.07386 0.08473 0.08509 0.09375 0.12802 Eigenvalues --- 0.15292 0.15736 0.15824 0.15928 0.15990 Eigenvalues --- 0.15998 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16042 0.16112 0.16190 0.17132 0.18588 Eigenvalues --- 0.19373 0.20644 0.21419 0.22018 0.22135 Eigenvalues --- 0.22630 0.22972 0.23448 0.23750 0.23996 Eigenvalues --- 0.24379 0.24730 0.24950 0.24982 0.25077 Eigenvalues --- 0.25232 0.25500 0.25821 0.26001 0.27749 Eigenvalues --- 0.28100 0.29421 0.29773 0.30279 0.30635 Eigenvalues --- 0.31930 0.33718 0.34400 0.34460 0.34599 Eigenvalues --- 0.34607 0.34857 0.34893 0.34990 0.35302 Eigenvalues --- 0.35367 0.35389 0.35417 0.35432 0.35458 Eigenvalues --- 0.35660 0.35921 0.36061 0.36729 0.37171 Eigenvalues --- 0.41221 0.41452 0.42265 0.42319 0.42872 Eigenvalues --- 0.43251 0.43854 0.45380 0.46262 0.46592 Eigenvalues --- 0.46817 0.46979 0.47246 0.47370 0.47817 Eigenvalues --- 0.48261 0.48454 0.49513 0.51777 0.52369 Eigenvalues --- 0.53418 0.54238 0.54856 0.56169 0.59524 Eigenvalues --- 0.64106 0.67625 1.25998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.29208071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11417866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 -0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.604165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995389 7.984549 6.706572 2 9 0 -2.013901 10.796837 2.824174 3 9 0 2.464198 9.475778 0.054666 4 8 0 1.049260 8.394194 4.507850 5 7 0 1.082894 11.160491 5.095215 6 7 0 2.109122 10.876164 5.923599 7 7 0 2.699922 12.491220 4.453093 8 7 0 -0.529462 7.361491 6.476718 9 7 0 3.814901 4.263621 11.912357 10 6 0 3.051031 11.701005 5.500420 11 6 0 1.453092 12.115812 4.224250 12 6 0 -0.144417 10.404219 5.144750 13 6 0 -0.083995 9.167705 4.205083 14 6 0 -1.387624 8.322168 4.372804 15 6 0 -1.376706 7.099900 3.447589 16 6 0 -1.519713 7.874384 5.800286 17 6 0 -2.201394 7.296824 8.062140 18 6 0 -0.888187 7.035688 7.764748 19 6 0 3.015966 4.735913 11.210898 20 6 0 0.111701 6.450426 8.664227 21 6 0 -0.089897 6.417035 10.052479 22 6 0 0.857204 5.852457 10.892009 23 6 0 2.034413 5.315575 10.349296 24 6 0 2.251715 5.350623 8.964504 25 6 0 1.295028 5.914512 8.134177 26 6 0 0.063125 9.644430 2.769075 27 6 0 1.203930 9.323239 2.033698 28 6 0 1.350968 9.800093 0.739049 29 6 0 0.394700 10.599307 0.128552 30 6 0 -0.748837 10.926077 0.851645 31 6 0 -0.893634 10.448158 2.145099 32 1 0 4.024545 11.737348 5.970485 33 1 0 0.791223 12.502583 3.462560 34 1 0 0.849604 7.941608 5.352548 35 1 0 -2.242408 8.956956 4.125581 36 1 0 -2.739534 7.104565 8.979818 37 1 0 -0.985682 6.851610 10.484765 38 1 0 0.697415 5.831971 11.965090 39 1 0 3.163617 4.934161 8.548909 40 1 0 1.454408 5.936767 7.061487 41 1 0 1.972781 8.705772 2.481416 42 1 0 0.543976 10.955169 -0.885133 43 1 0 -1.529224 11.547658 0.425439 44 1 0 -0.975074 11.057008 4.874436 45 1 0 -0.276062 10.079117 6.177951 46 1 0 -0.498543 6.482915 3.651307 47 1 0 -2.273889 6.495032 3.601594 48 1 0 -1.346525 7.412879 2.400682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893393 0.000000 3 F 8.733768 5.428512 0.000000 4 O 4.621837 4.241511 4.796115 0.000000 5 N 5.414376 3.857462 5.491211 2.828167 0.000000 6 N 5.918658 5.158687 6.044133 3.047594 1.349150 7 N 7.604263 5.267300 5.338035 4.417386 2.190420 8 N 2.553787 5.229363 7.394252 2.726771 4.352085 9 N 9.344815 12.619546 13.022896 8.918360 10.074925 10 C 7.199030 5.799426 5.912042 3.990899 2.080843 11 C 6.558829 3.964840 5.037613 3.754190 1.344717 12 C 4.052423 3.005694 5.794466 2.422954 1.442461 13 C 4.016655 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985710 5.900310 2.441686 3.831634 15 C 3.744825 3.802894 5.648828 2.946975 5.025207 16 C 1.735255 4.200262 7.172737 2.922365 4.250787 17 C 1.714922 6.302502 9.520253 4.940036 5.875127 18 C 2.541727 6.310527 8.754307 4.025746 5.293919 19 C 8.184068 11.505281 12.133930 7.885544 9.078191 20 C 3.979944 7.583910 9.423987 4.683238 5.988804 21 C 4.700434 8.667921 10.762694 5.995811 6.960624 22 C 6.075046 9.888383 11.539450 6.874214 7.863142 23 C 6.759569 10.151874 11.111769 6.676146 7.916679 24 C 6.290304 9.249885 9.820756 5.529104 7.077578 25 C 4.973006 7.936135 8.906630 4.399940 6.066349 26 C 5.254863 2.375945 3.627894 2.357729 2.957921 27 C 6.423559 3.626401 2.351194 2.647352 3.572538 28 C 7.602522 4.082106 1.346417 4.033787 4.571513 29 C 7.848567 3.620325 2.355970 4.946637 5.045421 30 C 6.926741 2.346904 3.614158 4.797022 4.627967 31 C 5.594084 1.355625 4.073139 3.684589 3.621777 32 H 7.994048 6.873622 6.522753 4.708323 3.122847 33 H 6.728646 3.344522 4.855321 4.247125 2.133505 34 H 4.076665 4.769137 5.747011 0.978883 3.237569 35 H 2.859033 2.265179 6.244491 3.361236 4.105288 36 H 2.451016 7.214663 10.599991 6.001383 6.793499 37 H 4.426875 8.677944 11.294906 6.499544 7.203660 38 H 6.776608 10.749766 12.580026 7.892986 8.702696 39 H 7.115647 9.692794 9.657517 5.724727 7.417857 40 H 4.911219 7.321494 7.914531 3.567094 5.593885 41 H 6.561616 4.514828 2.592975 2.248645 3.694521 42 H 8.887387 4.508521 2.599822 5.991507 6.008090 43 H 7.368718 2.559799 4.514153 5.767061 5.364687 44 H 4.108333 2.313098 6.128545 3.364951 2.072363 45 H 3.472951 3.844871 6.735552 2.717477 2.046571 46 H 4.221823 4.646546 5.538131 2.604295 5.144467 47 H 3.518538 4.379212 6.626840 3.933375 5.938468 48 H 4.646100 3.475040 4.927570 3.338101 5.216050 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429559 6.390469 0.000000 9 N 9.082987 11.161415 7.616854 0.000000 10 C 1.321603 1.358164 5.710032 9.849422 0.000000 11 C 2.203381 1.322076 5.622073 11.240198 2.086644 12 C 2.430591 3.595028 3.343740 9.959099 3.466848 13 C 3.268317 4.342517 2.936184 9.932448 4.233661 14 C 4.599467 5.839133 2.466941 10.019129 5.691196 15 C 5.704542 6.833466 3.156244 10.327128 6.707393 16 C 4.711086 6.398079 1.304307 8.879928 5.968638 17 C 5.997132 8.001867 2.305017 7.760175 7.317594 18 C 5.207970 7.321504 1.376174 6.856097 6.512281 19 C 8.153562 10.291384 6.471180 1.163359 9.006846 20 C 5.575652 7.805365 2.454857 5.389449 6.798375 21 C 6.462753 8.719629 3.724417 4.831541 7.648987 22 C 7.175656 9.430187 4.867733 3.509057 8.251523 23 C 7.107217 9.311175 5.075046 2.592278 8.082006 24 C 6.308648 8.458240 4.238822 3.509269 7.277783 25 C 5.492485 7.666628 2.858265 4.832168 6.595735 26 C 3.956551 4.229992 4.394267 11.252935 4.540631 27 C 4.285123 4.257647 5.156891 11.401965 4.591699 28 C 5.349046 4.780791 6.511808 12.710874 5.401327 29 C 6.049666 5.253098 7.185871 13.809300 6.093176 30 C 5.821953 5.226284 6.663021 13.695087 6.053975 31 C 4.845286 4.734404 5.331328 12.482714 5.328056 32 H 2.100638 2.150681 6.335881 9.550204 1.081672 33 H 3.230915 2.150446 6.104112 12.182865 3.146765 34 H 3.244088 4.993161 1.871395 8.084039 4.359037 35 H 5.084491 6.084810 3.317761 10.924847 6.118862 36 H 6.861115 8.893535 3.349020 7.722136 8.170930 37 H 6.824888 9.042674 4.066025 5.637491 8.040857 38 H 7.996025 10.236490 5.828112 3.490161 9.043065 39 H 6.581156 8.608127 4.881059 3.490928 7.422677 40 H 5.110879 7.163510 2.511481 5.648211 6.181632 41 H 4.071586 4.329648 4.902116 10.586254 4.387302 42 H 6.986756 5.958541 8.262181 14.807144 6.900498 43 H 6.627083 5.915910 7.425732 14.613903 6.837959 44 H 3.262778 3.967379 4.052497 10.891571 4.125059 45 H 2.527664 4.201174 2.745717 9.134516 3.762860 46 H 5.591411 6.853668 2.959020 9.579980 6.576257 47 H 6.617916 7.836971 3.472768 10.541412 7.685210 48 H 6.028829 6.809968 4.157439 11.270763 6.880035 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324806 1.554218 0.000000 14 C 4.741674 2.544878 1.562854 0.000000 15 C 5.811224 3.913748 2.553569 1.532997 0.000000 16 C 5.413979 2.953173 2.505721 1.501887 2.481021 17 C 7.162913 4.732676 4.781262 3.914684 4.691798 18 C 6.619998 4.331811 4.226516 3.661934 4.345186 19 C 10.281961 8.883459 8.850535 8.888890 9.227836 20 C 7.321839 5.299508 5.225501 4.916066 5.463560 21 C 8.296091 6.323481 6.462063 6.129628 6.763635 22 C 9.167536 7.399512 7.522746 7.323850 7.871840 23 C 9.170461 7.597953 7.554993 7.514546 7.902728 24 C 8.299131 6.772798 6.532820 6.569519 6.830941 25 C 7.332710 5.582664 5.284198 5.209737 5.523352 26 C 3.187048 2.502836 1.520207 2.534757 3.001353 27 C 3.557957 3.558820 2.529398 3.631764 3.688089 28 C 4.185643 4.691626 3.804264 4.784174 4.697598 29 C 4.493854 5.048856 4.347037 5.135729 5.138066 30 C 4.199813 4.366740 3.844403 4.425715 4.666130 31 C 3.551206 3.092114 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157501 6.596031 7.552777 33 H 1.080664 2.847511 3.526863 4.801228 5.821437 34 H 4.365917 2.663777 1.921353 2.471824 3.048573 35 H 4.862595 2.744967 2.170135 1.093037 2.158187 36 H 8.081221 5.685956 5.840079 4.953261 5.697621 37 H 8.535426 6.468734 6.753647 6.299220 7.052404 38 H 9.998916 8.254161 8.482655 8.257802 8.857621 39 H 8.555973 7.242439 6.880313 7.045016 7.164386 40 H 6.799302 5.117446 4.578721 4.582172 4.735857 41 H 3.864701 3.802709 2.723001 3.875154 3.838147 42 H 5.317836 6.094007 5.431360 6.189480 6.109385 43 H 4.862918 5.049460 4.694526 5.099561 5.379516 44 H 2.727600 1.090503 2.193518 2.810904 4.225625 45 H 3.309842 1.091112 2.181690 2.753361 4.188320 46 H 5.988879 4.210987 2.772475 2.166535 1.092402 47 H 6.772832 4.711447 3.507566 2.172246 1.092942 48 H 5.768954 4.233567 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610128 5.692743 0.000000 20 C 3.590449 2.535608 1.466755 4.226091 0.000000 21 C 4.716925 3.032144 2.500742 3.716785 1.403211 22 C 5.971898 4.410146 3.771762 2.451247 2.424120 23 C 6.314492 5.205622 4.263833 1.428919 2.797171 24 C 5.532206 4.942888 3.760032 2.451170 2.424746 25 C 4.148603 3.760445 2.481923 3.717113 1.403004 26 C 3.850542 6.217381 5.715530 10.201822 6.704985 27 C 4.868737 7.214201 6.515733 10.418638 7.308209 28 C 6.129053 8.515474 7.875037 11.750649 8.692784 29 C 6.577138 8.977077 8.523888 12.808934 9.494790 30 C 5.864821 8.201990 7.933823 12.641439 9.044800 31 C 4.514054 6.830265 6.574606 11.406288 7.713079 32 H 6.759457 7.928152 7.032775 8.803365 7.107611 33 H 5.676761 7.563850 7.156548 11.194078 8.009225 34 H 2.412188 4.131129 3.107945 7.020674 3.706122 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611657 2.942284 37 H 4.824479 2.746868 2.727981 4.584390 2.163229 38 H 6.862355 5.077589 4.648219 2.673168 3.408995 39 H 6.175226 5.882386 4.631246 2.673441 3.409773 40 H 3.767012 4.026904 2.681410 4.593269 2.153018 41 H 4.889132 7.110088 6.236018 9.646339 6.839397 42 H 7.644925 10.048593 9.603846 13.824030 10.567395 43 H 6.510147 8.765877 8.639112 13.541962 9.826089 44 H 3.359007 5.079794 4.953027 9.799765 6.063349 45 H 2.559325 3.872754 3.486413 8.044738 4.415803 46 H 2.756281 4.797665 4.168666 8.517699 5.050031 47 H 2.702895 4.532614 4.420897 9.432845 5.596721 48 H 3.435155 5.726811 5.396809 10.189081 6.502671 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967902 8.999538 8.949006 7.849206 6.649375 27 C 8.626752 9.520306 9.268238 8.057021 6.988817 28 C 10.013049 10.904597 10.627081 9.395064 8.353968 29 C 10.780100 11.772787 11.621966 10.443717 9.319223 30 C 10.267473 11.363534 11.376713 10.291136 9.073502 31 C 8.911936 10.034657 10.110673 9.076473 7.823889 32 H 7.867468 8.299723 8.023327 7.273055 6.785075 33 H 9.013174 9.971221 10.031238 9.140839 8.092002 34 H 5.029547 5.920325 5.767783 4.661045 3.470588 35 H 6.797987 8.064122 8.383644 7.524490 6.151322 36 H 2.940047 4.261546 5.278876 5.290474 4.290574 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413639 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144932 1.084694 41 H 8.173980 8.951201 8.567425 7.305152 6.340677 42 H 11.858659 12.838881 12.658547 11.460481 10.359548 43 H 11.003402 12.152343 12.248319 11.207781 9.956574 44 H 7.008925 8.164300 8.484997 7.726814 6.498042 45 H 5.334554 6.432052 6.740159 6.042613 4.862003 46 H 6.414541 7.393463 7.255454 6.089011 4.861697 47 H 6.811007 7.960327 8.092223 7.109962 5.798145 48 H 7.817980 8.910330 8.888751 7.764276 6.488133 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506559 5.411292 6.186187 6.971305 7.045983 33 H 3.029867 3.510014 3.877407 3.859443 3.416729 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761921 4.048133 5.009175 5.062400 4.102054 36 H 7.271804 8.289873 9.586884 10.019059 9.199675 37 H 8.272346 9.073251 10.446649 11.099632 10.462045 38 H 9.975162 10.539357 11.924644 12.764120 12.310574 39 H 8.075033 8.096441 9.378534 10.519657 10.509911 40 H 5.840140 6.067091 7.410075 8.421867 8.264965 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084904 44 H 2.739668 3.977915 4.908333 4.960764 4.031274 45 H 3.453178 4.465037 5.683902 6.108662 5.413908 46 H 3.330012 3.685447 4.785981 5.491117 5.257609 47 H 4.009168 4.748924 5.679541 6.002371 5.433430 48 H 2.665078 3.207643 3.966898 4.283429 3.885783 31 32 33 34 35 31 C 0.000000 32 H 6.362710 0.000000 33 H 2.965655 4.162889 0.000000 34 H 4.428250 4.986957 4.937404 0.000000 35 H 2.822266 7.099927 4.713172 3.478063 0.000000 36 H 7.829453 8.733357 8.487931 5.171039 5.219396 37 H 9.082602 8.327757 9.187070 5.558420 6.815502 38 H 10.966898 9.048677 10.807353 6.942582 8.936778 39 H 9.374125 7.326174 9.422325 4.961463 8.060634 40 H 7.073671 6.437595 7.516783 2.702897 5.604243 41 H 3.371253 5.057054 4.095668 3.176298 4.531467 42 H 3.392062 7.728239 4.621478 6.934235 6.071576 43 H 2.137780 7.850343 3.939602 6.552772 4.572900 44 H 2.797608 5.163370 2.683819 3.641945 2.564593 45 H 4.096521 4.613892 3.792840 2.552912 3.055811 46 H 4.260037 7.310677 6.159183 2.615245 3.063802 47 H 4.433247 8.530170 6.745733 3.861947 2.517265 48 H 3.079504 7.764852 5.621622 3.716994 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324833 0.000000 38 H 4.726941 2.462487 0.000000 39 H 6.304247 4.963953 4.307959 0.000000 40 H 4.757405 4.302303 4.962797 2.477708 0.000000 41 H 8.185291 8.731782 9.991264 7.242762 5.377094 42 H 11.087192 12.184155 13.834700 11.494181 9.442563 43 H 9.715107 11.114780 13.068686 11.478321 9.188106 44 H 5.965676 7.011511 8.965245 8.253471 6.074739 45 H 4.771489 5.428536 7.244093 6.627473 4.575393 46 H 5.813907 6.860713 8.424549 6.308451 3.967571 47 H 5.432646 7.011752 8.900358 7.515233 5.116905 48 H 6.732054 8.111573 9.907313 8.017862 5.634468 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957391 4.510143 0.000000 45 H 4.539575 7.164292 6.067819 1.773145 0.000000 46 H 3.523802 6.455013 6.092631 4.758725 4.400693 47 H 4.916948 6.925597 6.014275 4.911076 4.845058 48 H 3.563128 5.188293 4.585996 4.420080 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572773195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028700638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000024 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000160 -0.000003064 -0.000001867 2 9 -0.000000350 -0.000001667 -0.000000973 3 9 0.000002259 0.000002598 0.000001186 4 8 0.000000670 0.000000743 0.000000121 5 7 -0.000002199 0.000001110 0.000000547 6 7 -0.000001893 0.000001340 0.000001363 7 7 -0.000002995 0.000002094 0.000001726 8 7 0.000000265 -0.000000835 -0.000000669 9 7 0.000000060 0.000002040 0.000001167 10 6 -0.000002671 0.000002217 0.000002157 11 6 -0.000002486 0.000001093 0.000001276 12 6 -0.000001535 -0.000000671 -0.000000120 13 6 0.000000273 -0.000000006 -0.000000247 14 6 0.000000747 -0.000001382 -0.000000865 15 6 0.000002328 -0.000000977 -0.000000973 16 6 0.000000346 -0.000001701 -0.000001195 17 6 -0.000000483 -0.000002438 -0.000001696 18 6 0.000000107 -0.000001467 -0.000000711 19 6 0.000000200 0.000001396 0.000000954 20 6 0.000000050 -0.000000671 -0.000000310 21 6 -0.000000701 -0.000000984 -0.000000737 22 6 -0.000000365 -0.000000485 -0.000000202 23 6 -0.000000154 0.000000816 0.000000514 24 6 0.000000751 0.000001112 0.000000603 25 6 0.000000762 0.000000375 0.000000170 26 6 0.000000439 0.000000190 0.000000062 27 6 0.000001329 0.000001253 0.000000478 28 6 0.000001172 0.000001567 0.000001065 29 6 0.000001234 0.000000864 0.000000205 30 6 0.000000564 -0.000000263 -0.000000281 31 6 -0.000000117 -0.000000535 -0.000000159 32 1 -0.000002968 0.000003101 0.000002457 33 1 -0.000002255 0.000000688 0.000000917 34 1 0.000000624 0.000000282 0.000000439 35 1 0.000000308 -0.000001946 -0.000001355 36 1 -0.000000607 -0.000003161 -0.000001824 37 1 -0.000001303 -0.000001824 -0.000000953 38 1 -0.000001213 -0.000000637 -0.000000217 39 1 0.000001362 0.000001919 0.000001015 40 1 0.000001312 0.000000711 0.000000179 41 1 0.000001419 0.000001855 0.000000898 42 1 0.000001336 0.000001123 0.000000503 43 1 0.000000110 -0.000000832 -0.000000562 44 1 -0.000001873 -0.000000977 -0.000000477 45 1 -0.000001716 -0.000000536 -0.000000014 46 1 0.000002707 -0.000000446 -0.000000764 47 1 0.000002706 -0.000001999 -0.000001737 48 1 0.000002603 -0.000000982 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000076 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 95 DE= 2.68D-11 DEPred=-1.60D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00299 0.00332 0.00466 0.00692 Eigenvalues --- 0.00878 0.00970 0.01502 0.01613 0.01657 Eigenvalues --- 0.01812 0.01905 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02291 0.02313 0.02442 Eigenvalues --- 0.02493 0.02621 0.03063 0.03413 0.04687 Eigenvalues --- 0.04823 0.04906 0.05270 0.05521 0.05555 Eigenvalues --- 0.05636 0.06069 0.06320 0.06717 0.07254 Eigenvalues --- 0.07364 0.08470 0.08505 0.09367 0.12781 Eigenvalues --- 0.15043 0.15717 0.15813 0.15912 0.15990 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16019 Eigenvalues --- 0.16037 0.16118 0.16161 0.17025 0.18570 Eigenvalues --- 0.19311 0.20683 0.21347 0.22015 0.22179 Eigenvalues --- 0.22691 0.22972 0.23418 0.23760 0.23984 Eigenvalues --- 0.24379 0.24728 0.24951 0.24982 0.25078 Eigenvalues --- 0.25223 0.25528 0.25826 0.25982 0.27726 Eigenvalues --- 0.28001 0.29402 0.29778 0.30290 0.30623 Eigenvalues --- 0.31911 0.33739 0.34394 0.34460 0.34593 Eigenvalues --- 0.34609 0.34857 0.34886 0.34982 0.35301 Eigenvalues --- 0.35366 0.35390 0.35421 0.35430 0.35456 Eigenvalues --- 0.35660 0.35922 0.36052 0.36736 0.37178 Eigenvalues --- 0.41034 0.41440 0.42143 0.42308 0.42924 Eigenvalues --- 0.43205 0.43747 0.45379 0.46329 0.46577 Eigenvalues --- 0.46818 0.47029 0.47244 0.47336 0.47813 Eigenvalues --- 0.48266 0.48299 0.49538 0.51750 0.52287 Eigenvalues --- 0.53367 0.54217 0.54961 0.56180 0.59538 Eigenvalues --- 0.63899 0.67572 1.25965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-8.73456537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34530470D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91041 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 -0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00001 0.00001 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10986 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D11 3.13983 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0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.912404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984561 6.706575 2 9 0 -2.013902 10.796819 2.824170 3 9 0 2.464225 9.475805 0.054686 4 8 0 1.049264 8.394189 4.507855 5 7 0 1.082880 11.160501 5.095209 6 7 0 2.109128 10.876171 5.923567 7 7 0 2.699877 12.491263 4.453081 8 7 0 -0.529462 7.361479 6.476717 9 7 0 3.814891 4.263592 11.912351 10 6 0 3.051017 11.701032 5.500386 11 6 0 1.453047 12.115844 4.224256 12 6 0 -0.144421 10.404213 5.144752 13 6 0 -0.083991 9.167698 4.205086 14 6 0 -1.387619 8.322158 4.372802 15 6 0 -1.376692 7.099889 3.447589 16 6 0 -1.519711 7.874377 5.800286 17 6 0 -2.201389 7.296838 8.062145 18 6 0 -0.888186 7.035688 7.764750 19 6 0 3.015957 4.735890 11.210893 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089873 6.417081 10.052484 22 6 0 0.857226 5.852496 10.892014 23 6 0 2.034406 5.315558 10.349294 24 6 0 2.251683 5.350556 8.964496 25 6 0 1.294999 5.914452 8.134171 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203946 9.323248 2.033710 28 6 0 1.350988 9.800108 0.739063 29 6 0 0.394718 10.599317 0.128563 30 6 0 -0.748827 10.926075 0.851649 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024541 11.737381 5.970432 33 1 0 0.791158 12.502621 3.462587 34 1 0 0.849607 7.941599 5.352551 35 1 0 -2.242404 8.956943 4.125575 36 1 0 -2.739525 7.104587 8.979827 37 1 0 -0.985634 6.851702 10.484774 38 1 0 0.697458 5.832050 11.965099 39 1 0 3.163562 4.934049 8.548897 40 1 0 1.454358 5.936670 7.061476 41 1 0 1.972798 8.705786 2.481431 42 1 0 0.543997 10.955183 -0.885120 43 1 0 -1.529216 11.547651 0.425441 44 1 0 -0.975086 11.056992 4.874437 45 1 0 -0.276060 10.079112 6.177955 46 1 0 -0.498530 6.482905 3.651314 47 1 0 -2.273876 6.495019 3.601589 48 1 0 -1.346505 7.412867 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796115 0.000000 5 N 5.414362 3.857453 5.491192 2.828179 0.000000 6 N 5.918661 5.158676 6.044078 3.047587 1.349151 7 N 7.604248 5.267277 5.338014 4.417413 2.190420 8 N 2.553787 5.229361 7.394255 2.726772 4.352100 9 N 9.344813 12.619545 13.022890 8.918357 10.074952 10 C 7.199028 5.799408 5.911988 3.990908 2.080843 11 C 6.558806 3.964821 5.037618 3.754222 1.344717 12 C 4.052405 3.005695 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744835 3.802891 5.648842 2.946972 5.025208 16 C 1.735255 4.200256 7.172742 2.922365 4.250790 17 C 1.714922 6.302492 9.520255 4.940031 5.875119 18 C 2.541726 6.310521 8.754308 4.025743 5.293923 19 C 8.184067 11.505280 12.133926 7.885541 9.078216 20 C 3.979944 7.583906 9.423987 4.683236 5.988817 21 C 4.700435 8.667902 10.762675 5.995791 6.960601 22 C 6.075047 9.888368 11.539432 6.874196 7.863128 23 C 6.759567 10.151872 11.111766 6.676143 7.916702 24 C 6.290300 9.249897 9.820772 5.529120 7.077636 25 C 4.973002 7.936148 8.906649 4.399960 6.066408 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626400 2.351194 2.647352 3.572525 28 C 7.602523 4.082106 1.346418 4.033787 4.571494 29 C 7.848566 3.620325 2.355970 4.946637 5.045401 30 C 6.926737 2.346904 3.614158 4.797022 4.627948 31 C 5.594077 1.355625 4.073139 3.684588 3.621763 32 H 7.994054 6.873603 6.522680 4.708326 3.122848 33 H 6.728612 3.344502 4.855364 4.247165 2.133505 34 H 4.076663 4.769138 5.747012 0.978883 3.237587 35 H 2.859032 2.265174 6.244495 3.361237 4.105286 36 H 2.451018 7.214653 10.599992 6.001378 6.793488 37 H 4.426877 8.677911 11.294874 6.499511 7.203603 38 H 6.776610 10.749743 12.579997 7.892960 8.702661 39 H 7.115643 9.692817 9.657548 5.724757 7.417944 40 H 4.911212 7.321519 7.914570 3.567140 5.593980 41 H 6.561619 4.514828 2.592975 2.248645 3.694512 42 H 8.887387 4.508521 2.599822 5.991507 6.008068 43 H 7.368711 2.559799 4.514153 5.767060 5.364669 44 H 4.108304 2.313098 6.128541 3.364951 2.072361 45 H 3.472938 3.844876 6.735545 2.717477 2.046572 46 H 4.221832 4.646544 5.538150 2.604292 5.144472 47 H 3.518557 4.379206 6.626855 3.933373 5.938470 48 H 4.646110 3.475038 4.927584 3.338095 5.216046 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390494 0.000000 9 N 9.083026 11.161476 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849484 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343742 9.959105 3.466849 13 C 3.268307 4.342523 2.936184 9.932446 4.233658 14 C 4.599467 5.839136 2.466940 10.019125 5.691198 15 C 5.704535 6.833473 3.156238 10.327115 6.707392 16 C 4.711097 6.398087 1.304307 8.879926 5.968650 17 C 5.997141 8.001863 2.305017 7.760173 7.317603 18 C 5.207989 7.321519 1.376173 6.856095 6.512304 19 C 8.153601 10.291440 6.471178 1.163359 9.006905 20 C 5.575679 7.805394 2.454857 5.389448 6.798411 21 C 6.462743 8.719616 3.724412 4.831542 7.648983 22 C 7.175655 9.430188 4.867729 3.509057 8.251530 23 C 7.107254 9.311226 5.075044 2.592278 8.082060 24 C 6.308723 8.458335 4.238823 3.509268 7.277880 25 C 5.492561 7.666717 2.858269 4.832167 6.595827 26 C 3.956525 4.229984 4.394267 11.252932 4.540608 27 C 4.285081 4.257639 5.156894 11.401961 4.591663 28 C 5.348997 4.780769 6.511810 12.710869 5.401278 29 C 6.049622 5.253064 7.185872 13.809296 6.093126 30 C 5.821920 5.226250 6.663021 13.695084 6.053935 31 C 4.845262 4.734382 5.331327 12.482712 5.328028 32 H 2.100639 2.150681 6.335912 9.550281 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244097 4.993194 1.871395 8.084035 4.359059 35 H 5.084491 6.084803 3.317761 10.924845 6.118860 36 H 6.861123 8.893526 3.349020 7.722132 8.170937 37 H 6.824845 9.042619 4.066016 5.637493 8.040814 38 H 7.996003 10.236464 5.828106 3.490162 9.043047 39 H 6.581261 8.608263 4.881063 3.490926 7.422813 40 H 5.110991 7.163640 2.511487 5.648211 6.181763 41 H 4.071543 4.329652 4.902120 10.586248 4.387271 42 H 6.986709 5.958502 8.262182 14.807140 6.900443 43 H 6.627053 5.915871 7.425731 14.613901 6.837919 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527675 4.201175 2.745723 9.134520 3.762868 46 H 5.591404 6.853686 2.959011 9.579963 6.576261 47 H 6.617915 7.836976 3.472764 10.541400 7.685212 48 H 6.028813 6.809967 4.157433 11.270748 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741678 2.544877 1.562855 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732661 4.781255 3.914684 4.691805 18 C 6.620004 4.331804 4.226512 3.661932 4.345186 19 C 10.281999 8.883464 8.850534 8.888886 9.227825 20 C 7.321855 5.299506 5.225499 4.916064 5.463555 21 C 8.296068 6.323451 6.462043 6.129621 6.763636 22 C 9.167525 7.399489 7.522730 7.323843 7.871838 23 C 9.170494 7.597957 7.554991 7.514543 7.902718 24 C 8.299205 6.772828 6.532835 6.569519 6.830924 25 C 7.332780 5.582696 5.284215 5.209739 5.523336 26 C 3.187053 2.502833 1.520207 2.534758 3.001356 27 C 3.557968 3.558815 2.529397 3.631769 3.688099 28 C 4.185644 4.691619 3.804263 4.784179 4.697610 29 C 4.493842 5.048851 4.347037 5.135733 5.138076 30 C 4.199795 4.366736 3.844403 4.425716 4.666135 31 C 3.551194 3.092112 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157494 6.596033 7.552773 33 H 1.080664 2.847508 3.526882 4.801233 5.821453 34 H 4.365948 2.663782 1.921354 2.471824 3.048568 35 H 4.862588 2.744968 2.170136 1.093037 2.158187 36 H 8.081201 5.685938 5.840072 4.953262 5.697630 37 H 8.535364 6.468678 6.753612 6.299208 7.052410 38 H 9.998881 8.254123 8.482630 8.257793 8.857623 39 H 8.556083 7.242488 6.880340 7.045019 7.164364 40 H 6.799412 5.117505 4.578758 4.582178 4.735832 41 H 3.864722 3.802703 2.723001 3.875160 3.838158 42 H 5.317822 6.094001 5.431359 6.189484 6.109395 43 H 4.862894 5.049457 4.694525 5.099561 5.379520 44 H 2.727588 1.090503 2.193516 2.810897 4.225618 45 H 3.309838 1.091113 2.181691 2.753366 4.188323 46 H 5.988899 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172246 1.092942 48 H 5.768960 4.233565 2.815891 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610126 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716921 3.032149 2.500741 3.716785 1.403210 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532207 4.942883 3.760031 2.451169 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715526 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418635 7.308208 28 C 6.129056 8.515473 7.875036 11.750645 8.692783 29 C 6.577140 8.977075 8.523887 12.808931 9.494788 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514051 6.830258 6.574601 11.406286 7.713076 32 H 6.759473 7.928171 7.032807 8.803440 7.107657 33 H 5.676758 7.563825 7.156546 11.194110 8.009235 34 H 2.412189 4.131126 3.107942 7.020671 3.706119 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942281 37 H 4.824472 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408994 39 H 6.175228 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026895 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646335 6.839396 42 H 7.644927 10.048591 9.603845 13.824027 10.567393 43 H 6.510145 8.765870 8.639108 13.541960 9.826086 44 H 3.358995 5.079770 4.953014 9.799767 6.063341 45 H 2.559327 3.872740 3.486408 8.044742 4.415802 46 H 2.756281 4.797671 4.168664 8.517683 5.050024 47 H 2.702898 4.532629 4.420901 9.432835 5.596720 48 H 3.435155 5.726818 5.396808 10.189067 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967883 8.999521 8.949004 7.849220 6.649391 27 C 8.626733 9.520288 9.268236 8.057036 6.988835 28 C 10.013030 10.904579 10.627078 9.395079 8.353985 29 C 10.780081 11.772769 11.621963 10.443731 9.319239 30 C 10.267454 11.363518 11.376711 10.291149 9.073517 31 C 8.911917 10.034641 10.110671 9.076486 7.823903 32 H 7.867473 8.299742 8.023395 7.273168 6.785179 33 H 9.013144 9.971204 10.031265 9.140906 8.092065 34 H 5.029528 5.920309 5.767780 4.661058 3.470606 35 H 6.797981 8.064118 8.383643 7.524493 6.151326 36 H 2.940054 4.261550 5.278871 5.290464 4.290564 37 H 1.085430 2.135507 3.390978 3.878776 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877715 3.395877 2.144933 1.084695 41 H 8.173961 8.951183 8.567422 7.305168 6.340696 42 H 11.858641 12.838863 12.658545 11.460496 10.359564 43 H 11.003383 12.152327 12.248316 11.207794 9.956588 44 H 7.008891 8.164274 8.484997 7.726838 6.498066 45 H 5.334521 6.432027 6.740161 6.042643 4.862036 46 H 6.414540 7.393458 7.255439 6.088989 4.861675 47 H 6.811020 7.960335 8.092215 7.109940 5.798122 48 H 7.817978 8.910325 8.888739 7.764259 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506530 5.411245 6.186124 6.971244 7.045935 33 H 3.029893 3.510056 3.877444 3.859463 3.416731 34 H 3.192568 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062402 4.102054 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272312 9.073218 10.446616 11.099599 10.462011 38 H 9.975136 10.539330 11.924616 12.764093 12.310548 39 H 8.075061 8.096470 9.378564 10.519685 10.509937 40 H 5.840174 6.067129 7.410111 8.421900 8.264995 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960762 4.031272 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330018 3.685460 4.785996 5.491130 5.257616 47 H 4.009170 4.748933 5.679552 6.002380 5.433433 48 H 2.665080 3.207651 3.966909 4.283439 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986977 4.937438 0.000000 35 H 2.822264 7.099925 4.713161 3.478064 0.000000 36 H 7.829447 8.733374 8.487899 5.171034 5.219398 37 H 9.082569 8.327724 9.187000 5.558390 6.815491 38 H 10.966873 9.048670 10.807312 6.942559 8.936771 39 H 9.374151 7.326328 9.422427 4.961489 8.060640 40 H 7.073700 6.437737 7.516884 2.702941 5.604250 41 H 3.371253 5.057010 4.095717 3.176299 4.531471 42 H 3.392062 7.728170 4.621494 6.934236 6.071578 43 H 2.137780 7.850296 3.939589 6.552772 4.572899 44 H 2.797607 5.163372 2.683800 3.641946 2.564585 45 H 4.096522 4.613902 3.792832 2.552916 3.055820 46 H 4.260040 7.310677 6.159212 2.615238 3.063802 47 H 4.433247 8.530171 6.745742 3.861944 2.517264 48 H 3.079506 7.764835 5.621640 3.716987 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726949 2.462489 0.000000 39 H 6.304234 4.963954 4.307959 0.000000 40 H 4.757389 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731750 9.991237 7.242794 5.377137 42 H 11.087190 12.184121 13.834672 11.494209 9.442596 43 H 9.715101 11.114747 13.068660 11.478346 9.188133 44 H 5.965650 7.011452 8.965205 8.253514 6.074787 45 H 4.771472 5.428477 7.244053 6.627521 4.575454 46 H 5.813914 6.860718 8.424548 6.308422 3.967537 47 H 5.432664 7.011777 8.900373 7.515199 5.116864 48 H 6.732063 8.111575 9.907311 8.017841 5.634446 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957388 4.510142 0.000000 45 H 4.539568 7.164288 6.067819 1.773146 0.000000 46 H 3.523818 6.455027 6.092637 4.758719 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845064 48 H 3.563135 5.188305 4.586001 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574932675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030859714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000029 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2836 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1314. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000251 -0.000003007 -0.000001810 2 9 -0.000000539 -0.000001588 -0.000000932 3 9 0.000002140 0.000002594 0.000001282 4 8 0.000000719 0.000000726 0.000000396 5 7 -0.000002187 0.000000587 0.000000973 6 7 -0.000002287 0.000001467 0.000001326 7 7 -0.000002645 0.000002124 0.000002008 8 7 0.000000410 -0.000000841 -0.000000765 9 7 0.000000115 0.000001996 0.000001239 10 6 -0.000002748 0.000002441 0.000001747 11 6 -0.000002347 0.000001053 0.000001081 12 6 -0.000001354 -0.000000271 0.000000010 13 6 -0.000000065 -0.000000212 -0.000000096 14 6 0.000000870 -0.000001170 -0.000001000 15 6 0.000002209 -0.000001208 -0.000001168 16 6 0.000000424 -0.000001745 -0.000001046 17 6 -0.000000349 -0.000002551 -0.000001569 18 6 -0.000000009 -0.000001402 -0.000000778 19 6 0.000000163 0.000001431 0.000000931 20 6 0.000000027 -0.000000636 -0.000000528 21 6 -0.000000707 -0.000001089 -0.000000487 22 6 -0.000000813 -0.000000298 -0.000000098 23 6 0.000000192 0.000000653 0.000000418 24 6 0.000000805 0.000001122 0.000000541 25 6 0.000000778 0.000000482 0.000000113 26 6 0.000000548 0.000000126 -0.000000008 27 6 0.000001155 0.000001209 0.000000638 28 6 0.000001406 0.000001622 0.000000687 29 6 0.000001147 0.000000821 0.000000345 30 6 0.000000422 -0.000000251 -0.000000158 31 6 0.000000180 -0.000000516 -0.000000496 32 1 -0.000003045 0.000003044 0.000002472 33 1 -0.000002338 0.000000735 0.000000779 34 1 0.000000561 0.000000493 0.000000157 35 1 0.000000365 -0.000001987 -0.000001317 36 1 -0.000000734 -0.000003107 -0.000001896 37 1 -0.000001273 -0.000001903 -0.000000945 38 1 -0.000001231 -0.000000669 -0.000000184 39 1 0.000001399 0.000001955 0.000000987 40 1 0.000001359 0.000000700 0.000000246 41 1 0.000001463 0.000001830 0.000000925 42 1 0.000001361 0.000001116 0.000000476 43 1 0.000000152 -0.000000840 -0.000000551 44 1 -0.000001843 -0.000001032 -0.000000277 45 1 -0.000001692 -0.000000658 -0.000000141 46 1 0.000002738 -0.000000436 -0.000000741 47 1 0.000002749 -0.000001930 -0.000001707 48 1 0.000002599 -0.000000983 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000039 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 96 DE= -6.14D-11 DEPred=-2.91D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00222 0.00284 0.00324 0.00444 0.00766 Eigenvalues --- 0.00869 0.00968 0.01505 0.01610 0.01657 Eigenvalues --- 0.01812 0.01905 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02291 0.02312 0.02444 Eigenvalues --- 0.02493 0.02602 0.03065 0.03414 0.04684 Eigenvalues --- 0.04819 0.04899 0.05273 0.05531 0.05567 Eigenvalues --- 0.05637 0.06074 0.06287 0.06749 0.07306 Eigenvalues --- 0.07379 0.08468 0.08505 0.09372 0.12805 Eigenvalues --- 0.15288 0.15708 0.15832 0.15922 0.15990 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16043 0.16111 0.16192 0.17153 0.18594 Eigenvalues --- 0.19344 0.20684 0.21397 0.22015 0.22137 Eigenvalues --- 0.22638 0.22972 0.23448 0.23745 0.23997 Eigenvalues --- 0.24379 0.24730 0.24952 0.24980 0.25079 Eigenvalues --- 0.25242 0.25512 0.25820 0.25992 0.27809 Eigenvalues --- 0.28040 0.29416 0.29783 0.30280 0.30633 Eigenvalues --- 0.31921 0.33724 0.34392 0.34460 0.34592 Eigenvalues --- 0.34602 0.34858 0.34896 0.34988 0.35301 Eigenvalues --- 0.35367 0.35389 0.35419 0.35431 0.35458 Eigenvalues --- 0.35661 0.35921 0.36071 0.36735 0.37163 Eigenvalues --- 0.41101 0.41440 0.42257 0.42313 0.42902 Eigenvalues --- 0.43208 0.43844 0.45379 0.46265 0.46612 Eigenvalues --- 0.46818 0.46976 0.47248 0.47363 0.47822 Eigenvalues --- 0.48233 0.48466 0.49516 0.51708 0.52337 Eigenvalues --- 0.53417 0.54250 0.54812 0.56148 0.59450 Eigenvalues --- 0.64062 0.67658 1.25974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.92301250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21660189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -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 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.286736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984553 6.706573 2 9 0 -2.013902 10.796832 2.824172 3 9 0 2.464206 9.475785 0.054673 4 8 0 1.049261 8.394193 4.507851 5 7 0 1.082890 11.160494 5.095213 6 7 0 2.109123 10.876167 5.923591 7 7 0 2.699910 12.491231 4.453089 8 7 0 -0.529462 7.361488 6.476718 9 7 0 3.814899 4.263612 11.912355 10 6 0 3.051027 11.701013 5.500410 11 6 0 1.453080 12.115820 4.224251 12 6 0 -0.144418 10.404218 5.144751 13 6 0 -0.083994 9.167703 4.205084 14 6 0 -1.387623 8.322165 4.372804 15 6 0 -1.376702 7.099897 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201393 7.296828 8.062142 18 6 0 -0.888187 7.035688 7.764749 19 6 0 3.015964 4.735906 11.210896 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089891 6.417046 10.052481 22 6 0 0.857210 5.852467 10.892010 23 6 0 2.034411 5.315570 10.349295 24 6 0 2.251706 5.350605 8.964501 25 6 0 1.295020 5.914496 8.134175 26 6 0 0.063127 9.644429 2.769076 27 6 0 1.203935 9.323242 2.033702 28 6 0 1.350974 9.800097 0.739053 29 6 0 0.394706 10.599309 0.128555 30 6 0 -0.748834 10.926076 0.851646 31 6 0 -0.893632 10.448155 2.145099 32 1 0 4.024544 11.737358 5.970471 33 1 0 0.791205 12.502593 3.462566 34 1 0 0.849605 7.941606 5.352549 35 1 0 -2.242407 8.956953 4.125580 36 1 0 -2.739531 7.104572 8.979821 37 1 0 -0.985669 6.851634 10.484768 38 1 0 0.697427 5.831991 11.965092 39 1 0 3.163602 4.934131 8.548905 40 1 0 1.454395 5.936741 7.061484 41 1 0 1.972786 8.705776 2.481421 42 1 0 0.543982 10.955172 -0.885129 43 1 0 -1.529222 11.547655 0.425439 44 1 0 -0.975078 11.057004 4.874436 45 1 0 -0.276062 10.079116 6.177952 46 1 0 -0.498540 6.482912 3.651309 47 1 0 -2.273886 6.495029 3.601593 48 1 0 -1.346520 7.412876 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893390 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241511 4.796114 0.000000 5 N 5.414372 3.857460 5.491205 2.828170 0.000000 6 N 5.918659 5.158684 6.044117 3.047592 1.349150 7 N 7.604258 5.267294 5.338028 4.417393 2.190420 8 N 2.553787 5.229363 7.394252 2.726771 4.352090 9 N 9.344815 12.619546 13.022893 8.918359 10.074933 10 C 7.199029 5.799422 5.912026 3.990901 2.080843 11 C 6.558822 3.964835 5.037613 3.754198 1.344717 12 C 4.052418 3.005695 5.794463 2.422955 1.442461 13 C 4.016653 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985709 5.900312 2.441686 3.831634 15 C 3.744828 3.802893 5.648832 2.946974 5.025207 16 C 1.735255 4.200260 7.172739 2.922365 4.250788 17 C 1.714922 6.302499 9.520254 4.940034 5.875125 18 C 2.541726 6.310526 8.754307 4.025745 5.293920 19 C 8.184068 11.505281 12.133928 7.885543 9.078198 20 C 3.979944 7.583909 9.423986 4.683238 5.988808 21 C 4.700434 8.667917 10.762688 5.995806 6.960619 22 C 6.075046 9.888379 11.539444 6.874209 7.863139 23 C 6.759569 10.151874 11.111767 6.676145 7.916686 24 C 6.290303 9.249888 9.820759 5.529107 7.077594 25 C 4.973005 7.936138 8.906634 4.399945 6.066365 26 C 5.254862 2.375945 3.627894 2.357729 2.957919 27 C 6.423560 3.626401 2.351194 2.647352 3.572534 28 C 7.602523 4.082106 1.346417 4.033787 4.571508 29 C 7.848567 3.620325 2.355970 4.946637 5.045415 30 C 6.926740 2.346904 3.614158 4.797022 4.627962 31 C 5.594082 1.355625 4.073139 3.684588 3.621773 32 H 7.994049 6.873617 6.522732 4.708323 3.122847 33 H 6.728636 3.344517 4.855331 4.247136 2.133505 34 H 4.076664 4.769138 5.747011 0.978883 3.237574 35 H 2.859032 2.265178 6.244492 3.361237 4.105287 36 H 2.451017 7.214661 10.599991 6.001382 6.793496 37 H 4.426876 8.677936 11.294897 6.499535 7.203646 38 H 6.776609 10.749761 12.580018 7.892978 8.702687 39 H 7.115646 9.692800 9.657524 5.724734 7.417881 40 H 4.911217 7.321500 7.914541 3.567105 5.593910 41 H 6.561617 4.514828 2.592975 2.248644 3.694518 42 H 8.887388 4.508521 2.599822 5.991507 6.008084 43 H 7.368717 2.559799 4.514153 5.767061 5.364682 44 H 4.108325 2.313099 6.128544 3.364951 2.072362 45 H 3.472947 3.844872 6.735550 2.717477 2.046571 46 H 4.221826 4.646545 5.538136 2.604294 5.144468 47 H 3.518543 4.379210 6.626845 3.933375 5.938469 48 H 4.646103 3.475039 4.927575 3.338100 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429566 6.390476 0.000000 9 N 9.082998 11.161432 7.616854 0.000000 10 C 1.321603 1.358164 5.710040 9.849440 0.000000 11 C 2.203381 1.322076 5.622078 11.240209 2.086644 12 C 2.430592 3.595028 3.343741 9.959101 3.466848 13 C 3.268314 4.342518 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466941 10.019128 5.691196 15 C 5.704540 6.833468 3.156242 10.327124 6.707393 16 C 4.711089 6.398081 1.304307 8.879928 5.968641 17 C 5.997134 8.001865 2.305017 7.760175 7.317596 18 C 5.207976 7.321508 1.376174 6.856096 6.512287 19 C 8.153573 10.291399 6.471180 1.163359 9.006863 20 C 5.575659 7.805373 2.454857 5.389449 6.798385 21 C 6.462751 8.719627 3.724416 4.831541 7.648987 22 C 7.175657 9.430188 4.867732 3.509057 8.251526 23 C 7.107228 9.311189 5.075045 2.592278 8.082021 24 C 6.308669 8.458266 4.238822 3.509269 7.277809 25 C 5.492506 7.666652 2.858266 4.832168 6.595760 26 C 3.956544 4.229989 4.394267 11.252934 4.540624 27 C 4.285111 4.257644 5.156892 11.401963 4.591689 28 C 5.349032 4.780784 6.511809 12.710872 5.401313 29 C 6.049654 5.253088 7.185871 13.809298 6.093162 30 C 5.821944 5.226274 6.663021 13.695086 6.053964 31 C 4.845280 4.734398 5.331328 12.482713 5.328048 32 H 2.100638 2.150680 6.335889 9.550225 1.081672 33 H 3.230915 2.150446 6.104116 12.182875 3.146765 34 H 3.244090 4.993170 1.871395 8.084037 4.359043 35 H 5.084491 6.084808 3.317761 10.924846 6.118862 36 H 6.861117 8.893532 3.349020 7.722135 8.170932 37 H 6.824877 9.042660 4.066023 5.637492 8.040846 38 H 7.996020 10.236484 5.828111 3.490161 9.043061 39 H 6.581185 8.608163 4.881060 3.490928 7.422714 40 H 5.110910 7.163544 2.511482 5.648211 6.181667 41 H 4.071574 4.329648 4.902117 10.586251 4.387293 42 H 6.986743 5.958530 8.262181 14.807142 6.900483 43 H 6.627075 5.915899 7.425732 14.613902 6.837948 44 H 3.262779 3.967377 4.052496 10.891573 4.125059 45 H 2.527667 4.201174 2.745719 9.134518 3.762862 46 H 5.591409 6.853673 2.959018 9.579975 6.576258 47 H 6.617916 7.836972 3.472766 10.541408 7.685211 48 H 6.028825 6.809968 4.157437 11.270759 6.880032 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324809 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811227 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953173 2.505721 1.501887 2.481021 17 C 7.162909 4.732672 4.781260 3.914684 4.691800 18 C 6.620000 4.331810 4.226515 3.661933 4.345186 19 C 10.281972 8.883461 8.850535 8.888888 9.227833 20 C 7.321843 5.299508 5.225501 4.916066 5.463558 21 C 8.296086 6.323474 6.462058 6.129626 6.763635 22 C 9.167534 7.399506 7.522742 7.323848 7.871840 23 C 9.170470 7.597955 7.554992 7.514545 7.902725 24 C 8.299151 6.772806 6.532824 6.569519 6.830936 25 C 7.332729 5.582673 5.284202 5.209737 5.523347 26 C 3.187049 2.502835 1.520207 2.534757 3.001354 27 C 3.557959 3.558819 2.529397 3.631766 3.688092 28 C 4.185643 4.691624 3.804264 4.784176 4.697602 29 C 4.493850 5.048855 4.347037 5.135730 5.138069 30 C 4.199807 4.366739 3.844403 4.425715 4.666132 31 C 3.551202 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157499 6.596031 7.552776 33 H 1.080664 2.847510 3.526867 4.801229 5.821440 34 H 4.365925 2.663779 1.921353 2.471824 3.048572 35 H 4.862593 2.744967 2.170135 1.093037 2.158187 36 H 8.081216 5.685951 5.840077 4.953261 5.697623 37 H 8.535410 6.468720 6.753638 6.299217 7.052406 38 H 9.998907 8.254152 8.482649 8.257799 8.857622 39 H 8.556003 7.242452 6.880320 7.045016 7.164380 40 H 6.799331 5.117462 4.578731 4.582173 4.735850 41 H 3.864706 3.802707 2.723001 3.875156 3.838151 42 H 5.317831 6.094005 5.431360 6.189481 6.109388 43 H 4.862911 5.049459 4.694526 5.099561 5.379517 44 H 2.727597 1.090503 2.193518 2.810902 4.225623 45 H 3.309841 1.091112 2.181690 2.753362 4.188321 46 H 5.988884 4.210987 2.772475 2.166535 1.092402 47 H 6.772833 4.711446 3.507566 2.172246 1.092942 48 H 5.768955 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610128 5.692743 0.000000 20 C 3.590449 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942887 3.760032 2.451170 2.424746 25 C 4.148603 3.760444 2.481923 3.717113 1.403004 26 C 3.850542 6.217380 5.715529 10.201821 6.704985 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515474 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201989 7.933822 12.641438 9.044800 31 C 4.514053 6.830263 6.574605 11.406288 7.713078 32 H 6.759461 7.928157 7.032784 8.803386 7.107624 33 H 5.676760 7.563843 7.156548 11.194087 8.009228 34 H 2.412188 4.131128 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611657 2.942284 37 H 4.824477 2.746871 2.727981 4.584390 2.163228 38 H 6.862354 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882385 4.631246 2.673441 3.409773 40 H 3.767013 4.026902 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048593 9.603846 13.824029 10.567394 43 H 6.510147 8.765875 8.639111 13.541961 9.826088 44 H 3.359004 5.079787 4.953024 9.799766 6.063347 45 H 2.559325 3.872750 3.486412 8.044740 4.415803 46 H 2.756281 4.797667 4.168666 8.517694 5.050029 47 H 2.702896 4.532618 4.420898 9.432842 5.596720 48 H 3.435155 5.726813 5.396809 10.189077 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967897 8.999533 8.949005 7.849209 6.649379 27 C 8.626747 9.520301 9.268237 8.057024 6.988821 28 C 10.013044 10.904592 10.627080 9.395067 8.353972 29 C 10.780095 11.772782 11.621965 10.443720 9.319227 30 C 10.267469 11.363530 11.376712 10.291139 9.073506 31 C 8.911931 10.034653 10.110673 9.076476 7.823892 32 H 7.867470 8.299729 8.023346 7.273085 6.785103 33 H 9.013167 9.971217 10.031246 9.140857 8.092019 34 H 5.029542 5.920320 5.767782 4.661048 3.470592 35 H 6.797985 8.064121 8.383644 7.524491 6.151323 36 H 2.940049 4.261548 5.278875 5.290472 4.290572 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173974 8.951195 8.567423 7.305155 6.340681 42 H 11.858654 12.838876 12.658546 11.460484 10.359552 43 H 11.003397 12.152339 12.248318 11.207784 9.956577 44 H 7.008917 8.164294 8.484997 7.726821 6.498048 45 H 5.334546 6.432046 6.740160 6.042622 4.862012 46 H 6.414540 7.393462 7.255450 6.089005 4.861691 47 H 6.811010 7.960329 8.092220 7.109956 5.798138 48 H 7.817979 8.910328 8.888747 7.764271 6.488128 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506551 5.411279 6.186169 6.971288 7.045969 33 H 3.029873 3.510024 3.877416 3.859447 3.416729 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009176 5.062401 4.102054 36 H 7.271802 8.289872 9.586884 10.019058 9.199674 37 H 8.272338 9.073242 10.446640 11.099624 10.462037 38 H 9.975155 10.539350 11.924636 12.764113 12.310567 39 H 8.075040 8.096448 9.378541 10.519664 10.509917 40 H 5.840148 6.067100 7.410084 8.421875 8.264972 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960764 4.031274 45 H 3.453178 4.465036 5.683900 6.108661 5.413908 46 H 3.330013 3.685451 4.785985 5.491121 5.257610 47 H 4.009168 4.748927 5.679544 6.002374 5.433431 48 H 2.665079 3.207646 3.966902 4.283432 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362701 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986962 4.937413 0.000000 35 H 2.822266 7.099926 4.713168 3.478063 0.000000 36 H 7.829452 8.733361 8.487922 5.171037 5.219397 37 H 9.082594 8.327749 9.187053 5.558412 6.815499 38 H 10.966892 9.048676 10.807343 6.942576 8.936776 39 H 9.374132 7.326215 9.422352 4.961470 8.060635 40 H 7.073678 6.437633 7.516810 2.702908 5.604244 41 H 3.371253 5.057041 4.095680 3.176298 4.531468 42 H 3.392062 7.728219 4.621481 6.934235 6.071577 43 H 2.137780 7.850330 3.939598 6.552772 4.572900 44 H 2.797608 5.163370 2.683814 3.641945 2.564591 45 H 4.096522 4.613895 3.792838 2.552913 3.055813 46 H 4.260037 7.310677 6.159190 2.615244 3.063802 47 H 4.433247 8.530170 6.745735 3.861946 2.517265 48 H 3.079505 7.764847 5.621626 3.716993 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726943 2.462487 0.000000 39 H 6.304244 4.963953 4.307959 0.000000 40 H 4.757401 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731773 9.991256 7.242770 5.377105 42 H 11.087192 12.184146 13.834693 11.494187 9.442571 43 H 9.715106 11.114772 13.068679 11.478328 9.188113 44 H 5.965668 7.011496 8.965235 8.253483 6.074752 45 H 4.771484 5.428521 7.244083 6.627486 4.575410 46 H 5.813909 6.860715 8.424549 6.308443 3.967562 47 H 5.432651 7.011759 8.900362 7.515223 5.116894 48 H 6.732057 8.111574 9.907313 8.017856 5.634462 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957391 4.510143 0.000000 45 H 4.539573 7.164291 6.067819 1.773145 0.000000 46 H 3.523807 6.455016 6.092632 4.758723 4.400693 47 H 4.916952 6.925600 6.014276 4.911074 4.845060 48 H 3.563131 5.188297 4.585997 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573441141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029368457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000021 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1479. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000233 -0.000003024 -0.000001888 2 9 -0.000000376 -0.000001656 -0.000000966 3 9 0.000002231 0.000002596 0.000001209 4 8 0.000000659 0.000000757 0.000000198 5 7 -0.000002007 0.000001088 0.000000615 6 7 -0.000002018 0.000001338 0.000001349 7 7 -0.000003031 0.000002181 0.000001654 8 7 0.000000257 -0.000000858 -0.000000611 9 7 0.000000098 0.000002016 0.000001206 10 6 -0.000002733 0.000002130 0.000002202 11 6 -0.000002541 0.000001068 0.000001202 12 6 -0.000001487 -0.000000552 -0.000000083 13 6 0.000000210 -0.000000063 -0.000000217 14 6 0.000000760 -0.000001339 -0.000000905 15 6 0.000002311 -0.000001036 -0.000001030 16 6 0.000000408 -0.000001712 -0.000001114 17 6 -0.000000390 -0.000002486 -0.000001655 18 6 0.000000135 -0.000001436 -0.000000820 19 6 0.000000147 0.000001424 0.000000911 20 6 0.000000029 -0.000000653 -0.000000384 21 6 -0.000000683 -0.000001010 -0.000000670 22 6 -0.000000444 -0.000000445 -0.000000175 23 6 -0.000000079 0.000000787 0.000000492 24 6 0.000000742 0.000001115 0.000000593 25 6 0.000000768 0.000000383 0.000000171 26 6 0.000000455 0.000000184 0.000000041 27 6 0.000001275 0.000001245 0.000000527 28 6 0.000001248 0.000001573 0.000000964 29 6 0.000001201 0.000000861 0.000000236 30 6 0.000000521 -0.000000257 -0.000000245 31 6 -0.000000046 -0.000000544 -0.000000226 32 1 -0.000002936 0.000003097 0.000002478 33 1 -0.000002228 0.000000685 0.000000926 34 1 0.000000597 0.000000334 0.000000360 35 1 0.000000323 -0.000001961 -0.000001350 36 1 -0.000000653 -0.000003154 -0.000001823 37 1 -0.000001310 -0.000001837 -0.000000950 38 1 -0.000001222 -0.000000642 -0.000000218 39 1 0.000001368 0.000001930 0.000001006 40 1 0.000001322 0.000000709 0.000000204 41 1 0.000001429 0.000001850 0.000000901 42 1 0.000001344 0.000001121 0.000000494 43 1 0.000000122 -0.000000834 -0.000000561 44 1 -0.000001862 -0.000001005 -0.000000422 45 1 -0.000001711 -0.000000564 -0.000000050 46 1 0.000002710 -0.000000442 -0.000000760 47 1 0.000002716 -0.000001980 -0.000001729 48 1 0.000002601 -0.000000982 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003154 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000058 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 97 DE= 1.09D-11 DEPred=-1.29D-11 R=-8.48D-01 Trust test=-8.48D-01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00299 0.00337 0.00473 0.00693 Eigenvalues --- 0.00876 0.00969 0.01504 0.01613 0.01657 Eigenvalues --- 0.01812 0.01905 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02313 0.02442 Eigenvalues --- 0.02493 0.02625 0.03065 0.03416 0.04687 Eigenvalues --- 0.04822 0.04905 0.05269 0.05520 0.05558 Eigenvalues --- 0.05637 0.06068 0.06316 0.06725 0.07253 Eigenvalues --- 0.07368 0.08474 0.08499 0.09365 0.12789 Eigenvalues --- 0.15130 0.15712 0.15819 0.15914 0.15989 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16039 0.16115 0.16170 0.17065 0.18578 Eigenvalues --- 0.19300 0.20684 0.21359 0.22013 0.22179 Eigenvalues --- 0.22692 0.22972 0.23421 0.23777 0.23984 Eigenvalues --- 0.24385 0.24729 0.24955 0.24983 0.25081 Eigenvalues --- 0.25225 0.25526 0.25824 0.25982 0.27757 Eigenvalues --- 0.27990 0.29396 0.29780 0.30283 0.30617 Eigenvalues --- 0.31897 0.33735 0.34393 0.34461 0.34590 Eigenvalues --- 0.34608 0.34857 0.34883 0.34984 0.35301 Eigenvalues --- 0.35366 0.35390 0.35420 0.35430 0.35457 Eigenvalues --- 0.35660 0.35921 0.36058 0.36737 0.37182 Eigenvalues --- 0.41008 0.41441 0.42190 0.42305 0.42926 Eigenvalues --- 0.43187 0.43759 0.45379 0.46322 0.46599 Eigenvalues --- 0.46816 0.47026 0.47247 0.47359 0.47815 Eigenvalues --- 0.48243 0.48354 0.49528 0.51735 0.52306 Eigenvalues --- 0.53397 0.54228 0.54980 0.56166 0.59548 Eigenvalues --- 0.63903 0.67557 1.25942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.54850184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34805541D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.435038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706576 2 9 0 -2.013902 10.796819 2.824170 3 9 0 2.464225 9.475804 0.054686 4 8 0 1.049265 8.394190 4.507855 5 7 0 1.082880 11.160501 5.095209 6 7 0 2.109129 10.876172 5.923567 7 7 0 2.699878 12.491263 4.453080 8 7 0 -0.529462 7.361480 6.476717 9 7 0 3.814890 4.263591 11.912351 10 6 0 3.051018 11.701033 5.500385 11 6 0 1.453048 12.115843 4.224255 12 6 0 -0.144420 10.404213 5.144752 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387619 8.322158 4.372803 15 6 0 -1.376693 7.099890 3.447590 16 6 0 -1.519711 7.874378 5.800286 17 6 0 -2.201389 7.296838 8.062146 18 6 0 -0.888186 7.035689 7.764751 19 6 0 3.015957 4.735889 11.210894 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089874 6.417077 10.052484 22 6 0 0.857225 5.852493 10.892014 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251684 5.350559 8.964497 25 6 0 1.295000 5.914455 8.134171 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323248 2.033709 28 6 0 1.350988 9.800107 0.739063 29 6 0 0.394718 10.599316 0.128562 30 6 0 -0.748827 10.926074 0.851649 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024541 11.737381 5.970432 33 1 0 0.791158 12.502620 3.462586 34 1 0 0.849608 7.941600 5.352551 35 1 0 -2.242404 8.956944 4.125576 36 1 0 -2.739525 7.104587 8.979827 37 1 0 -0.985637 6.851696 10.484774 38 1 0 0.697455 5.832045 11.965098 39 1 0 3.163565 4.934054 8.548898 40 1 0 1.454361 5.936675 7.061477 41 1 0 1.972798 8.705786 2.481430 42 1 0 0.543997 10.955182 -0.885120 43 1 0 -1.529217 11.547650 0.425440 44 1 0 -0.975086 11.056993 4.874438 45 1 0 -0.276060 10.079112 6.177955 46 1 0 -0.498530 6.482906 3.651314 47 1 0 -2.273876 6.495020 3.601590 48 1 0 -1.346506 7.412868 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796115 0.000000 5 N 5.414363 3.857452 5.491192 2.828179 0.000000 6 N 5.918661 5.158676 6.044079 3.047587 1.349151 7 N 7.604248 5.267277 5.338014 4.417412 2.190419 8 N 2.553787 5.229361 7.394255 2.726772 4.352100 9 N 9.344814 12.619546 13.022891 8.918358 10.074953 10 C 7.199029 5.799408 5.911989 3.990907 2.080843 11 C 6.558806 3.964821 5.037618 3.754221 1.344717 12 C 4.052406 3.005695 5.794459 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744835 3.802890 5.648842 2.946972 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250790 17 C 1.714922 6.302492 9.520255 4.940032 5.875120 18 C 2.541726 6.310521 8.754308 4.025743 5.293924 19 C 8.184067 11.505281 12.133927 7.885542 9.078217 20 C 3.979944 7.583906 9.423987 4.683236 5.988818 21 C 4.700435 8.667904 10.762677 5.995792 6.960604 22 C 6.075047 9.888369 11.539433 6.874197 7.863131 23 C 6.759567 10.151873 11.111767 6.676144 7.916703 24 C 6.290301 9.249896 9.820771 5.529119 7.077635 25 C 4.973003 7.936147 8.906648 4.399959 6.066407 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626400 2.351194 2.647352 3.572525 28 C 7.602523 4.082106 1.346418 4.033787 4.571495 29 C 7.848566 3.620325 2.355970 4.946637 5.045401 30 C 6.926737 2.346904 3.614158 4.797022 4.627949 31 C 5.594077 1.355625 4.073139 3.684588 3.621763 32 H 7.994054 6.873603 6.522681 4.708326 3.122848 33 H 6.728612 3.344502 4.855363 4.247165 2.133505 34 H 4.076663 4.769138 5.747012 0.978883 3.237587 35 H 2.859032 2.265174 6.244495 3.361237 4.105286 36 H 2.451018 7.214653 10.599992 6.001378 6.793488 37 H 4.426877 8.677913 11.294876 6.499513 7.203608 38 H 6.776610 10.749745 12.579999 7.892961 8.702666 39 H 7.115643 9.692816 9.657546 5.724756 7.417942 40 H 4.911213 7.321518 7.914568 3.567137 5.593976 41 H 6.561619 4.514828 2.592975 2.248645 3.694512 42 H 8.887387 4.508521 2.599822 5.991507 6.008069 43 H 7.368711 2.559799 4.514153 5.767060 5.364669 44 H 4.108304 2.313099 6.128542 3.364951 2.072361 45 H 3.472938 3.844876 6.735545 2.717477 2.046572 46 H 4.221832 4.646544 5.538149 2.604292 5.144472 47 H 3.518557 4.379206 6.626855 3.933373 5.938470 48 H 4.646110 3.475038 4.927584 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390494 0.000000 9 N 9.083027 11.161477 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849485 0.000000 11 C 2.203381 1.322076 5.622091 11.240240 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342523 2.936185 9.932446 4.233658 14 C 4.599468 5.839136 2.466940 10.019125 5.691198 15 C 5.704535 6.833472 3.156238 10.327115 6.707392 16 C 4.711098 6.398087 1.304307 8.879927 5.968650 17 C 5.997142 8.001864 2.305017 7.760174 7.317604 18 C 5.207990 7.321520 1.376173 6.856095 6.512305 19 C 8.153602 10.291442 6.471178 1.163359 9.006907 20 C 5.575680 7.805395 2.454857 5.389448 6.798412 21 C 6.462747 8.719620 3.724412 4.831542 7.648987 22 C 7.175659 9.430191 4.867729 3.509057 8.251534 23 C 7.107255 9.311227 5.075044 2.592278 8.082062 24 C 6.308722 8.458334 4.238823 3.509268 7.277879 25 C 5.492560 7.666715 2.858269 4.832168 6.595825 26 C 3.956525 4.229984 4.394268 11.252933 4.540608 27 C 4.285082 4.257639 5.156894 11.401962 4.591664 28 C 5.348998 4.780769 6.511810 12.710870 5.401279 29 C 6.049623 5.253064 7.185872 13.809297 6.093126 30 C 5.821921 5.226250 6.663021 13.695085 6.053935 31 C 4.845262 4.734382 5.331327 12.482712 5.328028 32 H 2.100639 2.150681 6.335913 9.550283 1.081672 33 H 3.230915 2.150446 6.104126 12.182902 3.146765 34 H 3.244097 4.993193 1.871396 8.084035 4.359059 35 H 5.084491 6.084803 3.317761 10.924846 6.118859 36 H 6.861124 8.893527 3.349020 7.722132 8.170937 37 H 6.824850 9.042625 4.066017 5.637493 8.040819 38 H 7.996008 10.236469 5.828107 3.490162 9.043052 39 H 6.581258 8.608259 4.881063 3.490926 7.422809 40 H 5.110987 7.163635 2.511487 5.648211 6.181759 41 H 4.071544 4.329652 4.902120 10.586249 4.387272 42 H 6.986709 5.958502 8.262183 14.807141 6.900444 43 H 6.627054 5.915871 7.425731 14.613902 6.837919 44 H 3.262783 3.967371 4.052493 10.891575 4.125059 45 H 2.527675 4.201174 2.745724 9.134521 3.762867 46 H 5.591405 6.853685 2.959012 9.579963 6.576260 47 H 6.617915 7.836976 3.472763 10.541399 7.685212 48 H 6.028814 6.809967 4.157433 11.270749 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732661 4.781256 3.914684 4.691805 18 C 6.620004 4.331805 4.226513 3.661932 4.345186 19 C 10.282000 8.883465 8.850534 8.888886 9.227825 20 C 7.321856 5.299507 5.225499 4.916064 5.463555 21 C 8.296071 6.323453 6.462045 6.129622 6.763636 22 C 9.167528 7.399491 7.522731 7.323844 7.871838 23 C 9.170495 7.597957 7.554991 7.514543 7.902718 24 C 8.299204 6.772827 6.532834 6.569519 6.830925 25 C 7.332779 5.582695 5.284215 5.209739 5.523336 26 C 3.187052 2.502833 1.520207 2.534758 3.001356 27 C 3.557967 3.558815 2.529397 3.631769 3.688099 28 C 4.185644 4.691619 3.804263 4.784179 4.697609 29 C 4.493842 5.048851 4.347037 5.135732 5.138076 30 C 4.199795 4.366736 3.844403 4.425716 4.666135 31 C 3.551194 3.092112 2.557070 3.118737 3.625007 32 H 3.131285 4.454136 5.157495 6.596033 7.552774 33 H 1.080664 2.847508 3.526882 4.801232 5.821452 34 H 4.365948 2.663782 1.921354 2.471825 3.048568 35 H 4.862587 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685939 5.840073 4.953262 5.697630 37 H 8.535369 6.468682 6.753615 6.299209 7.052409 38 H 9.998885 8.254126 8.482632 8.257794 8.857622 39 H 8.556080 7.242486 6.880339 7.045019 7.164365 40 H 6.799408 5.117503 4.578756 4.582178 4.735833 41 H 3.864721 3.802704 2.723001 3.875160 3.838158 42 H 5.317821 6.094001 5.431359 6.189484 6.109395 43 H 4.862894 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810896 4.225618 45 H 3.309838 1.091113 2.181691 2.753366 4.188323 46 H 5.988898 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403210 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418635 7.308208 28 C 6.129056 8.515473 7.875036 11.750646 8.692783 29 C 6.577140 8.977075 8.523887 12.808932 9.494789 30 C 5.864821 8.201985 7.933820 12.641438 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759473 7.928171 7.032808 8.803441 7.107658 33 H 5.676758 7.563826 7.156547 11.194111 8.009236 34 H 2.412189 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611653 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646335 6.839396 42 H 7.644927 10.048591 9.603845 13.824028 10.567393 43 H 6.510145 8.765870 8.639108 13.541960 9.826086 44 H 3.358995 5.079770 4.953014 9.799768 6.063342 45 H 2.559327 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797671 4.168664 8.517683 5.050024 47 H 2.702898 4.532628 4.420901 9.432835 5.596719 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949004 7.849220 6.649390 27 C 8.626735 9.520290 9.268236 8.057036 6.988834 28 C 10.013031 10.904581 10.627079 9.395078 8.353985 29 C 10.780082 11.772771 11.621964 10.443731 9.319238 30 C 10.267456 11.363519 11.376711 10.291148 9.073516 31 C 8.911918 10.034642 10.110672 9.076485 7.823903 32 H 7.867477 8.299746 8.023397 7.273166 6.785178 33 H 9.013147 9.971207 10.031266 9.140905 8.092063 34 H 5.029529 5.920310 5.767780 4.661058 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151326 36 H 2.940053 4.261550 5.278871 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951184 8.567422 7.305167 6.340695 42 H 11.858642 12.838864 12.658545 11.460495 10.359564 43 H 11.003384 12.152328 12.248317 11.207793 9.956587 44 H 7.008893 8.164276 8.484997 7.726837 6.498065 45 H 5.334524 6.432029 6.740162 6.042642 4.862035 46 H 6.414539 7.393458 7.255440 6.088990 4.861676 47 H 6.811019 7.960333 8.092214 7.109940 5.798122 48 H 7.817978 8.910325 8.888739 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506530 5.411246 6.186125 6.971245 7.045935 33 H 3.029892 3.510055 3.877443 3.859462 3.416730 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102054 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272315 9.073220 10.446618 11.099601 10.462014 38 H 9.975138 10.539332 11.924618 12.764095 12.310550 39 H 8.075059 8.096469 9.378562 10.519684 10.509936 40 H 5.840172 6.067127 7.410109 8.421898 8.264993 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960762 4.031273 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330017 3.685459 4.785995 5.491129 5.257615 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207651 3.966909 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986977 4.937438 0.000000 35 H 2.822264 7.099925 4.713160 3.478064 0.000000 36 H 7.829447 8.733375 8.487900 5.171034 5.219398 37 H 9.082571 8.327730 9.187005 5.558392 6.815492 38 H 10.966874 9.048676 10.807316 6.942561 8.936771 39 H 9.374150 7.326324 9.422424 4.961488 8.060640 40 H 7.073699 6.437733 7.516881 2.702939 5.604249 41 H 3.371253 5.057010 4.095716 3.176298 4.531470 42 H 3.392062 7.728171 4.621494 6.934236 6.071578 43 H 2.137780 7.850296 3.939589 6.552772 4.572898 44 H 2.797608 5.163372 2.683800 3.641946 2.564585 45 H 4.096522 4.613902 3.792832 2.552915 3.055819 46 H 4.260040 7.310677 6.159211 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517264 48 H 3.079506 7.764836 5.621639 3.716988 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304235 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242792 5.377135 42 H 11.087190 12.184124 13.834674 11.494208 9.442594 43 H 9.715101 11.114749 13.068662 11.478345 9.188132 44 H 5.965650 7.011455 8.965208 8.253512 6.074785 45 H 4.771473 5.428481 7.244056 6.627519 4.575451 46 H 5.813914 6.860718 8.424548 6.308423 3.967539 47 H 5.432664 7.011775 8.900372 7.515200 5.116866 48 H 6.732063 8.111575 9.907311 8.017842 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510142 0.000000 45 H 4.539568 7.164288 6.067819 1.773146 0.000000 46 H 3.523817 6.455025 6.092636 4.758719 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845064 48 H 3.563136 5.188304 4.586000 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574463597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030390649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000019 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2360 1386. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2836 2429. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000257 -0.000003003 -0.000001846 2 9 -0.000000513 -0.000001589 -0.000000945 3 9 0.000002139 0.000002593 0.000001277 4 8 0.000000678 0.000000733 0.000000405 5 7 -0.000002101 0.000000621 0.000000925 6 7 -0.000002327 0.000001527 0.000001260 7 7 -0.000002675 0.000002223 0.000001875 8 7 0.000000381 -0.000000824 -0.000000745 9 7 0.000000177 0.000001970 0.000001287 10 6 -0.000002760 0.000002289 0.000001909 11 6 -0.000002399 0.000000998 0.000001143 12 6 -0.000001352 -0.000000285 0.000000016 13 6 -0.000000021 -0.000000169 -0.000000128 14 6 0.000000814 -0.000001219 -0.000000986 15 6 0.000002252 -0.000001194 -0.000001160 16 6 0.000000474 -0.000001724 -0.000001047 17 6 -0.000000365 -0.000002555 -0.000001538 18 6 0.000000017 -0.000001382 -0.000000868 19 6 -0.000000143 0.000001591 0.000000669 20 6 0.000000025 -0.000000649 -0.000000510 21 6 -0.000000678 -0.000001097 -0.000000423 22 6 -0.000000591 -0.000000408 -0.000000165 23 6 0.000000256 0.000000626 0.000000501 24 6 0.000000787 0.000001115 0.000000753 25 6 0.000000840 0.000000432 0.000000132 26 6 0.000000536 0.000000136 0.000000004 27 6 0.000001135 0.000001224 0.000000649 28 6 0.000001434 0.000001596 0.000000705 29 6 0.000001128 0.000000833 0.000000334 30 6 0.000000413 -0.000000242 -0.000000169 31 6 0.000000182 -0.000000537 -0.000000438 32 1 -0.000003013 0.000003067 0.000002468 33 1 -0.000002315 0.000000720 0.000000792 34 1 0.000000565 0.000000479 0.000000160 35 1 0.000000365 -0.000001998 -0.000001314 36 1 -0.000000734 -0.000003122 -0.000001878 37 1 -0.000001308 -0.000001895 -0.000000954 38 1 -0.000001257 -0.000000665 -0.000000229 39 1 0.000001365 0.000001988 0.000000979 40 1 0.000001349 0.000000725 0.000000223 41 1 0.000001463 0.000001829 0.000000914 42 1 0.000001362 0.000001117 0.000000470 43 1 0.000000155 -0.000000838 -0.000000557 44 1 -0.000001838 -0.000001033 -0.000000287 45 1 -0.000001699 -0.000000651 -0.000000139 46 1 0.000002721 -0.000000437 -0.000000748 47 1 0.000002738 -0.000001936 -0.000001707 48 1 0.000002597 -0.000000981 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003122 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000047 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 98 DE= 4.09D-12 DEPred=-1.44D-11 R=-2.85D-01 Trust test=-2.85D-01 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00208 0.00277 0.00319 0.00433 0.00807 Eigenvalues --- 0.00868 0.00970 0.01502 0.01614 0.01657 Eigenvalues --- 0.01812 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02234 Eigenvalues --- 0.02238 0.02243 0.02291 0.02316 0.02446 Eigenvalues --- 0.02492 0.02597 0.03067 0.03416 0.04684 Eigenvalues --- 0.04818 0.04902 0.05274 0.05535 0.05571 Eigenvalues --- 0.05637 0.06080 0.06281 0.06752 0.07328 Eigenvalues --- 0.07397 0.08471 0.08511 0.09374 0.12810 Eigenvalues --- 0.15309 0.15744 0.15835 0.15922 0.15990 Eigenvalues --- 0.15998 0.16002 0.16005 0.16009 0.16022 Eigenvalues --- 0.16045 0.16109 0.16200 0.17153 0.18600 Eigenvalues --- 0.19387 0.20634 0.21440 0.22017 0.22132 Eigenvalues --- 0.22629 0.22976 0.23453 0.23759 0.24000 Eigenvalues --- 0.24374 0.24726 0.24953 0.24981 0.25081 Eigenvalues --- 0.25234 0.25522 0.25821 0.25987 0.27842 Eigenvalues --- 0.28074 0.29409 0.29790 0.30284 0.30642 Eigenvalues --- 0.31945 0.33733 0.34396 0.34460 0.34595 Eigenvalues --- 0.34600 0.34862 0.34890 0.34990 0.35304 Eigenvalues --- 0.35367 0.35390 0.35428 0.35433 0.35458 Eigenvalues --- 0.35661 0.35921 0.36075 0.36740 0.37176 Eigenvalues --- 0.40767 0.41438 0.42294 0.42354 0.42939 Eigenvalues --- 0.43155 0.43842 0.45379 0.46448 0.46648 Eigenvalues --- 0.46822 0.47104 0.47239 0.47444 0.47820 Eigenvalues --- 0.48255 0.48472 0.49535 0.51818 0.52390 Eigenvalues --- 0.53492 0.54247 0.54885 0.56157 0.59551 Eigenvalues --- 0.64130 0.67633 1.25897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.84805649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08295534D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90260 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91041 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10718 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.445424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995389 7.984549 6.706571 2 9 0 -2.013901 10.796839 2.824175 3 9 0 2.464192 9.475773 0.054662 4 8 0 1.049260 8.394196 4.507849 5 7 0 1.082896 11.160490 5.095216 6 7 0 2.109119 10.876166 5.923606 7 7 0 2.699929 12.491214 4.453097 8 7 0 -0.529461 7.361493 6.476718 9 7 0 3.814901 4.263622 11.912357 10 6 0 3.051031 11.701003 5.500428 11 6 0 1.453100 12.115807 4.224249 12 6 0 -0.144416 10.404221 5.144750 13 6 0 -0.083995 9.167706 4.205082 14 6 0 -1.387624 8.322169 4.372803 15 6 0 -1.376706 7.099901 3.447589 16 6 0 -1.519712 7.874386 5.800286 17 6 0 -2.201394 7.296824 8.062139 18 6 0 -0.888187 7.035689 7.764748 19 6 0 3.015966 4.735915 11.210897 20 6 0 0.111702 6.450427 8.664227 21 6 0 -0.089899 6.417030 10.052478 22 6 0 0.857202 5.852452 10.892009 23 6 0 2.034414 5.315577 10.349296 24 6 0 2.251719 5.350630 8.964504 25 6 0 1.295032 5.914519 8.134177 26 6 0 0.063124 9.644430 2.769074 27 6 0 1.203928 9.323238 2.033696 28 6 0 1.350964 9.800090 0.739046 29 6 0 0.394696 10.599305 0.128550 30 6 0 -0.748840 10.926077 0.851644 31 6 0 -0.893635 10.448159 2.145098 32 1 0 4.024543 11.737347 5.970499 33 1 0 0.791235 12.502576 3.462554 34 1 0 0.849604 7.941610 5.352547 35 1 0 -2.242408 8.956957 4.125581 36 1 0 -2.739534 7.104564 8.979817 37 1 0 -0.985687 6.851600 10.484764 38 1 0 0.697411 5.831962 11.965089 39 1 0 3.163623 4.934173 8.548910 40 1 0 1.454414 5.936777 7.061488 41 1 0 1.972778 8.705770 2.481414 42 1 0 0.543971 10.955166 -0.885135 43 1 0 -1.529227 11.547658 0.425439 44 1 0 -0.975073 11.057011 4.874435 45 1 0 -0.276063 10.079117 6.177950 46 1 0 -0.498543 6.482915 3.651307 47 1 0 -2.273890 6.495033 3.601595 48 1 0 -1.346526 7.412880 2.400682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893393 0.000000 3 F 8.733766 5.428512 0.000000 4 O 4.621837 4.241510 4.796115 0.000000 5 N 5.414376 3.857463 5.491215 2.828165 0.000000 6 N 5.918655 5.158689 6.044145 3.047596 1.349150 7 N 7.604263 5.267304 5.338042 4.417382 2.190420 8 N 2.553787 5.229363 7.394251 2.726771 4.352083 9 N 9.344814 12.619545 13.022898 8.918360 10.074922 10 C 7.199028 5.799430 5.912056 3.990899 2.080843 11 C 6.558831 3.964843 5.037613 3.754185 1.344717 12 C 4.052424 3.005693 5.794467 2.422954 1.442461 13 C 4.016655 2.878457 4.879975 1.405081 2.474906 14 C 2.854009 2.985710 5.900309 2.441686 3.831634 15 C 3.744824 3.802896 5.648825 2.946975 5.025207 16 C 1.735255 4.200262 7.172736 2.922365 4.250786 17 C 1.714922 6.302502 9.520253 4.940036 5.875127 18 C 2.541727 6.310527 8.754307 4.025746 5.293917 19 C 8.184068 11.505280 12.133932 7.885544 9.078187 20 C 3.979944 7.583910 9.423987 4.683239 5.988802 21 C 4.700434 8.667923 10.762696 5.995814 6.960626 22 C 6.075046 9.888384 11.539453 6.874216 7.863143 23 C 6.759569 10.151874 11.111771 6.676146 7.916676 24 C 6.290304 9.249884 9.820756 5.529102 7.077571 25 C 4.973006 7.936134 8.906629 4.399939 6.066342 26 C 5.254863 2.375945 3.627894 2.357730 2.957923 27 C 6.423559 3.626400 2.351194 2.647352 3.572541 28 C 7.602522 4.082107 1.346417 4.033788 4.571517 29 C 7.848566 3.620325 2.355971 4.946637 5.045425 30 C 6.926741 2.346905 3.614158 4.797022 4.627970 31 C 5.594084 1.355626 4.073139 3.684589 3.621779 32 H 7.994044 6.873625 6.522771 4.708324 3.122847 33 H 6.728649 3.344526 4.855312 4.247117 2.133505 34 H 4.076665 4.769136 5.747012 0.978883 3.237566 35 H 2.859033 2.265180 6.244489 3.361236 4.105289 36 H 2.451016 7.214663 10.599990 6.001384 6.793499 37 H 4.426874 8.677947 11.294910 6.499548 7.203666 38 H 6.776607 10.749769 12.580030 7.892989 8.702699 39 H 7.115647 9.692792 9.657515 5.724724 7.417848 40 H 4.911220 7.321491 7.914528 3.567089 5.593874 41 H 6.561616 4.514828 2.592975 2.248645 3.694523 42 H 8.887386 4.508521 2.599822 5.991508 6.008095 43 H 7.368718 2.559799 4.514153 5.767061 5.364690 44 H 4.108335 2.313098 6.128546 3.364951 2.072363 45 H 3.472951 3.844869 6.735554 2.717477 2.046570 46 H 4.221822 4.646547 5.538128 2.604295 5.144466 47 H 3.518536 4.379213 6.626837 3.933375 5.938468 48 H 4.646099 3.475042 4.927567 3.338102 5.216051 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429556 6.390465 0.000000 9 N 9.082982 11.161406 7.616854 0.000000 10 C 1.321603 1.358164 5.710028 9.849414 0.000000 11 C 2.203381 1.322076 5.622070 11.240192 2.086644 12 C 2.430591 3.595028 3.343739 9.959099 3.466848 13 C 3.268319 4.342516 2.936184 9.932448 4.233663 14 C 4.599468 5.839133 2.466941 10.019129 5.691196 15 C 5.704544 6.833466 3.156244 10.327128 6.707395 16 C 4.711084 6.398078 1.304307 8.879928 5.968636 17 C 5.997128 8.001865 2.305017 7.760174 7.317590 18 C 5.207966 7.321500 1.376174 6.856096 6.512276 19 C 8.153557 10.291375 6.471180 1.163359 9.006838 20 C 5.575647 7.805360 2.454857 5.389449 6.798369 21 C 6.462752 8.719629 3.724418 4.831540 7.648985 22 C 7.175654 9.430185 4.867734 3.509056 8.251519 23 C 7.107212 9.311168 5.075046 2.592278 8.081999 24 C 6.308640 8.458228 4.238822 3.509268 7.277771 25 C 5.492477 7.666617 2.858265 4.832168 6.595723 26 C 3.956557 4.229994 4.394267 11.252935 4.540636 27 C 4.285132 4.257651 5.156891 11.401967 4.591709 28 C 5.349057 4.780798 6.511808 12.710875 5.401339 29 C 6.049676 5.253106 7.185870 13.809301 6.093187 30 C 5.821961 5.226291 6.663021 13.695087 6.053984 31 C 4.845291 4.734409 5.331328 12.482714 5.328062 32 H 2.100638 2.150681 6.335876 9.550193 1.081672 33 H 3.230914 2.150446 6.104110 12.182860 3.146765 34 H 3.244087 4.993156 1.871395 8.084039 4.359035 35 H 5.084491 6.084812 3.317761 10.924847 6.118864 36 H 6.861111 8.893534 3.349021 7.722135 8.170926 37 H 6.824889 9.042678 4.066026 5.637490 8.040858 38 H 7.996026 10.236491 5.828112 3.490160 9.043064 39 H 6.581146 8.608111 4.881059 3.490928 7.422662 40 H 5.110868 7.163494 2.511480 5.648211 6.181617 41 H 4.071596 4.329650 4.902116 10.586255 4.387311 42 H 6.986766 5.958551 8.262180 14.807146 6.900511 43 H 6.627089 5.915918 7.425732 14.613904 6.837967 44 H 3.262776 3.967380 4.052498 10.891572 4.125058 45 H 2.527661 4.201173 2.745716 9.134517 3.762858 46 H 5.591413 6.853666 2.959020 9.579980 6.576258 47 H 6.617917 7.836971 3.472768 10.541411 7.685211 48 H 6.028833 6.809969 4.157439 11.270763 6.880038 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.324804 1.554218 0.000000 14 C 4.741673 2.544878 1.562854 0.000000 15 C 5.811223 3.913748 2.553569 1.532997 0.000000 16 C 5.413978 2.953173 2.505721 1.501887 2.481021 17 C 7.162913 4.732677 4.781262 3.914684 4.691798 18 C 6.619997 4.331812 4.226517 3.661934 4.345186 19 C 10.281956 8.883459 8.850535 8.888889 9.227836 20 C 7.321836 5.299509 5.225502 4.916066 5.463560 21 C 8.296093 6.323485 6.462066 6.129629 6.763635 22 C 9.167537 7.399515 7.522749 7.323850 7.871840 23 C 9.170456 7.597954 7.554993 7.514546 7.902729 24 C 8.299122 6.772796 6.532819 6.569519 6.830942 25 C 7.332701 5.582662 5.284197 5.209737 5.523353 26 C 3.187047 2.502836 1.520207 2.534757 3.001353 27 C 3.557956 3.558821 2.529398 3.631763 3.688088 28 C 4.185644 4.691627 3.804264 4.784173 4.697596 29 C 4.493856 5.048857 4.347037 5.135728 5.138065 30 C 4.199816 4.366740 3.844403 4.425714 4.666130 31 C 3.551208 3.092114 2.557070 3.118738 3.625006 32 H 3.131285 4.454134 5.157503 6.596031 7.552780 33 H 1.080664 2.847511 3.526858 4.801227 5.821433 34 H 4.365911 2.663777 1.921352 2.471824 3.048573 35 H 4.862596 2.744968 2.170134 1.093037 2.158187 36 H 8.081223 5.685957 5.840080 4.953261 5.697620 37 H 8.535432 6.468740 6.753651 6.299221 7.052403 38 H 9.998919 8.254166 8.482658 8.257802 8.857621 39 H 8.555960 7.242434 6.880310 7.045015 7.164387 40 H 6.799289 5.117440 4.578718 4.582172 4.735859 41 H 3.864698 3.802710 2.723001 3.875153 3.838145 42 H 5.317839 6.094008 5.431360 6.189479 6.109383 43 H 4.862923 5.049460 4.694526 5.099561 5.379516 44 H 2.727602 1.090503 2.193519 2.810906 4.225627 45 H 3.309842 1.091112 2.181689 2.753360 4.188320 46 H 5.988876 4.210987 2.772475 2.166535 1.092402 47 H 6.772831 4.711447 3.507565 2.172246 1.092942 48 H 5.768953 4.233567 2.815894 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590449 2.535608 1.466755 4.226090 0.000000 21 C 4.716926 3.032144 2.500742 3.716784 1.403211 22 C 5.971899 4.410145 3.771762 2.451246 2.424120 23 C 6.314492 5.205622 4.263833 1.428919 2.797171 24 C 5.532206 4.942888 3.760032 2.451169 2.424746 25 C 4.148603 3.760446 2.481923 3.717113 1.403004 26 C 3.850542 6.217382 5.715530 10.201822 6.704986 27 C 4.868736 7.214201 6.515733 10.418639 7.308210 28 C 6.129052 8.515474 7.875037 11.750650 8.692785 29 C 6.577138 8.977077 8.523888 12.808935 9.494790 30 C 5.864821 8.201990 7.933823 12.641440 9.044801 31 C 4.514054 6.830265 6.574606 11.406288 7.713079 32 H 6.759454 7.928147 7.032769 8.803355 7.107603 33 H 5.676761 7.563852 7.156548 11.194073 8.009224 34 H 2.412188 4.131129 3.107945 7.020674 3.706123 35 H 2.121058 4.272495 4.332289 9.781074 5.694193 36 H 3.491418 1.081060 2.215541 6.611657 2.942285 37 H 4.824480 2.746867 2.727981 4.584389 2.163229 38 H 6.862355 5.077589 4.648219 2.673167 3.408995 39 H 6.175226 5.882387 4.631246 2.673441 3.409773 40 H 3.767012 4.026905 2.681410 4.593268 2.153018 41 H 4.889132 7.110088 6.236018 9.646340 6.839397 42 H 7.644924 10.048593 9.603846 13.824031 10.567395 43 H 6.510147 8.765877 8.639112 13.541962 9.826089 44 H 3.359008 5.079796 4.953028 9.799765 6.063350 45 H 2.559323 3.872754 3.486414 8.044739 4.415804 46 H 2.756282 4.797665 4.168666 8.517699 5.050031 47 H 2.702895 4.532613 4.420896 9.432844 5.596720 48 H 3.435155 5.726811 5.396809 10.189080 6.502671 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967905 8.999540 8.949007 7.849205 6.649374 27 C 8.626755 9.520309 9.268240 8.057021 6.988815 28 C 10.013052 10.904600 10.627082 9.395064 8.353967 29 C 10.780103 11.772789 11.621967 10.443716 9.319222 30 C 10.267476 11.363537 11.376714 10.291135 9.073501 31 C 8.911938 10.034659 10.110674 9.076472 7.823888 32 H 7.867463 8.299717 8.023317 7.273041 6.785062 33 H 9.013177 9.971223 10.031235 9.140831 8.091994 34 H 5.029549 5.920327 5.767784 4.661044 3.470587 35 H 6.797988 8.064123 8.383644 7.524490 6.151322 36 H 2.940046 4.261546 5.278876 5.290475 4.290576 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395876 2.144932 1.084694 41 H 8.173983 8.951204 8.567426 7.305151 6.340675 42 H 11.858662 12.838883 12.658548 11.460481 10.359547 43 H 11.003404 12.152345 12.248319 11.207780 9.956573 44 H 7.008929 8.164304 8.484998 7.726812 6.498040 45 H 5.334558 6.432055 6.740159 6.042611 4.862000 46 H 6.414540 7.393463 7.255454 6.089013 4.861699 47 H 6.811005 7.960325 8.092223 7.109964 5.798146 48 H 7.817980 8.910329 8.888751 7.764277 6.488133 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387490 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506566 5.411304 6.186202 6.971320 7.045993 33 H 3.029861 3.510005 3.877399 3.859438 3.416728 34 H 3.192566 3.612370 4.998971 5.878812 5.632068 35 H 2.761921 4.048132 5.009174 5.062399 4.102053 36 H 7.271804 8.289873 9.586884 10.019058 9.199675 37 H 8.272350 9.073255 10.446653 11.099636 10.462049 38 H 9.975165 10.539361 11.924648 12.764123 12.310577 39 H 8.075031 8.096438 9.378532 10.519655 10.509909 40 H 5.840136 6.067087 7.410071 8.421864 8.264962 41 H 2.147234 1.082981 2.149426 3.407607 3.872095 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383467 2.165409 1.084904 44 H 2.739668 3.977915 4.908334 4.960765 4.031274 45 H 3.453178 4.465038 5.683903 6.108662 5.413908 46 H 3.330012 3.685445 4.785979 5.491116 5.257608 47 H 4.009167 4.748922 5.679538 6.002369 5.433429 48 H 2.665078 3.207641 3.966896 4.283427 3.885782 31 32 33 34 35 31 C 0.000000 32 H 6.362717 0.000000 33 H 2.965654 4.162889 0.000000 34 H 4.428250 4.986955 4.937397 0.000000 35 H 2.822266 7.099928 4.713173 3.478062 0.000000 36 H 7.829453 8.733351 8.487935 5.171039 5.219396 37 H 9.082606 8.327756 9.187078 5.558423 6.815503 38 H 10.966901 9.048674 10.807358 6.942585 8.936779 39 H 9.374123 7.326157 9.422312 4.961462 8.060633 40 H 7.073668 6.437580 7.516770 2.702892 5.604242 41 H 3.371253 5.057066 4.095658 3.176298 4.531465 42 H 3.392062 7.728255 4.621474 6.934235 6.071575 43 H 2.137781 7.850353 3.939604 6.552772 4.572900 44 H 2.797608 5.163369 2.683823 3.641944 2.564595 45 H 4.096521 4.613889 3.792842 2.552911 3.055810 46 H 4.260037 7.310678 6.159177 2.615246 3.063802 47 H 4.433248 8.530171 6.745731 3.861947 2.517265 48 H 3.079505 7.764856 5.621618 3.716994 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324831 0.000000 38 H 4.726940 2.462487 0.000000 39 H 6.304248 4.963953 4.307959 0.000000 40 H 4.757407 4.302304 4.962796 2.477708 0.000000 41 H 8.185291 8.731786 9.991268 7.242760 5.377090 42 H 11.087191 12.184159 13.834704 11.494179 9.442560 43 H 9.715107 11.114784 13.068689 11.478319 9.188103 44 H 5.965678 7.011518 8.965250 8.253467 6.074735 45 H 4.771490 5.428543 7.244098 6.627469 4.575387 46 H 5.813906 6.860712 8.424548 6.308453 3.967574 47 H 5.432644 7.011749 8.900355 7.515235 5.116909 48 H 6.732053 8.111573 9.907313 8.017863 5.634470 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465950 5.957392 4.510143 0.000000 45 H 4.539576 7.164293 6.067818 1.773145 0.000000 46 H 3.523800 6.455011 6.092631 4.758726 4.400692 47 H 4.916946 6.925595 6.014275 4.911078 4.845057 48 H 3.563125 5.188291 4.585996 4.420082 4.745784 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326968 0.0737467 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572466552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028394090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000032 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3085. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2428 95. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000195 -0.000003073 -0.000001846 2 9 -0.000000311 -0.000001677 -0.000001004 3 9 0.000002328 0.000002586 0.000001142 4 8 0.000000699 0.000000758 -0.000000003 5 7 -0.000002301 0.000001205 0.000000545 6 7 -0.000001741 0.000001349 0.000001355 7 7 -0.000002960 0.000002085 0.000001733 8 7 0.000000161 -0.000000808 -0.000000664 9 7 -0.000000014 0.000002083 0.000001097 10 6 -0.000002678 0.000002172 0.000002206 11 6 -0.000002528 0.000001044 0.000001310 12 6 -0.000001557 -0.000000784 -0.000000176 13 6 0.000000286 0.000000077 -0.000000280 14 6 0.000000743 -0.000001400 -0.000000843 15 6 0.000002336 -0.000000894 -0.000000899 16 6 0.000000418 -0.000001782 -0.000001191 17 6 -0.000000523 -0.000002403 -0.000001751 18 6 0.000000172 -0.000001497 -0.000000689 19 6 0.000000503 0.000001224 0.000001216 20 6 0.000000050 -0.000000667 -0.000000268 21 6 -0.000000771 -0.000000931 -0.000000856 22 6 -0.000000428 -0.000000453 -0.000000182 23 6 -0.000000251 0.000000859 0.000000517 24 6 0.000000733 0.000001135 0.000000420 25 6 0.000000716 0.000000387 0.000000137 26 6 0.000000413 0.000000175 0.000000113 27 6 0.000001413 0.000001236 0.000000430 28 6 0.000001024 0.000001597 0.000001174 29 6 0.000001272 0.000000868 0.000000168 30 6 0.000000628 -0.000000284 -0.000000290 31 6 -0.000000222 -0.000000495 -0.000000137 32 1 -0.000002970 0.000003118 0.000002438 33 1 -0.000002266 0.000000716 0.000000905 34 1 0.000000652 0.000000204 0.000000536 35 1 0.000000287 -0.000001932 -0.000001365 36 1 -0.000000569 -0.000003167 -0.000001817 37 1 -0.000001288 -0.000001825 -0.000000956 38 1 -0.000001209 -0.000000639 -0.000000177 39 1 0.000001389 0.000001901 0.000001020 40 1 0.000001304 0.000000715 0.000000191 41 1 0.000001418 0.000001850 0.000000904 42 1 0.000001325 0.000001119 0.000000525 43 1 0.000000101 -0.000000835 -0.000000557 44 1 -0.000001892 -0.000000960 -0.000000522 45 1 -0.000001710 -0.000000496 0.000000013 46 1 0.000002711 -0.000000451 -0.000000767 47 1 0.000002697 -0.000002023 -0.000001748 48 1 0.000002606 -0.000000984 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003167 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000099 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 99 DE= 6.00D-11 DEPred=-2.45D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00299 0.00333 0.00465 0.00689 Eigenvalues --- 0.00878 0.00971 0.01505 0.01617 0.01656 Eigenvalues --- 0.01812 0.01905 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02158 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02317 0.02441 Eigenvalues --- 0.02494 0.02633 0.03065 0.03417 0.04687 Eigenvalues --- 0.04827 0.04908 0.05268 0.05524 0.05556 Eigenvalues --- 0.05637 0.06068 0.06317 0.06709 0.07255 Eigenvalues --- 0.07368 0.08463 0.08509 0.09366 0.12785 Eigenvalues --- 0.14994 0.15717 0.15820 0.15910 0.15989 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16040 0.16118 0.16162 0.17011 0.18574 Eigenvalues --- 0.19308 0.20675 0.21348 0.22014 0.22178 Eigenvalues --- 0.22688 0.22980 0.23421 0.23771 0.23985 Eigenvalues --- 0.24390 0.24729 0.24956 0.24981 0.25084 Eigenvalues --- 0.25227 0.25535 0.25825 0.25979 0.27809 Eigenvalues --- 0.28020 0.29404 0.29800 0.30302 0.30631 Eigenvalues --- 0.31923 0.33765 0.34392 0.34460 0.34589 Eigenvalues --- 0.34607 0.34861 0.34884 0.34982 0.35303 Eigenvalues --- 0.35367 0.35389 0.35419 0.35431 0.35456 Eigenvalues --- 0.35660 0.35922 0.36066 0.36761 0.37179 Eigenvalues --- 0.40963 0.41451 0.42141 0.42307 0.42944 Eigenvalues --- 0.43064 0.43747 0.45379 0.46368 0.46598 Eigenvalues --- 0.46809 0.47016 0.47238 0.47352 0.47816 Eigenvalues --- 0.48253 0.48297 0.49540 0.51776 0.52270 Eigenvalues --- 0.53443 0.54204 0.55009 0.56175 0.59545 Eigenvalues --- 0.63884 0.67580 1.25904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.34802863D-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= 2.34408826D-03 Quartic linear search produced a step of -0.86426. Iteration 1 RMS(Cart)= 0.00003527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 -0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 -0.00000 0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 -0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 -0.00000 0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 0.00000 2.72586 R10 2.49747 -0.00000 -0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 0.00000 2.56656 R12 2.49836 -0.00000 -0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 -0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 -0.00000 0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 -0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 -0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 -0.00000 0.00000 2.95337 R22 2.87277 -0.00000 -0.00000 0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 -0.00000 0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 -0.00000 0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R26 2.06434 0.00000 -0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 -0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 0.00000 2.70027 R33 2.65168 -0.00000 -0.00000 0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 -0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 0.00000 2.05116 R37 2.65141 -0.00000 -0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 0.00000 2.64973 R40 2.62030 -0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 0.00000 2.63573 R44 2.63934 -0.00000 -0.00000 0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 -0.00000 0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 -0.00000 -0.00000 -0.00000 1.56444 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.754258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706578 2 9 0 -2.013898 10.796824 2.824171 3 9 0 2.464224 9.475794 0.054687 4 8 0 1.049265 8.394191 4.507858 5 7 0 1.082882 11.160507 5.095204 6 7 0 2.109137 10.876177 5.923554 7 7 0 2.699876 12.491269 4.453064 8 7 0 -0.529462 7.361483 6.476721 9 7 0 3.814888 4.263586 11.912352 10 6 0 3.051023 11.701038 5.500366 11 6 0 1.453044 12.115849 4.224247 12 6 0 -0.144417 10.404217 5.144754 13 6 0 -0.083990 9.167701 4.205089 14 6 0 -1.387619 8.322163 4.372807 15 6 0 -1.376695 7.099894 3.447594 16 6 0 -1.519711 7.874382 5.800290 17 6 0 -2.201392 7.296834 8.062147 18 6 0 -0.888187 7.035687 7.764753 19 6 0 3.015955 4.735885 11.210895 20 6 0 0.111698 6.450419 8.664230 21 6 0 -0.089884 6.417058 10.052485 22 6 0 0.857215 5.852472 10.892014 23 6 0 2.034404 5.315554 10.349296 24 6 0 2.251690 5.350573 8.964500 25 6 0 1.295007 5.914469 8.134175 26 6 0 0.063133 9.644426 2.769082 27 6 0 1.203946 9.323244 2.033711 28 6 0 1.350988 9.800100 0.739063 29 6 0 0.394719 10.599310 0.128562 30 6 0 -0.748824 10.926072 0.851649 31 6 0 -0.893626 10.448150 2.145101 32 1 0 4.024550 11.737387 5.970406 33 1 0 0.791149 12.502627 3.462583 34 1 0 0.849608 7.941603 5.352555 35 1 0 -2.242403 8.956950 4.125581 36 1 0 -2.739530 7.104580 8.979827 37 1 0 -0.985653 6.851662 10.484774 38 1 0 0.697439 5.832010 11.965097 39 1 0 3.163578 4.934082 8.548902 40 1 0 1.454374 5.936702 7.061482 41 1 0 1.972797 8.705781 2.481433 42 1 0 0.543999 10.955174 -0.885121 43 1 0 -1.529213 11.547649 0.425440 44 1 0 -0.975085 11.056995 4.874442 45 1 0 -0.276051 10.079117 6.177957 46 1 0 -0.498533 6.482910 3.651317 47 1 0 -2.273879 6.495025 3.601596 48 1 0 -1.346510 7.412872 2.400688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414372 3.857448 5.491191 2.828181 0.000000 6 N 5.918675 5.158672 6.044069 3.047586 1.349151 7 N 7.604257 5.267267 5.338009 4.417416 2.190420 8 N 2.553787 5.229363 7.394254 2.726772 4.352106 9 N 9.344814 12.619548 13.022889 8.918358 10.074964 10 C 7.199041 5.799401 5.911976 3.990908 2.080843 11 C 6.558813 3.964812 5.037620 3.754226 1.344717 12 C 4.052413 3.005696 5.794459 2.422956 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474908 14 C 2.854010 2.985707 5.900315 2.441686 3.831635 15 C 3.744832 3.802890 5.648839 2.946973 5.025208 16 C 1.735255 4.200259 7.172741 2.922365 4.250795 17 C 1.714922 6.302498 9.520255 4.940033 5.875132 18 C 2.541726 6.310525 8.754308 4.025745 5.293935 19 C 8.184067 11.505283 12.133924 7.885542 9.078227 20 C 3.979944 7.583910 9.423986 4.683237 5.988829 21 C 4.700435 8.667913 10.762681 5.995799 6.960627 22 C 6.075047 9.888377 11.539437 6.874203 7.863153 23 C 6.759568 10.151876 11.111765 6.676145 7.916714 24 C 6.290302 9.249894 9.820763 5.529114 7.077634 25 C 4.973004 7.936144 8.906640 4.399953 6.066404 26 C 5.254861 2.375945 3.627894 2.357729 2.957910 27 C 6.423561 3.626400 2.351194 2.647351 3.572524 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848568 3.620325 2.355971 4.946636 5.045398 30 C 6.926740 2.346904 3.614158 4.797021 4.627944 31 C 5.594080 1.355625 4.073139 3.684588 3.621759 32 H 7.994068 6.873595 6.522664 4.708325 3.122847 33 H 6.728615 3.344492 4.855374 4.247172 2.133505 34 H 4.076664 4.769138 5.747011 0.978883 3.237591 35 H 2.859033 2.265175 6.244495 3.361237 4.105284 36 H 2.451017 7.214659 10.599992 6.001380 6.793502 37 H 4.426877 8.677928 11.294886 6.499524 7.203642 38 H 6.776610 10.749756 12.580007 7.892970 8.702694 39 H 7.115644 9.692809 9.657533 5.724746 7.417931 40 H 4.911215 7.321510 7.914553 3.567123 5.593961 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887389 4.508521 2.599822 5.991507 6.008065 43 H 7.368715 2.559799 4.514153 5.767060 5.364664 44 H 4.108306 2.313101 6.128547 3.364951 2.072361 45 H 3.472950 3.844880 6.735543 2.717474 2.046572 46 H 4.221829 4.646542 5.538144 2.604292 5.144473 47 H 3.518551 4.379206 6.626852 3.933374 5.938470 48 H 4.646107 3.475036 4.927582 3.338097 5.216046 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429591 6.390502 0.000000 9 N 9.083042 11.161496 7.616852 0.000000 10 C 1.321603 1.358164 5.710068 9.849505 0.000000 11 C 2.203381 1.322076 5.622096 11.240254 2.086644 12 C 2.430593 3.595027 3.343744 9.959108 3.466849 13 C 3.268305 4.342522 2.936185 9.932447 4.233656 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156239 10.327116 6.707390 16 C 4.711105 6.398092 1.304306 8.879927 5.968657 17 C 5.997161 8.001878 2.305017 7.760174 7.317623 18 C 5.208006 7.321534 1.376174 6.856095 6.512321 19 C 8.153617 10.291461 6.471178 1.163359 9.006927 20 C 5.575697 7.805412 2.454857 5.389448 6.798431 21 C 6.462779 8.719652 3.724414 4.831541 7.649022 22 C 7.175689 9.430223 4.867731 3.509057 8.251569 23 C 7.107271 9.311246 5.075045 2.592278 8.082082 24 C 6.308722 8.458337 4.238823 3.509268 7.277882 25 C 5.492559 7.666716 2.858267 4.832167 6.595827 26 C 3.956519 4.229979 4.394268 11.252933 4.540600 27 C 4.285073 4.257635 5.156893 11.401961 4.591655 28 C 5.348988 4.780762 6.511809 12.710869 5.401267 29 C 6.049613 5.253053 7.185872 13.809296 6.093113 30 C 5.821912 5.226238 6.663021 13.695085 6.053923 31 C 4.845256 4.734372 5.331328 12.482713 5.328019 32 H 2.100639 2.150680 6.335922 9.550308 1.081672 33 H 3.230915 2.150446 6.104130 12.182914 3.146765 34 H 3.244100 4.993199 1.871396 8.084036 4.359063 35 H 5.084491 6.084799 3.317761 10.924846 6.118858 36 H 6.861145 8.893544 3.349020 7.722134 8.170959 37 H 6.824894 9.042667 4.066020 5.637492 8.040866 38 H 7.996046 10.236510 5.828108 3.490161 9.043097 39 H 6.581246 8.608251 4.881061 3.490926 7.422799 40 H 5.110970 7.163621 2.511485 5.648211 6.181743 41 H 4.071536 4.329652 4.902119 10.586247 4.387265 42 H 6.986699 5.958491 8.262182 14.807140 6.900429 43 H 6.627045 5.915857 7.425732 14.613903 6.837906 44 H 3.262784 3.967372 4.052491 10.891576 4.125060 45 H 2.527676 4.201175 2.745726 9.134521 3.762868 46 H 5.591404 6.853685 2.959012 9.579963 6.576260 47 H 6.617916 7.836975 3.472763 10.541398 7.685212 48 H 6.028812 6.809963 4.157434 11.270750 6.880020 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741676 2.544877 1.562854 0.000000 15 C 5.811232 3.913746 2.553568 1.532997 0.000000 16 C 5.413985 2.953173 2.505721 1.501887 2.481020 17 C 7.162910 4.732669 4.781259 3.914684 4.691802 18 C 6.620015 4.331811 4.226515 3.661933 4.345184 19 C 10.282013 8.883468 8.850535 8.888886 9.227825 20 C 7.321868 5.299512 5.225501 4.916065 5.463554 21 C 8.296096 6.323468 6.462052 6.129624 6.763633 22 C 9.167552 7.399503 7.522738 7.323846 7.871836 23 C 9.170508 7.597961 7.554993 7.514544 7.902719 24 C 8.299205 6.772821 6.532830 6.569518 6.830927 25 C 7.332778 5.582689 5.284210 5.209737 5.523338 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557969 3.558816 2.529397 3.631768 3.688097 28 C 4.185644 4.691620 3.804264 4.784178 4.697607 29 C 4.493838 5.048852 4.347037 5.135732 5.138073 30 C 4.199788 4.366737 3.844403 4.425715 4.666133 31 C 3.551187 3.092113 2.557070 3.118737 3.625005 32 H 3.131285 4.454136 5.157492 6.596032 7.552772 33 H 1.080664 2.847509 3.526884 4.801231 5.821451 34 H 4.365953 2.663782 1.921354 2.471824 3.048569 35 H 4.862583 2.744967 2.170135 1.093037 2.158187 36 H 8.081215 5.685948 5.840076 4.953262 5.697626 37 H 8.535403 6.468705 6.753628 6.299214 7.052406 38 H 9.998917 8.254143 8.482641 8.257796 8.857619 39 H 8.556071 7.242474 6.880330 7.045017 7.164368 40 H 6.799394 5.117487 4.578745 4.582175 4.735838 41 H 3.864726 3.802704 2.723001 3.875159 3.838156 42 H 5.317817 6.094002 5.431360 6.189483 6.109392 43 H 4.862885 5.049458 4.694525 5.099560 5.379517 44 H 2.727588 1.090503 2.193516 2.810894 4.225616 45 H 3.309838 1.091113 2.181691 2.753368 4.188325 46 H 5.988899 4.210986 2.772474 2.166535 1.092402 47 H 6.772836 4.711446 3.507565 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032148 2.500742 3.716784 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850543 6.217379 5.715528 10.201820 6.704985 27 C 4.868739 7.214201 6.515733 10.418634 7.308208 28 C 6.129055 8.515474 7.875037 11.750644 8.692783 29 C 6.577140 8.977077 8.523888 12.808931 9.494789 30 C 5.864822 8.201988 7.933822 12.641438 9.044800 31 C 4.514053 6.830262 6.574604 11.406288 7.713078 32 H 6.759480 7.928193 7.032826 8.803466 7.107680 33 H 5.676760 7.563833 7.156554 11.194122 8.009245 34 H 2.412189 4.131127 3.107944 7.020672 3.706121 35 H 2.121059 4.272496 4.332289 9.781073 5.694193 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746875 2.727981 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767013 4.026899 2.681409 4.593269 2.153018 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048593 9.603846 13.824027 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.358993 5.079773 4.953015 9.799768 6.063343 45 H 2.559332 3.872752 3.486416 8.044743 4.415807 46 H 2.756280 4.797668 4.168663 8.517683 5.050023 47 H 2.702896 4.532622 4.420897 9.432833 5.596716 48 H 3.435155 5.726815 5.396807 10.189068 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967891 8.999529 8.949005 7.849215 6.649385 27 C 8.626741 9.520295 9.268236 8.057029 6.988827 28 C 10.013037 10.904586 10.627078 9.395072 8.353978 29 C 10.780089 11.772777 11.621964 10.443725 9.319232 30 C 10.267464 11.363526 11.376712 10.291144 9.073511 31 C 8.911926 10.034649 10.110673 9.076481 7.823898 32 H 7.867518 8.299787 8.023422 7.273172 6.785180 33 H 9.013167 9.971227 10.031277 9.140905 8.092062 34 H 5.029535 5.920315 5.767781 4.661053 3.470600 35 H 6.797984 8.064120 8.383644 7.524492 6.151324 36 H 2.940052 4.261550 5.278873 5.290468 4.290568 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173967 8.951188 8.567421 7.305160 6.340687 42 H 11.858649 12.838870 12.658545 11.460489 10.359557 43 H 11.003392 12.152335 12.248318 11.207789 9.956583 44 H 7.008903 8.164285 8.484998 7.726830 6.498057 45 H 5.334539 6.432041 6.740163 6.042634 4.862027 46 H 6.414537 7.393456 7.255440 6.088992 4.861679 47 H 6.811012 7.960328 8.092213 7.109943 5.798126 48 H 7.817977 8.910324 8.888740 7.764261 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506521 5.411234 6.186109 6.971228 7.045921 33 H 3.029895 3.510064 3.877451 3.859465 3.416727 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271801 8.289873 9.586884 10.019059 9.199673 37 H 8.272327 9.073231 10.446629 11.099614 10.462027 38 H 9.975147 10.539340 11.924626 12.764104 12.310560 39 H 8.075050 8.096457 9.378550 10.519673 10.509926 40 H 5.840160 6.067113 7.410096 8.421886 8.264982 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739670 3.977916 4.908335 4.960768 4.031278 45 H 3.453177 4.465031 5.683896 6.108659 5.413909 46 H 3.330014 3.685456 4.785991 5.491125 5.257612 47 H 4.009169 4.748931 5.679549 6.002377 5.433432 48 H 2.665079 3.207650 3.966907 4.283436 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362667 0.000000 33 H 2.965654 4.162889 0.000000 34 H 4.428250 4.986980 4.937444 0.000000 35 H 2.822265 7.099923 4.713156 3.478064 0.000000 36 H 7.829451 8.733400 8.487908 5.171036 5.219398 37 H 9.082585 8.327783 9.187034 5.558401 6.815497 38 H 10.966885 9.048728 10.807343 6.942568 8.936775 39 H 9.374141 7.326314 9.422417 4.961479 8.060637 40 H 7.073689 6.437717 7.516869 2.702925 5.604246 41 H 3.371253 5.057000 4.095728 3.176297 4.531470 42 H 3.392062 7.728153 4.621496 6.934235 6.071579 43 H 2.137780 7.850282 3.939582 6.552772 4.572899 44 H 2.797612 5.163373 2.683800 3.641945 2.564582 45 H 4.096524 4.613903 3.792832 2.552912 3.055823 46 H 4.260037 7.310675 6.159212 2.615240 3.063802 47 H 4.433246 8.530171 6.745740 3.861944 2.517265 48 H 3.079504 7.764831 5.621639 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304239 4.963953 4.307958 0.000000 40 H 4.757396 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731761 9.991246 7.242780 5.377119 42 H 11.087192 12.184136 13.834684 11.494196 9.442582 43 H 9.715105 11.114763 13.068673 11.478336 9.188122 44 H 5.965654 7.011473 8.965221 8.253499 6.074768 45 H 4.771485 5.428506 7.244073 6.627504 4.575433 46 H 5.813910 6.860714 8.424545 6.308428 3.967545 47 H 5.432656 7.011766 8.900363 7.515206 5.116875 48 H 6.732059 8.111574 9.907309 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465950 5.957395 4.510147 0.000000 45 H 4.539566 7.164289 6.067822 1.773145 0.000000 46 H 3.523813 6.455021 6.092633 4.758717 4.400694 47 H 4.916957 6.925604 6.014275 4.911066 4.845066 48 H 3.563136 5.188301 4.585997 4.420074 4.745789 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8571518724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8027445774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-39992.chk" B after Tr= -0.000006 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000022 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2727. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2727. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1611 1395. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 -0.000003045 -0.000002000 2 9 -0.000000576 -0.000001599 -0.000000867 3 9 0.000002034 0.000002636 0.000001335 4 8 0.000000643 0.000000727 0.000000377 5 7 -0.000002002 0.000001141 0.000000226 6 7 -0.000001998 0.000001324 0.000001739 7 7 -0.000003485 0.000002082 0.000001578 8 7 0.000000499 -0.000000943 -0.000000597 9 7 0.000000085 0.000002038 0.000001202 10 6 -0.000002606 0.000002167 0.000002209 11 6 -0.000002177 0.000001289 0.000001021 12 6 -0.000001647 -0.000000540 0.000000009 13 6 0.000000150 -0.000000201 -0.000000194 14 6 0.000000749 -0.000001363 -0.000000857 15 6 0.000002322 -0.000001177 -0.000001142 16 6 0.000000164 -0.000001463 -0.000001246 17 6 -0.000000240 -0.000002520 -0.000001545 18 6 0.000000041 -0.000001487 -0.000000657 19 6 0.000000516 0.000001175 0.000001251 20 6 0.000000009 -0.000000636 -0.000000458 21 6 -0.000000694 -0.000001069 -0.000000677 22 6 -0.000000890 -0.000000235 -0.000000041 23 6 -0.000000106 0.000000834 0.000000321 24 6 0.000000840 0.000001107 0.000000296 25 6 0.000000642 0.000000529 0.000000161 26 6 0.000000509 0.000000219 0.000000042 27 6 0.000001140 0.000001268 0.000000541 28 6 0.000001501 0.000001556 0.000000713 29 6 0.000001142 0.000000806 0.000000386 30 6 0.000000465 -0.000000234 -0.000000308 31 6 0.000000257 -0.000000580 -0.000000341 32 1 -0.000002970 0.000003064 0.000002496 33 1 -0.000002167 0.000000554 0.000001021 34 1 0.000000565 0.000000471 0.000000192 35 1 0.000000371 -0.000001976 -0.000001314 36 1 -0.000000693 -0.000003125 -0.000001861 37 1 -0.000001288 -0.000001857 -0.000000959 38 1 -0.000001194 -0.000000660 -0.000000166 39 1 0.000001436 0.000001905 0.000000998 40 1 0.000001343 0.000000689 0.000000212 41 1 0.000001450 0.000001841 0.000000907 42 1 0.000001355 0.000001119 0.000000485 43 1 0.000000145 -0.000000830 -0.000000564 44 1 -0.000001806 -0.000000958 -0.000000336 45 1 -0.000001715 -0.000000692 -0.000000051 46 1 0.000002693 -0.000000435 -0.000000765 47 1 0.000002726 -0.000001940 -0.000001704 48 1 0.000002590 -0.000000973 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000079 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 100 DE= -1.91D-11 DEPred=-3.75D-11 R= 5.09D-01 Trust test= 5.09D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00288 0.00330 0.00458 0.00667 Eigenvalues --- 0.00866 0.00971 0.01513 0.01608 0.01658 Eigenvalues --- 0.01812 0.01903 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02315 0.02447 Eigenvalues --- 0.02493 0.02598 0.03067 0.03421 0.04687 Eigenvalues --- 0.04841 0.04893 0.05276 0.05529 0.05571 Eigenvalues --- 0.05638 0.06078 0.06374 0.06743 0.07260 Eigenvalues --- 0.07378 0.08467 0.08495 0.09385 0.12812 Eigenvalues --- 0.15279 0.15744 0.15834 0.15921 0.15991 Eigenvalues --- 0.15998 0.16002 0.16005 0.16010 0.16021 Eigenvalues --- 0.16046 0.16122 0.16198 0.17173 0.18602 Eigenvalues --- 0.19474 0.20710 0.21350 0.22017 0.22177 Eigenvalues --- 0.22749 0.22973 0.23412 0.23826 0.23975 Eigenvalues --- 0.24403 0.24724 0.24961 0.24974 0.25086 Eigenvalues --- 0.25259 0.25521 0.25817 0.25975 0.27893 Eigenvalues --- 0.27979 0.29403 0.29799 0.30305 0.30616 Eigenvalues --- 0.32012 0.33784 0.34402 0.34463 0.34597 Eigenvalues --- 0.34645 0.34857 0.34887 0.34985 0.35304 Eigenvalues --- 0.35367 0.35390 0.35417 0.35431 0.35457 Eigenvalues --- 0.35661 0.35921 0.36071 0.36755 0.37231 Eigenvalues --- 0.41354 0.41681 0.42193 0.42323 0.42884 Eigenvalues --- 0.43437 0.43813 0.45382 0.46161 0.46603 Eigenvalues --- 0.46820 0.47017 0.47263 0.47460 0.47814 Eigenvalues --- 0.48320 0.48412 0.49572 0.51666 0.52176 Eigenvalues --- 0.53508 0.54341 0.55892 0.56331 0.60110 Eigenvalues --- 0.63827 0.67456 1.25975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.77724464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26479206D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 -0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 -0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01064 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 -0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 -0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 -0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 -0.00000 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A59 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 -0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13812 D30 0.94504 0.00000 0.00000 -0.00001 -0.00001 0.94503 D31 3.06730 0.00000 0.00000 -0.00001 -0.00001 3.06729 D32 -1.10280 0.00000 0.00000 -0.00001 -0.00001 -1.10281 D33 3.06583 -0.00000 0.00000 -0.00001 -0.00001 3.06582 D34 -1.09510 -0.00000 0.00000 -0.00001 -0.00001 -1.09511 D35 1.01799 -0.00000 0.00000 -0.00001 -0.00001 1.01798 D36 -1.11917 -0.00000 0.00000 -0.00001 -0.00001 -1.11918 D37 1.00309 -0.00000 0.00000 -0.00001 -0.00001 1.00308 D38 3.11618 -0.00000 0.00000 -0.00001 -0.00001 3.11617 D39 -1.04063 -0.00000 0.00000 -0.00000 -0.00000 -1.04063 D40 1.07871 0.00000 0.00000 -0.00000 -0.00000 1.07871 D41 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D42 3.12850 -0.00000 0.00000 -0.00000 -0.00000 3.12850 D43 -1.03534 -0.00000 0.00000 -0.00000 -0.00000 -1.03534 D44 1.03084 -0.00000 0.00000 -0.00000 -0.00000 1.03084 D45 1.03248 0.00000 0.00000 0.00000 0.00000 1.03248 D46 -3.13136 0.00000 0.00000 0.00000 0.00000 -3.13136 D47 -1.06518 0.00000 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D84 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01630 0.00000 0.00000 0.00000 0.00000 0.01630 D89 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D90 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D91 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00382 0.00000 0.00000 -0.00000 -0.00000 0.00382 D95 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13272 0.00000 0.00000 0.00000 0.00000 -3.13272 D99 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D100 0.00495 0.00000 0.00000 -0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 -0.00000 -0.00000 -3.10354 D102 0.03247 0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 -0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.761686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984562 6.706577 2 9 0 -2.013902 10.796822 2.824169 3 9 0 2.464216 9.475793 0.054679 4 8 0 1.049265 8.394195 4.507856 5 7 0 1.082882 11.160503 5.095209 6 7 0 2.109119 10.876182 5.923586 7 7 0 2.699891 12.491252 4.453085 8 7 0 -0.529461 7.361485 6.476718 9 7 0 3.814892 4.263588 11.912349 10 6 0 3.051016 11.701035 5.500405 11 6 0 1.453064 12.115832 4.224248 12 6 0 -0.144421 10.404219 5.144749 13 6 0 -0.083991 9.167703 4.205085 14 6 0 -1.387619 8.322162 4.372804 15 6 0 -1.376695 7.099893 3.447592 16 6 0 -1.519710 7.874383 5.800288 17 6 0 -2.201389 7.296838 8.062146 18 6 0 -0.888185 7.035691 7.764751 19 6 0 3.015959 4.735887 11.210892 20 6 0 0.111702 6.450423 8.664228 21 6 0 -0.089878 6.417066 10.052483 22 6 0 0.857221 5.852481 10.892012 23 6 0 2.034408 5.315557 10.349293 24 6 0 2.251691 5.350571 8.964496 25 6 0 1.295007 5.914468 8.134171 26 6 0 0.063130 9.644427 2.769078 27 6 0 1.203941 9.323245 2.033706 28 6 0 1.350982 9.800100 0.739058 29 6 0 0.394712 10.599308 0.128557 30 6 0 -0.748831 10.926071 0.851645 31 6 0 -0.893630 10.448150 2.145098 32 1 0 4.024533 11.737388 5.970464 33 1 0 0.791185 12.502601 3.462565 34 1 0 0.849608 7.941607 5.352553 35 1 0 -2.242404 8.956948 4.125578 36 1 0 -2.739526 7.104585 8.979826 37 1 0 -0.985645 6.851675 10.484773 38 1 0 0.697447 5.832022 11.965095 39 1 0 3.163576 4.934076 8.548897 40 1 0 1.454372 5.936697 7.061478 41 1 0 1.972794 8.705782 2.481427 42 1 0 0.543989 10.955172 -0.885127 43 1 0 -1.529220 11.547647 0.425437 44 1 0 -0.975084 11.057001 4.874430 45 1 0 -0.276065 10.079120 6.177952 46 1 0 -0.498532 6.482909 3.651316 47 1 0 -2.273878 6.495024 3.601594 48 1 0 -1.346509 7.412870 2.400685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621833 4.241510 4.796115 0.000000 5 N 5.414365 3.857455 5.491200 2.828175 0.000000 6 N 5.918655 5.158681 6.044108 3.047596 1.349151 7 N 7.604250 5.267286 5.338024 4.417402 2.190419 8 N 2.553787 5.229362 7.394254 2.726772 4.352097 9 N 9.344814 12.619548 13.022893 8.918359 10.074954 10 C 7.199024 5.799417 5.912019 3.990909 2.080843 11 C 6.558812 3.964828 5.037613 3.754207 1.344717 12 C 4.052409 3.005693 5.794461 2.422956 1.442461 13 C 4.016650 2.878457 4.879975 1.405081 2.474908 14 C 2.854009 2.985706 5.900314 2.441686 3.831635 15 C 3.744832 3.802891 5.648837 2.946974 5.025208 16 C 1.735255 4.200257 7.172740 2.922365 4.250789 17 C 1.714922 6.302495 9.520254 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293924 19 C 8.184068 11.505283 12.133927 7.885543 9.078218 20 C 3.979944 7.583908 9.423986 4.683236 5.988817 21 C 4.700435 8.667910 10.762680 5.995797 6.960612 22 C 6.075047 9.888374 11.539437 6.874201 7.863138 23 C 6.759568 10.151875 11.111767 6.676144 7.916703 24 C 6.290301 9.249895 9.820766 5.529115 7.077626 25 C 4.973003 7.936144 8.906642 4.399955 6.066397 26 C 5.254859 2.375945 3.627894 2.357730 2.957916 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602522 4.082106 1.346417 4.033788 4.571502 29 C 7.848565 3.620325 2.355970 4.946637 5.045409 30 C 6.926737 2.346905 3.614158 4.797022 4.627955 31 C 5.594078 1.355625 4.073139 3.684588 3.621768 32 H 7.994046 6.873612 6.522723 4.708331 3.122848 33 H 6.728623 3.344510 4.855336 4.247144 2.133504 34 H 4.076662 4.769137 5.747013 0.978883 3.237581 35 H 2.859032 2.265175 6.244493 3.361237 4.105286 36 H 2.451018 7.214656 10.599991 6.001379 6.793491 37 H 4.426877 8.677923 11.294883 6.499520 7.203624 38 H 6.776610 10.749753 12.580006 7.892967 8.702678 39 H 7.115643 9.692811 9.657538 5.724749 7.417927 40 H 4.911213 7.321511 7.914557 3.567127 5.593957 41 H 6.561617 4.514828 2.592974 2.248646 3.694517 42 H 8.887386 4.508521 2.599821 5.991508 6.008077 43 H 7.368712 2.559799 4.514153 5.767061 5.364675 44 H 4.108314 2.313095 6.128540 3.364951 2.072361 45 H 3.472939 3.844871 6.735548 2.717479 2.046572 46 H 4.221829 4.646544 5.538143 2.604295 5.144471 47 H 3.518552 4.379206 6.626849 3.933375 5.938470 48 H 4.646107 3.475038 4.927578 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429577 6.390486 0.000000 9 N 9.083025 11.161465 7.616853 0.000000 10 C 1.321603 1.358165 5.710052 9.849475 0.000000 11 C 2.203382 1.322076 5.622085 11.240235 2.086644 12 C 2.430593 3.595027 3.343744 9.959112 3.466849 13 C 3.268315 4.342521 2.936185 9.932449 4.233662 14 C 4.599470 5.839135 2.466940 10.019126 5.691199 15 C 5.704542 6.833470 3.156239 10.327115 6.707397 16 C 4.711094 6.398083 1.304307 8.879927 5.968646 17 C 5.997134 8.001862 2.305017 7.760174 7.317597 18 C 5.207984 7.321514 1.376173 6.856096 6.512296 19 C 8.153599 10.291430 6.471179 1.163359 9.006896 20 C 5.575674 7.805387 2.454857 5.389449 6.798402 21 C 6.462747 8.719622 3.724413 4.831542 7.648984 22 C 7.175659 9.430191 4.867730 3.509058 8.251530 23 C 7.107251 9.311215 5.075044 2.592279 8.082050 24 C 6.308711 8.458312 4.238823 3.509269 7.277859 25 C 5.492547 7.666693 2.858267 4.832168 6.595805 26 C 3.956540 4.229988 4.394267 11.252935 4.540621 27 C 4.285105 4.257643 5.156893 11.401964 4.591685 28 C 5.349024 4.780779 6.511809 12.710872 5.401305 29 C 6.049645 5.253079 7.185871 13.809299 6.093152 30 C 5.821937 5.226265 6.663021 13.695087 6.053955 31 C 4.845274 4.734391 5.331327 12.482715 5.328042 32 H 2.100639 2.150681 6.335904 9.550268 1.081672 33 H 3.230915 2.150445 6.104121 12.182897 3.146765 34 H 3.244099 4.993181 1.871395 8.084037 4.359054 35 H 5.084491 6.084805 3.317761 10.924847 6.118861 36 H 6.861116 8.893527 3.349020 7.722133 8.170930 37 H 6.824855 9.042636 4.066019 5.637493 8.040824 38 H 7.996012 10.236475 5.828108 3.490162 9.043054 39 H 6.581243 8.608228 4.881062 3.490927 7.422783 40 H 5.110969 7.163604 2.511485 5.648212 6.181732 41 H 4.071569 4.329652 4.902119 10.586251 4.387292 42 H 6.986733 5.958519 8.262181 14.807143 6.900472 43 H 6.627068 5.915887 7.425731 14.613905 6.837938 44 H 3.262780 3.967373 4.052498 10.891585 4.125058 45 H 2.527670 4.201174 2.745726 9.134531 3.762864 46 H 5.591414 6.853680 2.959012 9.579962 6.576265 47 H 6.617919 7.836974 3.472763 10.541398 7.685215 48 H 6.028825 6.809968 4.157434 11.270749 6.880033 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324812 1.554218 0.000000 14 C 4.741675 2.544877 1.562854 0.000000 15 C 5.811229 3.913746 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505720 1.501887 2.481021 17 C 7.162904 4.732667 4.781257 3.914684 4.691803 18 C 6.620003 4.331810 4.226514 3.661933 4.345184 19 C 10.281995 8.883472 8.850537 8.888887 9.227824 20 C 7.321853 5.299512 5.225501 4.916064 5.463554 21 C 8.296079 6.323465 6.462051 6.129623 6.763633 22 C 9.167534 7.399502 7.522736 7.323845 7.871836 23 C 9.170490 7.597963 7.554993 7.514543 7.902718 24 C 8.299188 6.772826 6.532832 6.569518 6.830925 25 C 7.332762 5.582693 5.284211 5.209737 5.523337 26 C 3.187049 2.502833 1.520207 2.534758 3.001355 27 C 3.557960 3.558817 2.529397 3.631767 3.688096 28 C 4.185641 4.691621 3.804264 4.784177 4.697605 29 C 4.493844 5.048852 4.347037 5.135731 5.138072 30 C 4.199800 4.366736 3.844403 4.425715 4.666132 31 C 3.551197 3.092111 2.557070 3.118737 3.625006 32 H 3.131285 4.454136 5.157501 6.596035 7.552781 33 H 1.080663 2.847509 3.526870 4.801228 5.821441 34 H 4.365935 2.663782 1.921354 2.471825 3.048571 35 H 4.862589 2.744966 2.170135 1.093037 2.158187 36 H 8.081209 5.685945 5.840074 4.953262 5.697627 37 H 8.535386 6.468700 6.753624 6.299212 7.052407 38 H 9.998897 8.254141 8.482639 8.257796 8.857620 39 H 8.556055 7.242481 6.880334 7.045017 7.164366 40 H 6.799381 5.117493 4.578748 4.582175 4.735835 41 H 3.864711 3.802706 2.723001 3.875158 3.838154 42 H 5.317825 6.094002 5.431359 6.189482 6.109391 43 H 4.862903 5.049456 4.694525 5.099560 5.379517 44 H 2.727593 1.090503 2.193517 2.810899 4.225620 45 H 3.309840 1.091113 2.181691 2.753363 4.188322 46 H 5.988890 4.210987 2.772476 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172246 1.092942 48 H 5.768956 4.233565 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466754 4.226090 0.000000 21 C 4.716923 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771761 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148603 3.760441 2.481922 3.717114 1.403004 26 C 3.850542 6.217378 5.715528 10.201822 6.704984 27 C 4.868738 7.214200 6.515733 10.418637 7.308208 28 C 6.129054 8.515473 7.875036 11.750647 8.692783 29 C 6.577139 8.977075 8.523887 12.808934 9.494789 30 C 5.864820 8.201986 7.933821 12.641440 9.044799 31 C 4.514052 6.830260 6.574603 11.406289 7.713077 32 H 6.759467 7.928160 7.032796 8.803426 7.107644 33 H 5.676758 7.563835 7.156549 11.194106 8.009235 34 H 2.412188 4.131126 3.107943 7.020673 3.706120 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746875 2.727980 4.584391 2.163228 38 H 6.862352 5.077593 4.648219 2.673169 3.408995 39 H 6.175227 5.882382 4.631246 2.673441 3.409773 40 H 3.767013 4.026897 2.681408 4.593270 2.153017 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048591 9.603845 13.824030 10.567394 43 H 6.510145 8.765872 8.639110 13.541963 9.826088 44 H 3.359001 5.079781 4.953023 9.799777 6.063351 45 H 2.559326 3.872745 3.486414 8.044752 4.415809 46 H 2.756281 4.797668 4.168663 8.517682 5.050023 47 H 2.702897 4.532624 4.420898 9.432833 5.596717 48 H 3.435155 5.726816 5.396807 10.189067 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967889 8.999527 8.949006 7.849216 6.649387 27 C 8.626739 9.520294 9.268237 8.057032 6.988829 28 C 10.013036 10.904585 10.627079 9.395074 8.353980 29 C 10.780087 11.772775 11.621965 10.443727 9.319234 30 C 10.267461 11.363524 11.376713 10.291146 9.073512 31 C 8.911924 10.034647 10.110673 9.076482 7.823899 32 H 7.867470 8.299737 8.023381 7.273144 6.785155 33 H 9.013158 9.971215 10.031262 9.140888 8.092047 34 H 5.029533 5.920313 5.767781 4.661055 3.470601 35 H 6.797983 8.064120 8.383643 7.524492 6.151324 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878776 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413639 2.159161 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173967 8.951188 8.567423 7.305163 6.340690 42 H 11.858647 12.838869 12.658546 11.460491 10.359559 43 H 11.003390 12.152334 12.248319 11.207791 9.956584 44 H 7.008909 8.164291 8.485006 7.726839 6.498066 45 H 5.334538 6.432043 6.740171 6.042644 4.862035 46 H 6.414536 7.393456 7.255439 6.088990 4.861677 47 H 6.811013 7.960328 8.092212 7.109941 5.798124 48 H 7.817977 8.910324 8.888739 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506548 5.411274 6.186160 6.971277 7.045960 33 H 3.029875 3.510030 3.877419 3.859446 3.416724 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102053 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272324 9.073228 10.446626 11.099610 10.462023 38 H 9.975145 10.539339 11.924625 12.764102 12.310558 39 H 8.075053 8.096461 9.378554 10.519677 10.509930 40 H 5.840164 6.067117 7.410099 8.421889 8.264985 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739665 3.977911 4.908329 4.960759 4.031270 45 H 3.453177 4.465035 5.683899 6.108659 5.413906 46 H 3.330016 3.685456 4.785991 5.491125 5.257613 47 H 4.009169 4.748930 5.679547 6.002375 5.433431 48 H 2.665079 3.207648 3.966905 4.283434 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362695 0.000000 33 H 2.965652 4.162889 0.000000 34 H 4.428250 4.986974 4.937421 0.000000 35 H 2.822264 7.099927 4.713163 3.478064 0.000000 36 H 7.829449 8.733362 8.487913 5.171035 5.219397 37 H 9.082580 8.327728 9.187028 5.558397 6.815495 38 H 10.966882 9.048671 10.807332 6.942566 8.936774 39 H 9.374144 7.326296 9.422398 4.961482 8.060638 40 H 7.073691 6.437705 7.516853 2.702929 5.604247 41 H 3.371253 5.057039 4.095688 3.176299 4.531469 42 H 3.392062 7.728206 4.621479 6.934236 6.071577 43 H 2.137781 7.850319 3.939590 6.552772 4.572898 44 H 2.797604 5.163370 2.683808 3.641947 2.564587 45 H 4.096520 4.613897 3.792836 2.552917 3.055814 46 H 4.260039 7.310685 6.159195 2.615242 3.063802 47 H 4.433246 8.530176 6.745734 3.861946 2.517264 48 H 3.079505 7.764849 5.621627 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963954 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731759 9.991245 7.242784 5.377124 42 H 11.087190 12.184132 13.834682 11.494200 9.442585 43 H 9.715103 11.114759 13.068670 11.478339 9.188124 44 H 5.965662 7.011477 8.965227 8.253510 6.074779 45 H 4.771478 5.428500 7.244073 6.627518 4.575445 46 H 5.813911 6.860714 8.424545 6.308425 3.967542 47 H 5.432658 7.011768 8.900365 7.515203 5.116871 48 H 6.732060 8.111574 9.907309 8.017842 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957386 4.510138 0.000000 45 H 4.539572 7.164289 6.067817 1.773146 0.000000 46 H 3.523813 6.455021 6.092634 4.758721 4.400695 47 H 4.916956 6.925602 6.014274 4.911070 4.845061 48 H 3.563133 5.188299 4.585998 4.420075 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572059710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8027986935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000351 -0.000003009 -0.000001726 2 9 -0.000000429 -0.000001615 -0.000001041 3 9 0.000002249 0.000002577 0.000001218 4 8 0.000000630 0.000000872 0.000000293 5 7 -0.000002329 0.000000284 0.000001345 6 7 -0.000002373 0.000001567 0.000000946 7 7 -0.000002139 0.000002328 0.000002132 8 7 0.000000338 -0.000000867 -0.000000713 9 7 0.000000135 0.000001999 0.000001249 10 6 -0.000002867 0.000002421 0.000001652 11 6 -0.000002395 0.000000828 0.000001358 12 6 -0.000001271 -0.000000281 -0.000000051 13 6 0.000000100 -0.000000092 -0.000000110 14 6 0.000000804 -0.000001275 -0.000001028 15 6 0.000002240 -0.000001082 -0.000001090 16 6 0.000000581 -0.000001840 -0.000000935 17 6 -0.000000484 -0.000002513 -0.000001614 18 6 0.000000001 -0.000001302 -0.000001040 19 6 -0.000000080 0.000001556 0.000000704 20 6 0.000000060 -0.000000656 -0.000000378 21 6 -0.000000737 -0.000001042 -0.000000524 22 6 -0.000000457 -0.000000467 -0.000000144 23 6 0.000000146 0.000000672 0.000000527 24 6 0.000000776 0.000001104 0.000000722 25 6 0.000000885 0.000000381 0.000000103 26 6 0.000000486 0.000000112 0.000000015 27 6 0.000001251 0.000001190 0.000000587 28 6 0.000001325 0.000001600 0.000000849 29 6 0.000001129 0.000000868 0.000000258 30 6 0.000000458 -0.000000247 -0.000000148 31 6 -0.000000012 -0.000000490 -0.000000413 32 1 -0.000003058 0.000003065 0.000002410 33 1 -0.000002477 0.000000850 0.000000629 34 1 0.000000548 0.000000386 0.000000228 35 1 0.000000346 -0.000001985 -0.000001345 36 1 -0.000000673 -0.000003125 -0.000001882 37 1 -0.000001278 -0.000001874 -0.000000961 38 1 -0.000001230 -0.000000649 -0.000000216 39 1 0.000001343 0.000001969 0.000001018 40 1 0.000001320 0.000000723 0.000000249 41 1 0.000001456 0.000001828 0.000000924 42 1 0.000001361 0.000001121 0.000000474 43 1 0.000000143 -0.000000848 -0.000000544 44 1 -0.000001890 -0.000001074 -0.000000282 45 1 -0.000001668 -0.000000578 -0.000000160 46 1 0.000002752 -0.000000450 -0.000000744 47 1 0.000002736 -0.000001960 -0.000001717 48 1 0.000002600 -0.000000978 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000081 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 101 DE= -5.37D-11 DEPred=-7.76D-12 R= 6.91D+00 Trust test= 6.91D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 Eigenvalues --- 0.00237 0.00294 0.00328 0.00450 0.00736 Eigenvalues --- 0.00880 0.00969 0.01504 0.01611 0.01657 Eigenvalues --- 0.01813 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02293 0.02317 0.02440 Eigenvalues --- 0.02493 0.02639 0.03067 0.03416 0.04686 Eigenvalues --- 0.04836 0.04897 0.05281 0.05525 0.05561 Eigenvalues --- 0.05638 0.06072 0.06349 0.06750 0.07282 Eigenvalues --- 0.07381 0.08490 0.08496 0.09362 0.12789 Eigenvalues --- 0.15251 0.15692 0.15828 0.15923 0.15990 Eigenvalues --- 0.15998 0.16002 0.16005 0.16011 0.16021 Eigenvalues --- 0.16044 0.16116 0.16194 0.17118 0.18592 Eigenvalues --- 0.19260 0.20681 0.21422 0.22001 0.22121 Eigenvalues --- 0.22647 0.22979 0.23478 0.23794 0.24057 Eigenvalues --- 0.24383 0.24729 0.24969 0.24999 0.25088 Eigenvalues --- 0.25234 0.25494 0.25819 0.26041 0.27871 Eigenvalues --- 0.28000 0.29466 0.29796 0.30287 0.30615 Eigenvalues --- 0.31872 0.33800 0.34387 0.34465 0.34579 Eigenvalues --- 0.34612 0.34852 0.34878 0.34993 0.35301 Eigenvalues --- 0.35367 0.35390 0.35416 0.35432 0.35458 Eigenvalues --- 0.35661 0.35921 0.36161 0.36734 0.37177 Eigenvalues --- 0.41148 0.41465 0.42259 0.42301 0.42925 Eigenvalues --- 0.43332 0.43817 0.45382 0.46343 0.46616 Eigenvalues --- 0.46809 0.46966 0.47268 0.47414 0.47816 Eigenvalues --- 0.48338 0.48402 0.49556 0.51633 0.52286 Eigenvalues --- 0.53535 0.54287 0.55456 0.56187 0.59577 Eigenvalues --- 0.63971 0.67701 1.25927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.60824453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36565779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 -0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01064 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 -0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 -0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 -0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 -0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01000 -0.00000 0.00000 -0.00000 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0.00009 D121 3.13077 0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.315138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706575 2 9 0 -2.013901 10.796824 2.824171 3 9 0 2.464221 9.475799 0.054684 4 8 0 1.049263 8.394190 4.507854 5 7 0 1.082883 11.160499 5.095209 6 7 0 2.109132 10.876168 5.923567 7 7 0 2.699885 12.491255 4.453077 8 7 0 -0.529463 7.361481 6.476717 9 7 0 3.814893 4.263599 11.912354 10 6 0 3.051023 11.701026 5.500383 11 6 0 1.453054 12.115838 4.224253 12 6 0 -0.144419 10.404213 5.144753 13 6 0 -0.083992 9.167700 4.205086 14 6 0 -1.387621 8.322161 4.372804 15 6 0 -1.376697 7.099892 3.447590 16 6 0 -1.519712 7.874378 5.800286 17 6 0 -2.201391 7.296834 8.062145 18 6 0 -0.888187 7.035687 7.764751 19 6 0 3.015959 4.735896 11.210896 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089881 6.417064 10.052484 22 6 0 0.857218 5.852482 10.892013 23 6 0 2.034407 5.315562 10.349296 24 6 0 2.251692 5.350576 8.964499 25 6 0 1.295007 5.914470 8.134174 26 6 0 0.063131 9.644427 2.769080 27 6 0 1.203943 9.323246 2.033708 28 6 0 1.350985 9.800104 0.739061 29 6 0 0.394716 10.599315 0.128562 30 6 0 -0.748827 10.926076 0.851649 31 6 0 -0.893628 10.448152 2.145100 32 1 0 4.024547 11.737372 5.970429 33 1 0 0.791165 12.502616 3.462583 34 1 0 0.849607 7.941600 5.352550 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739528 7.104582 8.979826 37 1 0 -0.985650 6.851671 10.484772 38 1 0 0.697443 5.832023 11.965097 39 1 0 3.163579 4.934084 8.548902 40 1 0 1.454374 5.936700 7.061481 41 1 0 1.972794 8.705782 2.481429 42 1 0 0.543995 10.955181 -0.885121 43 1 0 -1.529216 11.547654 0.425441 44 1 0 -0.975084 11.056994 4.874442 45 1 0 -0.276056 10.079111 6.177956 46 1 0 -0.498534 6.482908 3.651312 47 1 0 -2.273880 6.495023 3.601592 48 1 0 -1.346512 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621835 4.241511 4.796113 0.000000 5 N 5.414367 3.857453 5.491193 2.828177 0.000000 6 N 5.918665 5.158678 6.044081 3.047587 1.349151 7 N 7.604253 5.267277 5.338012 4.417408 2.190420 8 N 2.553787 5.229363 7.394255 2.726773 4.352099 9 N 9.344814 12.619546 13.022891 8.918358 10.074948 10 C 7.199033 5.799409 5.911989 3.990905 2.080843 11 C 6.558812 3.964821 5.037616 3.754217 1.344717 12 C 4.052410 3.005697 5.794460 2.422955 1.442461 13 C 4.016651 2.878458 4.879974 1.405081 2.474907 14 C 2.854010 2.985708 5.900316 2.441686 3.831635 15 C 3.744833 3.802892 5.648839 2.946972 5.025207 16 C 1.735255 4.200259 7.172741 2.922366 4.250791 17 C 1.714922 6.302496 9.520255 4.940033 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293925 19 C 8.184068 11.505281 12.133926 7.885542 9.078212 20 C 3.979944 7.583908 9.423986 4.683237 5.988817 21 C 4.700435 8.667909 10.762681 5.995798 6.960612 22 C 6.075047 9.888373 11.539436 6.874202 7.863136 23 C 6.759568 10.151874 11.111766 6.676144 7.916699 24 C 6.290302 9.249894 9.820766 5.529115 7.077622 25 C 4.973004 7.936144 8.906642 4.399954 6.066393 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572526 28 C 7.602524 4.082106 1.346418 4.033786 4.571496 29 C 7.848567 3.620325 2.355970 4.946636 5.045403 30 C 6.926739 2.346904 3.614158 4.797021 4.627950 31 C 5.594080 1.355625 4.073139 3.684588 3.621764 32 H 7.994058 6.873604 6.522681 4.708323 3.122848 33 H 6.728617 3.344502 4.855360 4.247160 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237584 35 H 2.859033 2.265176 6.244495 3.361237 4.105286 36 H 2.451017 7.214657 10.599992 6.001380 6.793492 37 H 4.426877 8.677923 11.294884 6.499522 7.203626 38 H 6.776609 10.749752 12.580006 7.892968 8.702677 39 H 7.115645 9.692810 9.657537 5.724748 7.417920 40 H 4.911215 7.321512 7.914557 3.567125 5.593953 41 H 6.561618 4.514828 2.592975 2.248643 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008070 43 H 7.368714 2.559799 4.514153 5.767060 5.364670 44 H 4.108307 2.313102 6.128545 3.364951 2.072361 45 H 3.472944 3.844879 6.735544 2.717475 2.046572 46 H 4.221831 4.646544 5.538144 2.604292 5.144470 47 H 3.518552 4.379208 6.626853 3.933373 5.938470 48 H 4.646108 3.475038 4.927582 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262706 0.000000 8 N 4.429581 6.390493 0.000000 9 N 9.083021 11.161469 7.616853 0.000000 10 C 1.321603 1.358164 5.710058 9.849477 0.000000 11 C 2.203381 1.322076 5.622089 11.240233 2.086643 12 C 2.430593 3.595027 3.343742 9.959102 3.466849 13 C 3.268308 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019126 5.691197 15 C 5.704535 6.833470 3.156239 10.327119 6.707390 16 C 4.711098 6.398087 1.304307 8.879927 5.968651 17 C 5.997146 8.001868 2.305017 7.760174 7.317608 18 C 5.207991 7.321521 1.376173 6.856096 6.512305 19 C 8.153596 10.291434 6.471179 1.163359 9.006899 20 C 5.575678 7.805393 2.454857 5.389448 6.798410 21 C 6.462756 8.719630 3.724414 4.831541 7.648997 22 C 7.175665 9.430198 4.867731 3.509057 8.251541 23 C 7.107250 9.311221 5.075045 2.592278 8.082055 24 C 6.308705 8.458316 4.238823 3.509268 7.277860 25 C 5.492543 7.666698 2.858268 4.832168 6.595807 26 C 3.956526 4.229982 4.394268 11.252933 4.540607 27 C 4.285083 4.257637 5.156893 11.401962 4.591664 28 C 5.349000 4.780767 6.511810 12.710869 5.401279 29 C 6.049625 5.253063 7.185872 13.809296 6.093127 30 C 5.821922 5.226250 6.663022 13.695084 6.053936 31 C 4.845263 4.734381 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335910 9.550273 1.081672 33 H 3.230914 2.150446 6.104124 12.182896 3.146765 34 H 3.244095 4.993189 1.871397 8.084036 4.359056 35 H 5.084491 6.084803 3.317761 10.924846 6.118859 36 H 6.861128 8.893532 3.349020 7.722133 8.170942 37 H 6.824870 9.042645 4.066019 5.637492 8.040840 38 H 7.996021 10.236483 5.828108 3.490162 9.043067 39 H 6.581232 8.608231 4.881062 3.490927 7.422779 40 H 5.110959 7.163607 2.511485 5.648211 6.181729 41 H 4.071545 4.329649 4.902119 10.586249 4.387271 42 H 6.986711 5.958502 8.262183 14.807141 6.900445 43 H 6.627055 5.915871 7.425732 14.613902 6.837920 44 H 3.262783 3.967373 4.052491 10.891570 4.125060 45 H 2.527674 4.201175 2.745722 9.134515 3.762867 46 H 5.591404 6.853681 2.959014 9.579969 6.576258 47 H 6.617915 7.836974 3.472764 10.541403 7.685211 48 H 6.028815 6.809966 4.157435 11.270754 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811231 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732664 4.781257 3.914684 4.691804 18 C 6.620005 4.331806 4.226514 3.661933 4.345186 19 C 10.281994 8.883462 8.850534 8.888887 9.227829 20 C 7.321855 5.299506 5.225499 4.916065 5.463557 21 C 8.296080 6.323460 6.462050 6.129623 6.763636 22 C 9.167534 7.399495 7.522735 7.323845 7.871839 23 C 9.170490 7.597955 7.554991 7.514544 7.902722 24 C 8.299189 6.772817 6.532830 6.569519 6.830930 25 C 7.332764 5.582685 5.284210 5.209738 5.523341 26 C 3.187050 2.502834 1.520207 2.534758 3.001356 27 C 3.557965 3.558816 2.529397 3.631768 3.688097 28 C 4.185642 4.691620 3.804264 4.784178 4.697608 29 C 4.493841 5.048853 4.347037 5.135732 5.138074 30 C 4.199795 4.366738 3.844403 4.425716 4.666134 31 C 3.551193 3.092113 2.557070 3.118738 3.625007 32 H 3.131284 4.454136 5.157494 6.596032 7.552772 33 H 1.080664 2.847509 3.526879 4.801231 5.821449 34 H 4.365944 2.663781 1.921354 2.471825 3.048569 35 H 4.862587 2.744968 2.170135 1.093037 2.158187 36 H 8.081207 5.685942 5.840074 4.953262 5.697628 37 H 8.535387 6.468696 6.753624 6.299212 7.052408 38 H 9.998897 8.254134 8.482638 8.257796 8.857622 39 H 8.556056 7.242471 6.880331 7.045018 7.164371 40 H 6.799384 5.117485 4.578746 4.582176 4.735840 41 H 3.864719 3.802704 2.723000 3.875159 3.838156 42 H 5.317821 6.094003 5.431360 6.189484 6.109394 43 H 4.862894 5.049458 4.694526 5.099561 5.379519 44 H 2.727591 1.090503 2.193517 2.810897 4.225619 45 H 3.309839 1.091112 2.181691 2.753366 4.188323 46 H 5.988894 4.210985 2.772474 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850543 6.217378 5.715528 10.201820 6.704984 27 C 4.868739 7.214200 6.515733 10.418635 7.308208 28 C 6.129056 8.515473 7.875037 11.750645 8.692783 29 C 6.577141 8.977076 8.523888 12.808932 9.494789 30 C 5.864822 8.201987 7.933821 12.641437 9.044799 31 C 4.514053 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928175 7.032808 8.803432 7.107656 33 H 5.676759 7.563830 7.156548 11.194105 8.009235 34 H 2.412190 4.131128 3.107944 7.020672 3.706121 35 H 2.121059 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409773 40 H 3.767014 4.026898 2.681409 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646335 6.839396 42 H 7.644927 10.048593 9.603846 13.824028 10.567394 43 H 6.510146 8.765873 8.639110 13.541960 9.826087 44 H 3.358995 5.079772 4.953014 9.799763 6.063340 45 H 2.559328 3.872744 3.486409 8.044737 4.415800 46 H 2.756281 4.797671 4.168665 8.517688 5.050027 47 H 2.702897 4.532625 4.420900 9.432838 5.596719 48 H 3.435155 5.726816 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967889 8.999526 8.949005 7.849215 6.649386 27 C 8.626739 9.520293 9.268236 8.057031 6.988828 28 C 10.013036 10.904585 10.627078 9.395073 8.353979 29 C 10.780087 11.772775 11.621964 10.443726 9.319234 30 C 10.267461 11.363523 11.376711 10.291145 9.073512 31 C 8.911924 10.034646 10.110672 9.076482 7.823899 32 H 7.867488 8.299753 8.023389 7.273145 6.785158 33 H 9.013155 9.971212 10.031262 9.140891 8.092050 34 H 5.029535 5.920315 5.767781 4.661054 3.470600 35 H 6.797983 8.064119 8.383643 7.524492 6.151325 36 H 2.940052 4.261549 5.278873 5.290468 4.290568 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173966 8.951188 8.567422 7.305162 6.340689 42 H 11.858647 12.838869 12.658545 11.460491 10.359559 43 H 11.003389 12.152332 12.248317 11.207790 9.956583 44 H 7.008898 8.164279 8.484993 7.726827 6.498055 45 H 5.334530 6.432033 6.740157 6.042630 4.862023 46 H 6.414540 7.393460 7.255445 6.088996 4.861683 47 H 6.811015 7.960332 8.092217 7.109946 5.798129 48 H 7.817979 8.910327 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411246 6.186125 6.971245 7.045936 33 H 3.029889 3.510052 3.877440 3.859460 3.416729 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048136 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199672 37 H 8.272324 9.073229 10.446626 11.099610 10.462023 38 H 9.975144 10.539338 11.924624 12.764101 12.310556 39 H 8.075052 8.096460 9.378553 10.519676 10.509929 40 H 5.840163 6.067117 7.410099 8.421889 8.264985 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739669 3.977915 4.908334 4.960766 4.031277 45 H 3.453177 4.465032 5.683896 6.108659 5.413908 46 H 3.330015 3.685456 4.785991 5.491126 5.257614 47 H 4.009170 4.748932 5.679550 6.002379 5.433434 48 H 2.665080 3.207650 3.966908 4.283438 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986973 4.937434 0.000000 35 H 2.822265 7.099925 4.713161 3.478064 0.000000 36 H 7.829449 8.733380 8.487905 5.171036 5.219397 37 H 9.082580 8.327751 9.187023 5.558400 6.815495 38 H 10.966881 9.048691 10.807327 6.942567 8.936773 39 H 9.374143 7.326290 9.422402 4.961480 8.060638 40 H 7.073691 6.437700 7.516859 2.702927 5.604248 41 H 3.371253 5.057010 4.095712 3.176297 4.531470 42 H 3.392062 7.728171 4.621492 6.934235 6.071579 43 H 2.137780 7.850297 3.939588 6.552772 4.572900 44 H 2.797611 5.163372 2.683804 3.641945 2.564585 45 H 4.096524 4.613901 3.792833 2.552913 3.055820 46 H 4.260038 7.310674 6.159206 2.615239 3.063802 47 H 4.433248 8.530170 6.745740 3.861944 2.517265 48 H 3.079506 7.764835 5.621637 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304239 4.963953 4.307959 0.000000 40 H 4.757395 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731759 9.991244 7.242783 5.377123 42 H 11.087191 12.184132 13.834681 11.494200 9.442586 43 H 9.715103 11.114758 13.068669 11.478338 9.188124 44 H 5.965651 7.011466 8.965214 8.253498 6.074769 45 H 4.771477 5.428495 7.244064 6.627502 4.575432 46 H 5.813914 6.860717 8.424549 6.308432 3.967548 47 H 5.432660 7.011769 8.900368 7.515209 5.116877 48 H 6.732061 8.111575 9.907312 8.017848 5.634454 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957393 4.510146 0.000000 45 H 4.539567 7.164289 6.067821 1.773145 0.000000 46 H 3.523813 6.455022 6.092634 4.758719 4.400693 47 H 4.916957 6.925606 6.014278 4.911069 4.845063 48 H 3.563135 5.188303 4.586000 4.420076 4.745787 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574274951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030202018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000008 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1394 610. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000309 -0.000003017 -0.000001796 2 9 -0.000000507 -0.000001613 -0.000000853 3 9 0.000002070 0.000002619 0.000001324 4 8 0.000000686 0.000000644 0.000000371 5 7 -0.000001921 0.000000638 0.000000939 6 7 -0.000002238 0.000001538 0.000001299 7 7 -0.000002746 0.000002041 0.000001958 8 7 0.000000468 -0.000000892 -0.000000512 9 7 0.000000092 0.000002032 0.000001204 10 6 -0.000002814 0.000002283 0.000001959 11 6 -0.000002494 0.000001233 0.000000941 12 6 -0.000001374 -0.000000367 0.000000009 13 6 0.000000113 -0.000000201 -0.000000083 14 6 0.000000787 -0.000001325 -0.000001088 15 6 0.000002323 -0.000001154 -0.000001148 16 6 0.000000558 -0.000001666 -0.000001009 17 6 -0.000000345 -0.000002522 -0.000001517 18 6 -0.000000020 -0.000001314 -0.000001135 19 6 0.000000198 0.000001362 0.000000984 20 6 0.000000034 -0.000000693 -0.000000430 21 6 -0.000000718 -0.000001021 -0.000000516 22 6 -0.000000669 -0.000000353 -0.000000120 23 6 0.000000081 0.000000730 0.000000367 24 6 0.000000788 0.000001125 0.000000569 25 6 0.000000790 0.000000421 0.000000135 26 6 0.000000393 0.000000166 0.000000128 27 6 0.000001304 0.000001227 0.000000506 28 6 0.000001466 0.000001585 0.000000665 29 6 0.000001093 0.000000844 0.000000393 30 6 0.000000507 -0.000000253 -0.000000298 31 6 0.000000077 -0.000000492 -0.000000447 32 1 -0.000003016 0.000003073 0.000002499 33 1 -0.000002352 0.000000703 0.000000784 34 1 0.000000520 0.000000448 0.000000239 35 1 0.000000314 -0.000001942 -0.000001331 36 1 -0.000000696 -0.000003136 -0.000001903 37 1 -0.000001295 -0.000001871 -0.000000956 38 1 -0.000001237 -0.000000653 -0.000000187 39 1 0.000001375 0.000001941 0.000000988 40 1 0.000001326 0.000000709 0.000000224 41 1 0.000001461 0.000001828 0.000000922 42 1 0.000001355 0.000001110 0.000000493 43 1 0.000000166 -0.000000853 -0.000000551 44 1 -0.000001865 -0.000000949 -0.000000393 45 1 -0.000001736 -0.000000661 -0.000000097 46 1 0.000002707 -0.000000439 -0.000000744 47 1 0.000002704 -0.000001948 -0.000001701 48 1 0.000002596 -0.000000964 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000047 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 102 DE= 4.00D-11 DEPred=-6.32D-12 R=-6.34D+00 Trust test=-6.34D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00219 0.00290 0.00324 0.00464 0.00687 Eigenvalues --- 0.00874 0.00977 0.01528 0.01611 0.01657 Eigenvalues --- 0.01814 0.01906 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02172 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02236 Eigenvalues --- 0.02239 0.02243 0.02294 0.02319 0.02459 Eigenvalues --- 0.02493 0.02609 0.03069 0.03420 0.04686 Eigenvalues --- 0.04834 0.04894 0.05294 0.05533 0.05570 Eigenvalues --- 0.05639 0.06075 0.06430 0.06743 0.07260 Eigenvalues --- 0.07382 0.08467 0.08521 0.09377 0.12817 Eigenvalues --- 0.15317 0.15759 0.15837 0.15922 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16020 Eigenvalues --- 0.16045 0.16123 0.16192 0.17151 0.18610 Eigenvalues --- 0.19440 0.20756 0.21419 0.22020 0.22232 Eigenvalues --- 0.22829 0.22981 0.23464 0.23860 0.24003 Eigenvalues --- 0.24422 0.24748 0.24952 0.24999 0.25087 Eigenvalues --- 0.25297 0.25497 0.25824 0.26018 0.27877 Eigenvalues --- 0.27954 0.29351 0.29786 0.30250 0.30661 Eigenvalues --- 0.31907 0.33773 0.34412 0.34474 0.34599 Eigenvalues --- 0.34673 0.34863 0.34910 0.34988 0.35301 Eigenvalues --- 0.35368 0.35388 0.35420 0.35436 0.35459 Eigenvalues --- 0.35658 0.35923 0.36150 0.36796 0.37160 Eigenvalues --- 0.41306 0.41529 0.42285 0.42414 0.42920 Eigenvalues --- 0.43259 0.43934 0.45382 0.46364 0.46645 Eigenvalues --- 0.46836 0.46951 0.47291 0.47357 0.47824 Eigenvalues --- 0.48286 0.48469 0.49465 0.51954 0.52301 Eigenvalues --- 0.53604 0.54247 0.55530 0.56226 0.59784 Eigenvalues --- 0.64163 0.67849 1.26000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.85331322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19370292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -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 0.000116 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.270801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984561 6.706577 2 9 0 -2.013905 10.796822 2.824166 3 9 0 2.464214 9.475791 0.054678 4 8 0 1.049263 8.394198 4.507855 5 7 0 1.082882 11.160500 5.095214 6 7 0 2.109112 10.876177 5.923599 7 7 0 2.699903 12.491239 4.453098 8 7 0 -0.529461 7.361487 6.476717 9 7 0 3.814897 4.263595 11.912346 10 6 0 3.051015 11.701025 5.500423 11 6 0 1.453075 12.115825 4.224252 12 6 0 -0.144425 10.404221 5.144747 13 6 0 -0.083994 9.167704 4.205084 14 6 0 -1.387621 8.322164 4.372803 15 6 0 -1.376697 7.099895 3.447591 16 6 0 -1.519711 7.874383 5.800287 17 6 0 -2.201388 7.296838 8.062145 18 6 0 -0.888184 7.035692 7.764750 19 6 0 3.015963 4.735893 11.210889 20 6 0 0.111703 6.450425 8.664226 21 6 0 -0.089877 6.417065 10.052482 22 6 0 0.857222 5.852481 10.892010 23 6 0 2.034411 5.315562 10.349291 24 6 0 2.251695 5.350579 8.964494 25 6 0 1.295011 5.914474 8.134170 26 6 0 0.063128 9.644428 2.769076 27 6 0 1.203939 9.323245 2.033704 28 6 0 1.350980 9.800098 0.739055 29 6 0 0.394709 10.599306 0.128554 30 6 0 -0.748834 10.926069 0.851641 31 6 0 -0.893633 10.448149 2.145095 32 1 0 4.024529 11.737374 5.970490 33 1 0 0.791204 12.502593 3.462563 34 1 0 0.849605 7.941610 5.352553 35 1 0 -2.242407 8.956950 4.125578 36 1 0 -2.739525 7.104584 8.979826 37 1 0 -0.985646 6.851670 10.484771 38 1 0 0.697448 5.832020 11.965093 39 1 0 3.163582 4.934087 8.548895 40 1 0 1.454376 5.936706 7.061477 41 1 0 1.972792 8.705783 2.481426 42 1 0 0.543986 10.955168 -0.885130 43 1 0 -1.529223 11.547644 0.425432 44 1 0 -0.975083 11.057006 4.874424 45 1 0 -0.276075 10.079123 6.177949 46 1 0 -0.498534 6.482911 3.651313 47 1 0 -2.273880 6.495025 3.601594 48 1 0 -1.346514 7.412872 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621833 4.241511 4.796116 0.000000 5 N 5.414363 3.857462 5.491205 2.828170 0.000000 6 N 5.918645 5.158687 6.044123 3.047595 1.349150 7 N 7.604249 5.267301 5.338031 4.417393 2.190420 8 N 2.553788 5.229363 7.394252 2.726770 4.352091 9 N 9.344814 12.619549 13.022889 8.918357 10.074944 10 C 7.199017 5.799427 5.912034 3.990903 2.080843 11 C 6.558815 3.964841 5.037612 3.754198 1.344717 12 C 4.052411 3.005693 5.794462 2.422956 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854010 2.985706 5.900314 2.441686 3.831634 15 C 3.744832 3.802889 5.648836 2.946975 5.025207 16 C 1.735255 4.200259 7.172740 2.922364 4.250786 17 C 1.714922 6.302497 9.520253 4.940031 5.875117 18 C 2.541726 6.310525 8.754306 4.025742 5.293917 19 C 8.184067 11.505284 12.133924 7.885541 9.078207 20 C 3.979944 7.583910 9.423984 4.683235 5.988809 21 C 4.700435 8.667913 10.762680 5.995796 6.960606 22 C 6.075047 9.888377 11.539435 6.874201 7.863131 23 C 6.759568 10.151876 11.111764 6.676143 7.916693 24 C 6.290301 9.249895 9.820762 5.529113 7.077615 25 C 4.973003 7.936145 8.906639 4.399952 6.066385 26 C 5.254860 2.375945 3.627894 2.357730 2.957921 27 C 6.423560 3.626401 2.351194 2.647353 3.572535 28 C 7.602523 4.082106 1.346417 4.033788 4.571509 29 C 7.848566 3.620325 2.355970 4.946637 5.045418 30 C 6.926739 2.346905 3.614158 4.797022 4.627964 31 C 5.594080 1.355625 4.073139 3.684589 3.621776 32 H 7.994035 6.873622 6.522744 4.708327 3.122847 33 H 6.728632 3.344525 4.855325 4.247134 2.133505 34 H 4.076661 4.769137 5.747013 0.978883 3.237575 35 H 2.859033 2.265175 6.244494 3.361237 4.105286 36 H 2.451017 7.214659 10.599990 6.001378 6.793486 37 H 4.426877 8.677927 11.294884 6.499521 7.203620 38 H 6.776610 10.749756 12.580005 7.892967 8.702672 39 H 7.115644 9.692810 9.657532 5.724746 7.417914 40 H 4.911214 7.321510 7.914552 3.567123 5.593945 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599821 5.991508 6.008086 43 H 7.368715 2.559799 4.514153 5.767061 5.364685 44 H 4.108322 2.313095 6.128537 3.364951 2.072362 45 H 3.472934 3.844868 6.735551 2.717481 2.046571 46 H 4.221829 4.646542 5.538140 2.604295 5.144469 47 H 3.518551 4.379206 6.626849 3.933376 5.938469 48 H 4.646107 3.475035 4.927578 3.338101 5.216050 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429566 6.390476 0.000000 9 N 9.083008 11.161440 7.616852 0.000000 10 C 1.321603 1.358164 5.710039 9.849448 0.000000 11 C 2.203381 1.322076 5.622079 11.240218 2.086644 12 C 2.430592 3.595027 3.343745 9.959112 3.466848 13 C 3.268316 4.342520 2.936185 9.932448 4.233662 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704541 6.833470 3.156240 10.327116 6.707396 16 C 4.711085 6.398079 1.304307 8.879927 5.968638 17 C 5.997121 8.001855 2.305017 7.760174 7.317583 18 C 5.207969 7.321503 1.376173 6.856096 6.512280 19 C 8.153582 10.291406 6.471179 1.163359 9.006870 20 C 5.575658 7.805371 2.454856 5.389448 6.798382 21 C 6.462732 8.719608 3.724414 4.831542 7.648965 22 C 7.175643 9.430174 4.867730 3.509057 8.251509 23 C 7.107234 9.311194 5.075044 2.592278 8.082026 24 C 6.308694 8.458287 4.238822 3.509268 7.277834 25 C 5.492530 7.666672 2.858267 4.832168 6.595782 26 C 3.956548 4.229994 4.394267 11.252934 4.540630 27 C 4.285116 4.257647 5.156892 11.401961 4.591695 28 C 5.349038 4.780789 6.511808 12.710869 5.401321 29 C 6.049660 5.253095 7.185871 13.809297 6.093170 30 C 5.821950 5.226283 6.663021 13.695086 6.053972 31 C 4.845284 4.734405 5.331328 12.482714 5.328055 32 H 2.100639 2.150681 6.335888 9.550234 1.081672 33 H 3.230915 2.150446 6.104118 12.182884 3.146765 34 H 3.244093 4.993170 1.871393 8.084036 4.359044 35 H 5.084489 6.084809 3.317762 10.924846 6.118861 36 H 6.861101 8.893520 3.349020 7.722133 8.170916 37 H 6.824842 9.042627 4.066019 5.637492 8.040808 38 H 7.995997 10.236460 5.828108 3.490162 9.043033 39 H 6.581226 8.608200 4.881061 3.490927 7.422756 40 H 5.110951 7.163581 2.511484 5.648211 6.181708 41 H 4.071578 4.329648 4.902117 10.586247 4.387297 42 H 6.986749 5.958538 8.262181 14.807141 6.900492 43 H 6.627080 5.915908 7.425732 14.613904 6.837956 44 H 3.262779 3.967375 4.052504 10.891588 4.125058 45 H 2.527668 4.201174 2.745726 9.134535 3.762862 46 H 5.591412 6.853675 2.959013 9.579964 6.576261 47 H 6.617917 7.836974 3.472764 10.541398 7.685213 48 H 6.028828 6.809971 4.157435 11.270751 6.880036 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324810 1.554218 0.000000 14 C 4.741676 2.544877 1.562854 0.000000 15 C 5.811228 3.913746 2.553569 1.532997 0.000000 16 C 5.413979 2.953172 2.505721 1.501887 2.481021 17 C 7.162902 4.732668 4.781257 3.914684 4.691803 18 C 6.619998 4.331811 4.226514 3.661933 4.345185 19 C 10.281979 8.883472 8.850536 8.888887 9.227826 20 C 7.321844 5.299513 5.225500 4.916065 5.463555 21 C 8.296073 6.323468 6.462052 6.129624 6.763634 22 C 9.167525 7.399505 7.522737 7.323846 7.871837 23 C 9.170476 7.597964 7.554993 7.514544 7.902719 24 C 8.299171 6.772825 6.532831 6.569518 6.830927 25 C 7.332748 5.582692 5.284210 5.209737 5.523339 26 C 3.187051 2.502834 1.520207 2.534758 3.001354 27 C 3.557959 3.558817 2.529398 3.631767 3.688095 28 C 4.185643 4.691622 3.804264 4.784177 4.697604 29 C 4.493853 5.048853 4.347037 5.135730 5.138070 30 C 4.199813 4.366737 3.844403 4.425715 4.666130 31 C 3.551208 3.092112 2.557070 3.118737 3.625004 32 H 3.131285 4.454135 5.157501 6.596032 7.552780 33 H 1.080664 2.847510 3.526868 4.801230 5.821441 34 H 4.365926 2.663782 1.921354 2.471824 3.048572 35 H 4.862594 2.744965 2.170135 1.093038 2.158187 36 H 8.081207 5.685946 5.840075 4.953262 5.697626 37 H 8.535384 6.468704 6.753626 6.299213 7.052407 38 H 9.998890 8.254144 8.482641 8.257796 8.857620 39 H 8.556035 7.242479 6.880332 7.045017 7.164368 40 H 6.799364 5.117491 4.578746 4.582175 4.735838 41 H 3.864703 3.802706 2.723001 3.875158 3.838155 42 H 5.317834 6.094003 5.431359 6.189482 6.109389 43 H 4.862918 5.049457 4.694525 5.099560 5.379515 44 H 2.727595 1.090503 2.193517 2.810902 4.225622 45 H 3.309841 1.091113 2.181691 2.753360 4.188320 46 H 5.988886 4.210987 2.772475 2.166535 1.092402 47 H 6.772835 4.711445 3.507566 2.172246 1.092942 48 H 5.768957 4.233565 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227407 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148603 3.760442 2.481922 3.717113 1.403004 26 C 3.850542 6.217378 5.715527 10.201821 6.704984 27 C 4.868738 7.214200 6.515732 10.418634 7.308207 28 C 6.129054 8.515473 7.875035 11.750644 8.692782 29 C 6.577139 8.977075 8.523887 12.808932 9.494788 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514053 6.830261 6.574604 11.406289 7.713078 32 H 6.759457 7.928142 7.032776 8.803393 7.107619 33 H 5.676761 7.563839 7.156548 11.194094 8.009230 34 H 2.412187 4.131124 3.107941 7.020672 3.706118 35 H 2.121059 4.272495 4.332289 9.781074 5.694193 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746875 2.727981 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175226 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681409 4.593269 2.153017 41 H 4.889135 7.110087 6.236016 9.646333 6.839394 42 H 7.644925 10.048592 9.603845 13.824027 10.567393 43 H 6.510146 8.765874 8.639110 13.541963 9.826088 44 H 3.359007 5.079789 4.953030 9.799781 6.063357 45 H 2.559323 3.872743 3.486415 8.044756 4.415812 46 H 2.756281 4.797669 4.168663 8.517684 5.050024 47 H 2.702897 4.532623 4.420898 9.432833 5.596717 48 H 3.435155 5.726815 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967890 8.999528 8.949005 7.849215 6.649385 27 C 8.626739 9.520293 9.268235 8.057029 6.988826 28 C 10.013036 10.904585 10.627077 9.395071 8.353977 29 C 10.780088 11.772776 11.621963 10.443724 9.319232 30 C 10.267463 11.363525 11.376712 10.291144 9.073511 31 C 8.911926 10.034649 10.110674 9.076482 7.823898 32 H 7.867444 8.299708 8.023350 7.273112 6.785127 33 H 9.013157 9.971211 10.031252 9.140875 8.092036 34 H 5.029533 5.920313 5.767780 4.661054 3.470599 35 H 6.797984 8.064120 8.383644 7.524492 6.151324 36 H 2.940052 4.261549 5.278873 5.290468 4.290568 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173966 8.951187 8.567420 7.305159 6.340686 42 H 11.858647 12.838869 12.658544 11.460488 10.359556 43 H 11.003392 12.152335 12.248319 11.207790 9.956583 44 H 7.008917 8.164298 8.485011 7.726842 6.498069 45 H 5.334542 6.432048 6.740175 6.042647 4.862037 46 H 6.414538 7.393457 7.255441 6.088993 4.861680 47 H 6.811013 7.960328 8.092213 7.109943 5.798126 48 H 7.817978 8.910325 8.888741 7.764262 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506558 5.411287 6.186180 6.971299 7.045979 33 H 3.029873 3.510020 3.877412 3.859446 3.416732 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048136 5.009177 5.062402 4.102054 36 H 7.271800 8.289871 9.586883 10.019057 9.199673 37 H 8.272326 9.073229 10.446627 11.099612 10.462026 38 H 9.975147 10.539339 11.924625 12.764103 12.310560 39 H 8.075050 8.096457 9.378550 10.519673 10.509927 40 H 5.840161 6.067113 7.410095 8.421885 8.264982 41 H 2.147234 1.082981 2.149426 3.407607 3.872095 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084904 44 H 2.739663 3.977909 4.908326 4.960757 4.031267 45 H 3.453177 4.465037 5.683900 6.108659 5.413905 46 H 3.330014 3.685453 4.785987 5.491122 5.257610 47 H 4.009168 4.748930 5.679546 6.002374 5.433429 48 H 2.665078 3.207648 3.966904 4.283432 3.885783 31 32 33 34 35 31 C 0.000000 32 H 6.362709 0.000000 33 H 2.965660 4.162889 0.000000 34 H 4.428251 4.986964 4.937413 0.000000 35 H 2.822265 7.099926 4.713171 3.478063 0.000000 36 H 7.829450 8.733342 8.487918 5.171033 5.219397 37 H 9.082584 8.327706 9.187031 5.558398 6.815496 38 H 10.966884 9.048643 10.807330 6.942566 8.936774 39 H 9.374142 7.326263 9.422380 4.961481 8.060638 40 H 7.073689 6.437677 7.516839 2.702926 5.604247 41 H 3.371254 5.057048 4.095674 3.176299 4.531470 42 H 3.392062 7.728231 4.621480 6.934236 6.071578 43 H 2.137780 7.850340 3.939604 6.552772 4.572899 44 H 2.797602 5.163369 2.683812 3.641949 2.564589 45 H 4.096519 4.613895 3.792838 2.552919 3.055808 46 H 4.260036 7.310681 6.159190 2.615243 3.063802 47 H 4.433245 8.530173 6.745736 3.861946 2.517265 48 H 3.079502 7.764853 5.621627 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304239 4.963954 4.307959 0.000000 40 H 4.757395 4.302303 4.962797 2.477709 0.000000 41 H 8.185290 8.731759 9.991244 7.242779 5.377119 42 H 11.087191 12.184134 13.834683 11.494196 9.442581 43 H 9.715105 11.114763 13.068673 11.478337 9.188122 44 H 5.965670 7.011487 8.965235 8.253510 6.074780 45 H 4.771476 5.428504 7.244078 6.627520 4.575445 46 H 5.813911 6.860715 8.424546 6.308428 3.967545 47 H 5.432657 7.011766 8.900364 7.515205 5.116874 48 H 6.732060 8.111574 9.907310 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465944 5.957383 4.510136 0.000000 45 H 4.539575 7.164289 6.067815 1.773146 0.000000 46 H 3.523811 6.455017 6.092630 4.758723 4.400694 47 H 4.916956 6.925601 6.014273 4.911073 4.845058 48 H 3.563135 5.188297 4.585994 4.420075 4.745784 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326968 0.0737466 0.0661747 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572507705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028435062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000008 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2791 2716. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1394 610. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000113 -0.000003018 -0.000001944 2 9 -0.000000427 -0.000001618 -0.000001066 3 9 0.000002245 0.000002588 0.000001197 4 8 0.000000545 0.000000910 0.000000296 5 7 -0.000002114 0.000000954 0.000000701 6 7 -0.000002215 0.000001310 0.000001339 7 7 -0.000002912 0.000002237 0.000001821 8 7 0.000000211 -0.000000824 -0.000000803 9 7 0.000000169 0.000001982 0.000001292 10 6 -0.000002627 0.000002296 0.000001930 11 6 -0.000002465 0.000000971 0.000001204 12 6 -0.000001421 -0.000000425 -0.000000034 13 6 0.000000152 -0.000000104 -0.000000266 14 6 0.000000683 -0.000001335 -0.000000828 15 6 0.000002281 -0.000001077 -0.000001052 16 6 0.000000313 -0.000001616 -0.000001297 17 6 -0.000000417 -0.000002527 -0.000001639 18 6 0.000000151 -0.000001502 -0.000000524 19 6 0.000000083 0.000001454 0.000000815 20 6 0.000000023 -0.000000640 -0.000000343 21 6 -0.000000677 -0.000001038 -0.000000684 22 6 -0.000000619 -0.000000387 -0.000000124 23 6 0.000000030 0.000000736 0.000000577 24 6 0.000000813 0.000001104 0.000000518 25 6 0.000000716 0.000000427 0.000000139 26 6 0.000000615 0.000000171 -0.000000093 27 6 0.000001063 0.000001269 0.000000657 28 6 0.000001316 0.000001550 0.000000970 29 6 0.000001190 0.000000852 0.000000233 30 6 0.000000423 -0.000000235 -0.000000152 31 6 0.000000131 -0.000000618 -0.000000221 32 1 -0.000002980 0.000003053 0.000002447 33 1 -0.000002212 0.000000671 0.000000957 34 1 0.000000621 0.000000385 0.000000214 35 1 0.000000391 -0.000002050 -0.000001307 36 1 -0.000000668 -0.000003150 -0.000001813 37 1 -0.000001289 -0.000001867 -0.000000960 38 1 -0.000001219 -0.000000654 -0.000000220 39 1 0.000001394 0.000001944 0.000001006 40 1 0.000001339 0.000000724 0.000000203 41 1 0.000001429 0.000001845 0.000000893 42 1 0.000001359 0.000001131 0.000000456 43 1 0.000000116 -0.000000815 -0.000000574 44 1 -0.000001809 -0.000001112 -0.000000286 45 1 -0.000001682 -0.000000556 -0.000000071 46 1 0.000002713 -0.000000448 -0.000000771 47 1 0.000002751 -0.000001958 -0.000001731 48 1 0.000002600 -0.000000990 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000058 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 103 DE= -4.27D-11 DEPred=-6.27D-12 R= 6.82D+00 Trust test= 6.82D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00239 0.00295 0.00328 0.00455 0.00715 Eigenvalues --- 0.00893 0.00971 0.01512 0.01610 0.01657 Eigenvalues --- 0.01814 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02240 0.02242 0.02296 0.02320 0.02449 Eigenvalues --- 0.02494 0.02647 0.03075 0.03432 0.04687 Eigenvalues --- 0.04840 0.04893 0.05307 0.05523 0.05562 Eigenvalues --- 0.05638 0.06070 0.06412 0.06748 0.07277 Eigenvalues --- 0.07406 0.08508 0.08522 0.09367 0.12794 Eigenvalues --- 0.15272 0.15709 0.15830 0.15916 0.15990 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16020 Eigenvalues --- 0.16044 0.16119 0.16188 0.17116 0.18603 Eigenvalues --- 0.19283 0.20678 0.21425 0.22015 0.22191 Eigenvalues --- 0.22748 0.22982 0.23478 0.23841 0.24042 Eigenvalues --- 0.24387 0.24724 0.24960 0.24972 0.25086 Eigenvalues --- 0.25266 0.25465 0.25834 0.26038 0.27875 Eigenvalues --- 0.28034 0.29392 0.29791 0.30261 0.30674 Eigenvalues --- 0.31899 0.33781 0.34387 0.34473 0.34583 Eigenvalues --- 0.34622 0.34863 0.34874 0.34990 0.35300 Eigenvalues --- 0.35367 0.35391 0.35416 0.35433 0.35456 Eigenvalues --- 0.35659 0.35921 0.36134 0.36781 0.37124 Eigenvalues --- 0.41186 0.41512 0.42313 0.42487 0.42959 Eigenvalues --- 0.43303 0.43856 0.45383 0.46338 0.46619 Eigenvalues --- 0.46815 0.47003 0.47266 0.47385 0.47823 Eigenvalues --- 0.48302 0.48496 0.49487 0.51720 0.52430 Eigenvalues --- 0.53521 0.54279 0.55490 0.56252 0.59615 Eigenvalues --- 0.63916 0.67685 1.25897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.02789845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38626027D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 -0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.042343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706576 2 9 0 -2.013902 10.796822 2.824170 3 9 0 2.464223 9.475800 0.054685 4 8 0 1.049264 8.394190 4.507854 5 7 0 1.082882 11.160500 5.095209 6 7 0 2.109130 10.876171 5.923567 7 7 0 2.699882 12.491257 4.453077 8 7 0 -0.529463 7.361480 6.476717 9 7 0 3.814892 4.263596 11.912353 10 6 0 3.051021 11.701029 5.500383 11 6 0 1.453052 12.115840 4.224253 12 6 0 -0.144419 10.404213 5.144753 13 6 0 -0.083992 9.167699 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376695 7.099892 3.447590 16 6 0 -1.519712 7.874378 5.800287 17 6 0 -2.201391 7.296836 8.062145 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735893 11.210895 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089879 6.417068 10.052484 22 6 0 0.857220 5.852485 10.892013 23 6 0 2.034407 5.315560 10.349295 24 6 0 2.251689 5.350570 8.964498 25 6 0 1.295005 5.914465 8.134173 26 6 0 0.063131 9.644427 2.769080 27 6 0 1.203944 9.323247 2.033709 28 6 0 1.350987 9.800105 0.739062 29 6 0 0.394717 10.599315 0.128562 30 6 0 -0.748827 10.926075 0.851649 31 6 0 -0.893628 10.448151 2.145100 32 1 0 4.024545 11.737376 5.970429 33 1 0 0.791162 12.502617 3.462583 34 1 0 0.849607 7.941600 5.352551 35 1 0 -2.242405 8.956946 4.125577 36 1 0 -2.739527 7.104585 8.979827 37 1 0 -0.985646 6.851678 10.484773 38 1 0 0.697447 5.832029 11.965097 39 1 0 3.163574 4.934074 8.548900 40 1 0 1.454369 5.936692 7.061479 41 1 0 1.972796 8.705783 2.481430 42 1 0 0.543997 10.955181 -0.885121 43 1 0 -1.529215 11.547652 0.425440 44 1 0 -0.975085 11.056994 4.874441 45 1 0 -0.276057 10.079112 6.177956 46 1 0 -0.498532 6.482908 3.651313 47 1 0 -2.273878 6.495022 3.601592 48 1 0 -1.346510 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796113 0.000000 5 N 5.414366 3.857453 5.491192 2.828177 0.000000 6 N 5.918664 5.158677 6.044080 3.047587 1.349151 7 N 7.604251 5.267277 5.338011 4.417409 2.190420 8 N 2.553787 5.229363 7.394255 2.726773 4.352100 9 N 9.344814 12.619547 13.022890 8.918358 10.074950 10 C 7.199031 5.799409 5.911987 3.990905 2.080843 11 C 6.558809 3.964821 5.037615 3.754218 1.344717 12 C 4.052408 3.005697 5.794459 2.422955 1.442461 13 C 4.016650 2.878459 4.879974 1.405081 2.474908 14 C 2.854010 2.985707 5.900316 2.441686 3.831635 15 C 3.744834 3.802891 5.648840 2.946972 5.025208 16 C 1.735255 4.200259 7.172742 2.922366 4.250791 17 C 1.714922 6.302495 9.520255 4.940033 5.875122 18 C 2.541726 6.310524 8.754308 4.025744 5.293925 19 C 8.184068 11.505282 12.133925 7.885542 9.078214 20 C 3.979944 7.583908 9.423986 4.683237 5.988818 21 C 4.700435 8.667908 10.762679 5.995797 6.960610 22 C 6.075047 9.888373 11.539435 6.874201 7.863135 23 C 6.759568 10.151874 11.111766 6.676144 7.916701 24 C 6.290302 9.249895 9.820767 5.529116 7.077627 25 C 4.973004 7.936146 8.906643 4.399956 6.066398 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926739 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994057 6.873603 6.522680 4.708324 3.122848 33 H 6.728615 3.344502 4.855360 4.247161 2.133505 34 H 4.076664 4.769139 5.747010 0.978883 3.237586 35 H 2.859032 2.265176 6.244495 3.361237 4.105286 36 H 2.451018 7.214656 10.599992 6.001379 6.793491 37 H 4.426877 8.677921 11.294881 6.499520 7.203621 38 H 6.776610 10.749751 12.580003 7.892966 8.702674 39 H 7.115644 9.692812 9.657539 5.724750 7.417928 40 H 4.911214 7.321514 7.914560 3.567129 5.593961 41 H 6.561618 4.514828 2.592975 2.248643 3.694512 42 H 8.887388 4.508521 2.599822 5.991506 6.008069 43 H 7.368714 2.559799 4.514153 5.767060 5.364669 44 H 4.108306 2.313102 6.128544 3.364951 2.072361 45 H 3.472942 3.844879 6.735544 2.717476 2.046572 46 H 4.221832 4.646544 5.538145 2.604292 5.144471 47 H 3.518554 4.379208 6.626854 3.933373 5.938470 48 H 4.646109 3.475038 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390494 0.000000 9 N 9.083024 11.161472 7.616853 0.000000 10 C 1.321603 1.358164 5.710059 9.849480 0.000000 11 C 2.203381 1.322076 5.622090 11.240236 2.086644 12 C 2.430593 3.595027 3.343742 9.959103 3.466849 13 C 3.268308 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019126 5.691197 15 C 5.704536 6.833470 3.156239 10.327118 6.707391 16 C 4.711099 6.398087 1.304306 8.879927 5.968651 17 C 5.997145 8.001866 2.305017 7.760174 7.317606 18 C 5.207991 7.321521 1.376173 6.856096 6.512306 19 C 8.153599 10.291437 6.471179 1.163359 9.006902 20 C 5.575680 7.805395 2.454857 5.389448 6.798412 21 C 6.462754 8.719628 3.724413 4.831542 7.648994 22 C 7.175664 9.430197 4.867730 3.509057 8.251540 23 C 7.107253 9.311224 5.075045 2.592278 8.082058 24 C 6.308711 8.458322 4.238823 3.509268 7.277867 25 C 5.492549 7.666704 2.858268 4.832168 6.595814 26 C 3.956526 4.229982 4.394268 11.252933 4.540607 27 C 4.285082 4.257636 5.156893 11.401961 4.591663 28 C 5.348999 4.780766 6.511810 12.710869 5.401277 29 C 6.049624 5.253062 7.185872 13.809296 6.093126 30 C 5.821921 5.226248 6.663022 13.695084 6.053934 31 C 4.845263 4.734380 5.331328 12.482712 5.328028 32 H 2.100639 2.150681 6.335912 9.550277 1.081672 33 H 3.230915 2.150446 6.104125 12.182898 3.146765 34 H 3.244096 4.993191 1.871397 8.084036 4.359057 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861127 8.893530 3.349020 7.722133 8.170941 37 H 6.824864 9.042640 4.066019 5.637492 8.040835 38 H 7.996017 10.236480 5.828108 3.490162 9.043063 39 H 6.581241 8.608240 4.881062 3.490927 7.422789 40 H 5.110969 7.163616 2.511486 5.648211 6.181739 41 H 4.071545 4.329649 4.902119 10.586248 4.387270 42 H 6.986710 5.958500 8.262183 14.807140 6.900443 43 H 6.627054 5.915869 7.425732 14.613902 6.837918 44 H 3.262782 3.967373 4.052492 10.891572 4.125059 45 H 2.527674 4.201175 2.745723 9.134517 3.762867 46 H 5.591404 6.853681 2.959013 9.579967 6.576258 47 H 6.617915 7.836974 3.472763 10.541401 7.685211 48 H 6.028815 6.809966 4.157434 11.270752 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544878 1.562855 0.000000 15 C 5.811231 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732663 4.781257 3.914684 4.691805 18 C 6.620005 4.331806 4.226514 3.661933 4.345186 19 C 10.281997 8.883463 8.850534 8.888887 9.227827 20 C 7.321856 5.299507 5.225499 4.916065 5.463556 21 C 8.296078 6.323458 6.462048 6.129623 6.763636 22 C 9.167533 7.399494 7.522734 7.323845 7.871839 23 C 9.170492 7.597956 7.554991 7.514544 7.902720 24 C 8.299194 6.772820 6.532831 6.569519 6.830928 25 C 7.332769 5.582688 5.284211 5.209738 5.523339 26 C 3.187050 2.502834 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631768 3.688098 28 C 4.185642 4.691620 3.804263 4.784179 4.697608 29 C 4.493840 5.048852 4.347037 5.135733 5.138075 30 C 4.199793 4.366737 3.844403 4.425716 4.666135 31 C 3.551192 3.092113 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157494 6.596032 7.552772 33 H 1.080664 2.847509 3.526880 4.801231 5.821449 34 H 4.365945 2.663782 1.921354 2.471825 3.048569 35 H 4.862587 2.744968 2.170135 1.093037 2.158187 36 H 8.081205 5.685941 5.840073 4.953262 5.697629 37 H 8.535383 6.468692 6.753621 6.299212 7.052409 38 H 9.998894 8.254132 8.482636 8.257795 8.857622 39 H 8.556063 7.242476 6.880333 7.045018 7.164369 40 H 6.799391 5.117491 4.578749 4.582176 4.735837 41 H 3.864719 3.802704 2.723000 3.875159 3.838156 42 H 5.317820 6.094002 5.431360 6.189484 6.109394 43 H 4.862893 5.049458 4.694526 5.099561 5.379519 44 H 2.727590 1.090503 2.193517 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988895 4.210985 2.772474 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715528 10.201820 6.704984 27 C 4.868739 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750645 8.692783 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201986 7.933821 12.641437 9.044799 31 C 4.514053 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928174 7.032808 8.803436 7.107658 33 H 5.676759 7.563828 7.156548 11.194108 8.009235 34 H 2.412190 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824474 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026898 2.681408 4.593270 2.153017 41 H 4.889136 7.110087 6.236018 9.646334 6.839395 42 H 7.644927 10.048593 9.603846 13.824027 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826087 44 H 3.358995 5.079771 4.953014 9.799765 6.063340 45 H 2.559328 3.872743 3.486410 8.044739 4.415801 46 H 2.756281 4.797671 4.168665 8.517687 5.050026 47 H 2.702897 4.532626 4.420900 9.432836 5.596719 48 H 3.435155 5.726817 5.396809 10.189070 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999525 8.949005 7.849216 6.649387 27 C 8.626737 9.520292 9.268236 8.057032 6.988830 28 C 10.013034 10.904583 10.627078 9.395074 8.353981 29 C 10.780086 11.772773 11.621964 10.443727 9.319235 30 C 10.267460 11.363522 11.376711 10.291146 9.073513 31 C 8.911922 10.034645 10.110672 9.076483 7.823900 32 H 7.867486 8.299752 8.023393 7.273153 6.785165 33 H 9.013153 9.971211 10.031263 9.140896 8.092055 34 H 5.029533 5.920313 5.767781 4.661055 3.470602 35 H 6.797983 8.064119 8.383643 7.524492 6.151325 36 H 2.940052 4.261549 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305163 6.340690 42 H 11.858645 12.838867 12.658545 11.460492 10.359560 43 H 11.003388 12.152332 12.248317 11.207791 9.956585 44 H 7.008896 8.164278 8.484995 7.726830 6.498058 45 H 5.334529 6.432032 6.740159 6.042634 4.862027 46 H 6.414540 7.393460 7.255443 6.088994 4.861681 47 H 6.811016 7.960332 8.092215 7.109943 5.798126 48 H 7.817979 8.910326 8.888742 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411245 6.186124 6.971244 7.045935 33 H 3.029889 3.510052 3.877440 3.859459 3.416728 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048136 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199672 37 H 8.272321 9.073226 10.446624 11.099608 10.462021 38 H 9.975143 10.539336 11.924622 12.764099 12.310555 39 H 8.075054 8.096462 9.378555 10.519678 10.509931 40 H 5.840166 6.067119 7.410102 8.421892 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977914 4.908333 4.960765 4.031276 45 H 3.453177 4.465032 5.683896 6.108659 5.413908 46 H 3.330015 3.685456 4.785992 5.491127 5.257614 47 H 4.009170 4.748932 5.679551 6.002380 5.433434 48 H 2.665080 3.207651 3.966909 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965655 4.162889 0.000000 34 H 4.428251 4.986974 4.937435 0.000000 35 H 2.822265 7.099925 4.713160 3.478064 0.000000 36 H 7.829449 8.733378 8.487903 5.171036 5.219397 37 H 9.082578 8.327746 9.187018 5.558398 6.815494 38 H 10.966879 9.048687 10.807325 6.942565 8.936773 39 H 9.374145 7.326302 9.422409 4.961482 8.060639 40 H 7.073693 6.437711 7.516865 2.702930 5.604248 41 H 3.371253 5.057009 4.095713 3.176297 4.531470 42 H 3.392062 7.728169 4.621491 6.934235 6.071579 43 H 2.137780 7.850296 3.939587 6.552772 4.572900 44 H 2.797611 5.163372 2.683803 3.641946 2.564585 45 H 4.096524 4.613901 3.792833 2.552914 3.055820 46 H 4.260039 7.310674 6.159207 2.615239 3.063802 47 H 4.433248 8.530170 6.745739 3.861944 2.517265 48 H 3.079506 7.764835 5.621637 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963954 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731757 9.991242 7.242785 5.377126 42 H 11.087191 12.184130 13.834679 11.494201 9.442588 43 H 9.715103 11.114756 13.068667 11.478340 9.188126 44 H 5.965650 7.011463 8.965212 8.253502 6.074774 45 H 4.771475 5.428491 7.244062 6.627507 4.575438 46 H 5.813915 6.860718 8.424549 6.308429 3.967545 47 H 5.432661 7.011770 8.900368 7.515205 5.116873 48 H 6.732062 8.111575 9.907312 8.017846 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957392 4.510145 0.000000 45 H 4.539567 7.164289 6.067821 1.773145 0.000000 46 H 3.523813 6.455023 6.092635 4.758719 4.400693 47 H 4.916957 6.925607 6.014278 4.911069 4.845064 48 H 3.563136 5.188304 4.586000 4.420076 4.745788 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574359233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030286276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2793 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2428 95. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000249 -0.000003007 -0.000001868 2 9 -0.000000485 -0.000001618 -0.000000875 3 9 0.000002100 0.000002610 0.000001297 4 8 0.000000677 0.000000608 0.000000437 5 7 -0.000002018 0.000000694 0.000000785 6 7 -0.000002290 0.000001520 0.000001293 7 7 -0.000002794 0.000002157 0.000001809 8 7 0.000000511 -0.000000851 -0.000000654 9 7 0.000000164 0.000001988 0.000001267 10 6 -0.000002732 0.000002261 0.000002014 11 6 -0.000002402 0.000001102 0.000001149 12 6 -0.000001441 -0.000000356 0.000000015 13 6 0.000000095 -0.000000148 -0.000000141 14 6 0.000000779 -0.000001310 -0.000000968 15 6 0.000002321 -0.000001175 -0.000001164 16 6 0.000000440 -0.000001663 -0.000001007 17 6 -0.000000370 -0.000002523 -0.000001531 18 6 0.000000002 -0.000001371 -0.000000983 19 6 -0.000000088 0.000001533 0.000000732 20 6 0.000000036 -0.000000670 -0.000000491 21 6 -0.000000673 -0.000001066 -0.000000457 22 6 -0.000000563 -0.000000404 -0.000000159 23 6 0.000000171 0.000000678 0.000000463 24 6 0.000000794 0.000001108 0.000000715 25 6 0.000000821 0.000000417 0.000000154 26 6 0.000000450 0.000000172 0.000000029 27 6 0.000001175 0.000001259 0.000000593 28 6 0.000001486 0.000001560 0.000000711 29 6 0.000001105 0.000000843 0.000000345 30 6 0.000000437 -0.000000235 -0.000000248 31 6 0.000000151 -0.000000565 -0.000000347 32 1 -0.000003003 0.000003081 0.000002487 33 1 -0.000002316 0.000000694 0.000000810 34 1 0.000000536 0.000000488 0.000000188 35 1 0.000000344 -0.000001960 -0.000001339 36 1 -0.000000722 -0.000003132 -0.000001880 37 1 -0.000001314 -0.000001869 -0.000000956 38 1 -0.000001243 -0.000000653 -0.000000229 39 1 0.000001352 0.000001965 0.000000985 40 1 0.000001331 0.000000711 0.000000213 41 1 0.000001466 0.000001837 0.000000901 42 1 0.000001360 0.000001117 0.000000474 43 1 0.000000162 -0.000000843 -0.000000562 44 1 -0.000001849 -0.000000969 -0.000000359 45 1 -0.000001721 -0.000000669 -0.000000120 46 1 0.000002697 -0.000000434 -0.000000750 47 1 0.000002715 -0.000001940 -0.000001703 48 1 0.000002595 -0.000000972 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000040 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 104 DE= 4.05D-11 DEPred=-8.04D-12 R=-5.03D+00 Trust test=-5.03D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00220 0.00288 0.00322 0.00456 0.00713 Eigenvalues --- 0.00883 0.00977 0.01527 0.01611 0.01657 Eigenvalues --- 0.01815 0.01909 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02173 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02237 Eigenvalues --- 0.02239 0.02243 0.02294 0.02322 0.02465 Eigenvalues --- 0.02493 0.02611 0.03075 0.03437 0.04686 Eigenvalues --- 0.04836 0.04886 0.05311 0.05531 0.05573 Eigenvalues --- 0.05639 0.06079 0.06475 0.06751 0.07287 Eigenvalues --- 0.07405 0.08476 0.08545 0.09377 0.12827 Eigenvalues --- 0.15326 0.15782 0.15836 0.15919 0.15991 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16022 Eigenvalues --- 0.16047 0.16120 0.16194 0.17142 0.18618 Eigenvalues --- 0.19509 0.20715 0.21463 0.22022 0.22224 Eigenvalues --- 0.22815 0.22983 0.23483 0.23847 0.24018 Eigenvalues --- 0.24408 0.24743 0.24966 0.24993 0.25086 Eigenvalues --- 0.25275 0.25509 0.25829 0.26015 0.27884 Eigenvalues --- 0.27989 0.29351 0.29796 0.30258 0.30706 Eigenvalues --- 0.31977 0.33784 0.34404 0.34469 0.34602 Eigenvalues --- 0.34649 0.34867 0.34879 0.34992 0.35303 Eigenvalues --- 0.35367 0.35391 0.35426 0.35434 0.35457 Eigenvalues --- 0.35660 0.35921 0.36148 0.36764 0.37145 Eigenvalues --- 0.41064 0.41481 0.42304 0.42515 0.42974 Eigenvalues --- 0.43213 0.43965 0.45382 0.46480 0.46659 Eigenvalues --- 0.46847 0.47123 0.47250 0.47451 0.47832 Eigenvalues --- 0.48305 0.48569 0.49430 0.52002 0.52523 Eigenvalues --- 0.53658 0.54264 0.55580 0.56287 0.59809 Eigenvalues --- 0.64149 0.67637 1.25860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.14506835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19625672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 -0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 -0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 -0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 -0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 -0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10987 0.00000 0.00000 0.00000 0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D11 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D12 -3.05390 -0.00000 0.00000 -0.00000 -0.00000 -3.05390 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09594 D14 -1.55408 -0.00000 0.00000 -0.00002 -0.00002 -1.55410 D15 2.58968 -0.00000 0.00000 -0.00002 -0.00002 2.58966 D16 0.54081 -0.00000 0.00000 -0.00002 -0.00002 0.54079 D17 1.48016 -0.00000 0.00000 -0.00002 -0.00002 1.48015 D18 -0.65927 -0.00000 0.00000 -0.00002 -0.00002 -0.65928 D19 -2.70814 -0.00000 0.00000 -0.00002 -0.00002 -2.70815 D20 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D23 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D24 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D25 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13812 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-0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.323240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013904 10.796825 2.824169 3 9 0 2.464210 9.475789 0.054674 4 8 0 1.049263 8.394197 4.507854 5 7 0 1.082885 11.160498 5.095214 6 7 0 2.109115 10.876175 5.923598 7 7 0 2.699907 12.491235 4.453094 8 7 0 -0.529461 7.361488 6.476718 9 7 0 3.814897 4.263600 11.912349 10 6 0 3.051020 11.701020 5.500419 11 6 0 1.453079 12.115822 4.224250 12 6 0 -0.144422 10.404221 5.144748 13 6 0 -0.083993 9.167704 4.205084 14 6 0 -1.387621 8.322165 4.372804 15 6 0 -1.376699 7.099896 3.447591 16 6 0 -1.519711 7.874384 5.800287 17 6 0 -2.201390 7.296835 8.062144 18 6 0 -0.888185 7.035691 7.764750 19 6 0 3.015962 4.735897 11.210892 20 6 0 0.111702 6.450425 8.664227 21 6 0 -0.089883 6.417056 10.052481 22 6 0 0.857217 5.852474 10.892010 23 6 0 2.034411 5.315564 10.349293 24 6 0 2.251700 5.350590 8.964497 25 6 0 1.295015 5.914484 8.134172 26 6 0 0.063127 9.644428 2.769076 27 6 0 1.203937 9.323244 2.033703 28 6 0 1.350977 9.800098 0.739054 29 6 0 0.394706 10.599307 0.128554 30 6 0 -0.748835 10.926071 0.851643 31 6 0 -0.893633 10.448151 2.145097 32 1 0 4.024534 11.737369 5.970485 33 1 0 0.791207 12.502591 3.462561 34 1 0 0.849606 7.941609 5.352552 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739528 7.104580 8.979824 37 1 0 -0.985656 6.851654 10.484770 38 1 0 0.697438 5.832006 11.965093 39 1 0 3.163591 4.934106 8.548900 40 1 0 1.454385 5.936722 7.061480 41 1 0 1.972790 8.705781 2.481423 42 1 0 0.543983 10.955169 -0.885131 43 1 0 -1.529224 11.547647 0.425435 44 1 0 -0.975081 11.057006 4.874428 45 1 0 -0.276070 10.079121 6.177950 46 1 0 -0.498535 6.482912 3.651312 47 1 0 -2.273882 6.495026 3.601595 48 1 0 -1.346516 7.412873 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241510 4.796116 0.000000 5 N 5.414366 3.857461 5.491206 2.828170 0.000000 6 N 5.918650 5.158686 6.044124 3.047595 1.349150 7 N 7.604252 5.267299 5.338030 4.417391 2.190420 8 N 2.553787 5.229362 7.394253 2.726771 4.352091 9 N 9.344814 12.619547 13.022892 8.918358 10.074941 10 C 7.199021 5.799425 5.912033 3.990902 2.080843 11 C 6.558818 3.964839 5.037611 3.754196 1.344717 12 C 4.052413 3.005693 5.794463 2.422955 1.442461 13 C 4.016652 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900313 2.441686 3.831634 15 C 3.744830 3.802890 5.648834 2.946975 5.025207 16 C 1.735255 4.200259 7.172739 2.922364 4.250786 17 C 1.714922 6.302497 9.520254 4.940033 5.875120 18 C 2.541726 6.310524 8.754307 4.025744 5.293919 19 C 8.184067 11.505282 12.133927 7.885542 9.078205 20 C 3.979944 7.583909 9.423986 4.683236 5.988809 21 C 4.700435 8.667914 10.762684 5.995801 6.960613 22 C 6.075046 9.888378 11.539440 6.874204 7.863135 23 C 6.759568 10.151875 11.111767 6.676144 7.916691 24 C 6.290302 9.249891 9.820762 5.529111 7.077607 25 C 4.973004 7.936141 8.906638 4.399949 6.066377 26 C 5.254861 2.375945 3.627894 2.357730 2.957920 27 C 6.423559 3.626400 2.351194 2.647353 3.572535 28 C 7.602522 4.082106 1.346418 4.033788 4.571509 29 C 7.848566 3.620325 2.355970 4.946638 5.045417 30 C 6.926739 2.346905 3.614158 4.797022 4.627964 31 C 5.594080 1.355625 4.073139 3.684589 3.621775 32 H 7.994039 6.873621 6.522743 4.708326 3.122847 33 H 6.728634 3.344523 4.855323 4.247132 2.133505 34 H 4.076662 4.769137 5.747013 0.978883 3.237574 35 H 2.859032 2.265175 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001380 6.793490 37 H 4.426877 8.677931 11.294891 6.499528 7.203633 38 H 6.776609 10.749758 12.580012 7.892972 8.702680 39 H 7.115645 9.692805 9.657530 5.724741 7.417900 40 H 4.911216 7.321505 7.914548 3.567116 5.593930 41 H 6.561617 4.514828 2.592975 2.248646 3.694519 42 H 8.887387 4.508521 2.599822 5.991508 6.008086 43 H 7.368714 2.559799 4.514153 5.767061 5.364684 44 H 4.108323 2.313095 6.128539 3.364951 2.072362 45 H 3.472939 3.844868 6.735551 2.717480 2.046571 46 H 4.221828 4.646542 5.538138 2.604295 5.144469 47 H 3.518548 4.379207 6.626847 3.933375 5.938469 48 H 4.646105 3.475037 4.927577 3.338101 5.216050 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429566 6.390476 0.000000 9 N 9.083005 11.161437 7.616852 0.000000 10 C 1.321603 1.358164 5.710039 9.849445 0.000000 11 C 2.203381 1.322076 5.622078 11.240215 2.086644 12 C 2.430592 3.595027 3.343744 9.959109 3.466848 13 C 3.268316 4.342518 2.936185 9.932448 4.233662 14 C 4.599467 5.839134 2.466940 10.019126 5.691196 15 C 5.704542 6.833468 3.156240 10.327118 6.707395 16 C 4.711087 6.398080 1.304307 8.879927 5.968639 17 C 5.997125 8.001859 2.305017 7.760174 7.317588 18 C 5.207972 7.321505 1.376173 6.856095 6.512282 19 C 8.153579 10.291403 6.471179 1.163359 9.006867 20 C 5.575659 7.805372 2.454857 5.389448 6.798383 21 C 6.462740 8.719617 3.724415 4.831541 7.648975 22 C 7.175650 9.430180 4.867731 3.509057 8.251516 23 C 7.107232 9.311192 5.075045 2.592278 8.082024 24 C 6.308684 8.458278 4.238822 3.509268 7.277823 25 C 5.492520 7.666662 2.858267 4.832167 6.595772 26 C 3.956548 4.229992 4.394267 11.252934 4.540629 27 C 4.285116 4.257646 5.156892 11.401963 4.591694 28 C 5.349038 4.780787 6.511809 12.710871 5.401320 29 C 6.049660 5.253093 7.185871 13.809298 6.093169 30 C 5.821949 5.226281 6.663021 13.695086 6.053971 31 C 4.845283 4.734403 5.331327 12.482714 5.328054 32 H 2.100639 2.150681 6.335888 9.550231 1.081672 33 H 3.230915 2.150446 6.104117 12.182881 3.146765 34 H 3.244092 4.993168 1.871394 8.084037 4.359043 35 H 5.084490 6.084808 3.317761 10.924846 6.118861 36 H 6.861107 8.893525 3.349020 7.722134 8.170921 37 H 6.824857 9.042642 4.066021 5.637492 8.040825 38 H 7.996008 10.236471 5.828109 3.490161 9.043046 39 H 6.581209 8.608184 4.881061 3.490927 7.422738 40 H 5.110934 7.163564 2.511483 5.648211 6.181690 41 H 4.071579 4.329647 4.902118 10.586250 4.387297 42 H 6.986749 5.958536 8.262181 14.807142 6.900491 43 H 6.627079 5.915906 7.425731 14.613904 6.837955 44 H 3.262779 3.967376 4.052501 10.891583 4.125058 45 H 2.527667 4.201174 2.745724 9.134530 3.762862 46 H 5.591412 6.853673 2.959015 9.579968 6.576260 47 H 6.617917 7.836973 3.472764 10.541400 7.685212 48 H 6.028828 6.809969 4.157435 11.270753 6.880035 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324809 1.554218 0.000000 14 C 4.741675 2.544877 1.562854 0.000000 15 C 5.811227 3.913747 2.553569 1.532997 0.000000 16 C 5.413979 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732670 4.781259 3.914684 4.691802 18 C 6.619999 4.331811 4.226515 3.661933 4.345185 19 C 10.281977 8.883469 8.850536 8.888887 9.227828 20 C 7.321844 5.299512 5.225501 4.916065 5.463556 21 C 8.296079 6.323472 6.462055 6.129625 6.763634 22 C 9.167530 7.399507 7.522740 7.323847 7.871837 23 C 9.170474 7.597962 7.554993 7.514544 7.902721 24 C 8.299163 6.772818 6.532828 6.569518 6.830930 25 C 7.332739 5.582685 5.284207 5.209737 5.523342 26 C 3.187050 2.502834 1.520207 2.534757 3.001354 27 C 3.557957 3.558818 2.529398 3.631766 3.688094 28 C 4.185642 4.691623 3.804264 4.784176 4.697603 29 C 4.493851 5.048853 4.347037 5.135730 5.138069 30 C 4.199811 4.366737 3.844403 4.425714 4.666130 31 C 3.551206 3.092112 2.557070 3.118737 3.625004 32 H 3.131285 4.454135 5.157501 6.596032 7.552779 33 H 1.080664 2.847510 3.526866 4.801229 5.821440 34 H 4.365924 2.663781 1.921354 2.471824 3.048572 35 H 4.862593 2.744965 2.170135 1.093037 2.158187 36 H 8.081211 5.685948 5.840076 4.953261 5.697625 37 H 8.535397 6.468713 6.753632 6.299215 7.052406 38 H 9.998899 8.254149 8.482645 8.257798 8.857620 39 H 8.556021 7.242469 6.880327 7.045016 7.164372 40 H 6.799349 5.117479 4.578740 4.582174 4.735843 41 H 3.864702 3.802707 2.723001 3.875157 3.838153 42 H 5.317833 6.094004 5.431359 6.189481 6.109388 43 H 4.862916 5.049457 4.694525 5.099560 5.379515 44 H 2.727596 1.090503 2.193518 2.810902 4.225622 45 H 3.309841 1.091112 2.181690 2.753360 4.188320 46 H 5.988884 4.210987 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716784 1.403211 22 C 5.971897 4.410147 3.771762 2.451246 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704985 27 C 4.868738 7.214200 6.515733 10.418636 7.308208 28 C 6.129054 8.515473 7.875036 11.750646 8.692783 29 C 6.577139 8.977076 8.523887 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514052 6.830261 6.574604 11.406288 7.713078 32 H 6.759458 7.928147 7.032778 8.803390 7.107621 33 H 5.676760 7.563841 7.156548 11.194091 8.009230 34 H 2.412187 4.131126 3.107942 7.020672 3.706120 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215541 6.611655 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175226 5.882383 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644925 10.048592 9.603845 13.824029 10.567394 43 H 6.510145 8.765874 8.639110 13.541962 9.826088 44 H 3.359006 5.079789 4.953028 9.799776 6.063354 45 H 2.559324 3.872746 3.486414 8.044751 4.415810 46 H 2.756281 4.797668 4.168664 8.517687 5.050026 47 H 2.702896 4.532620 4.420897 9.432835 5.596717 48 H 3.435155 5.726814 5.396808 10.189071 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849213 6.649383 27 C 8.626743 9.520298 9.268237 8.057028 6.988824 28 C 10.013040 10.904589 10.627079 9.395070 8.353975 29 C 10.780092 11.772779 11.621965 10.443723 9.319230 30 C 10.267466 11.363528 11.376713 10.291142 9.073509 31 C 8.911928 10.034651 10.110674 9.076479 7.823896 32 H 7.867455 8.299717 8.023348 7.273101 6.785116 33 H 9.013162 9.971215 10.031250 9.140867 8.092028 34 H 5.029537 5.920316 5.767781 4.661052 3.470597 35 H 6.797985 8.064120 8.383644 7.524491 6.151323 36 H 2.940051 4.261549 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951192 8.567423 7.305159 6.340685 42 H 11.858651 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152337 12.248319 11.207787 9.956580 44 H 7.008919 8.164298 8.485007 7.726834 6.498061 45 H 5.334546 6.432049 6.740170 6.042638 4.862028 46 H 6.414538 7.393458 7.255444 6.088997 4.861684 47 H 6.811010 7.960327 8.092215 7.109947 5.798130 48 H 7.817978 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506557 5.411286 6.186179 6.971298 7.045978 33 H 3.029871 3.510019 3.877410 3.859445 3.416730 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048135 5.009176 5.062401 4.102053 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272332 9.073236 10.446634 11.099618 10.462031 38 H 9.975151 10.539345 11.924631 12.764108 12.310563 39 H 8.075046 8.096454 9.378547 10.519669 10.509923 40 H 5.840155 6.067108 7.410090 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739664 3.977910 4.908328 4.960759 4.031269 45 H 3.453177 4.465037 5.683900 6.108660 5.413905 46 H 3.330013 3.685452 4.785986 5.491121 5.257609 47 H 4.009168 4.748929 5.679545 6.002374 5.433430 48 H 2.665079 3.207647 3.966903 4.283432 3.885783 31 32 33 34 35 31 C 0.000000 32 H 6.362708 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986963 4.937411 0.000000 35 H 2.822264 7.099926 4.713170 3.478063 0.000000 36 H 7.829450 8.733349 8.487921 5.171035 5.219397 37 H 9.082588 8.327724 9.187043 5.558404 6.815498 38 H 10.966888 9.048657 10.807337 6.942570 8.936775 39 H 9.374137 7.326243 9.422368 4.961476 8.060636 40 H 7.073684 6.437658 7.516825 2.702918 5.604245 41 H 3.371253 5.057048 4.095673 3.176299 4.531469 42 H 3.392062 7.728230 4.621478 6.934236 6.071577 43 H 2.137780 7.850338 3.939601 6.552772 4.572899 44 H 2.797604 5.163370 2.683814 3.641947 2.564590 45 H 4.096519 4.613895 3.792838 2.552917 3.055809 46 H 4.260036 7.310680 6.159188 2.615244 3.063802 47 H 4.433246 8.530172 6.745735 3.861946 2.517265 48 H 3.079503 7.764852 5.621626 3.716993 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304241 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731766 9.991250 7.242776 5.377114 42 H 11.087191 12.184140 13.834688 11.494193 9.442577 43 H 9.715104 11.114767 13.068676 11.478333 9.188118 44 H 5.965670 7.011493 8.965237 8.253500 6.074768 45 H 4.771479 5.428514 7.244082 6.627507 4.575431 46 H 5.813911 6.860715 8.424546 6.308433 3.967552 47 H 5.432654 7.011762 8.900361 7.515211 5.116882 48 H 6.732058 8.111574 9.907311 8.017849 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957385 4.510138 0.000000 45 H 4.539575 7.164290 6.067816 1.773145 0.000000 46 H 3.523810 6.455017 6.092631 4.758723 4.400694 47 H 4.916954 6.925600 6.014274 4.911074 4.845058 48 H 3.563133 5.188297 4.585995 4.420077 4.745784 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573206469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029133801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000014 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000173 -0.000003037 -0.000001876 2 9 -0.000000492 -0.000001604 -0.000001019 3 9 0.000002176 0.000002605 0.000001251 4 8 0.000000586 0.000000867 0.000000225 5 7 -0.000002155 0.000000840 0.000000750 6 7 -0.000002073 0.000001342 0.000001344 7 7 -0.000002882 0.000002157 0.000001885 8 7 0.000000337 -0.000000886 -0.000000686 9 7 0.000000094 0.000002026 0.000001219 10 6 -0.000002708 0.000002300 0.000001935 11 6 -0.000002374 0.000001116 0.000001166 12 6 -0.000001456 -0.000000482 -0.000000018 13 6 0.000000192 -0.000000107 -0.000000170 14 6 0.000000702 -0.000001340 -0.000000904 15 6 0.000002304 -0.000001064 -0.000001051 16 6 0.000000326 -0.000001637 -0.000001192 17 6 -0.000000424 -0.000002510 -0.000001634 18 6 0.000000045 -0.000001419 -0.000000720 19 6 0.000000289 0.000001332 0.000001007 20 6 0.000000033 -0.000000654 -0.000000348 21 6 -0.000000739 -0.000000997 -0.000000649 22 6 -0.000000634 -0.000000376 -0.000000109 23 6 -0.000000024 0.000000768 0.000000492 24 6 0.000000795 0.000001113 0.000000464 25 6 0.000000762 0.000000398 0.000000100 26 6 0.000000528 0.000000154 0.000000056 27 6 0.000001228 0.000001228 0.000000546 28 6 0.000001341 0.000001579 0.000000866 29 6 0.000001150 0.000000850 0.000000302 30 6 0.000000501 -0.000000249 -0.000000232 31 6 0.000000065 -0.000000518 -0.000000355 32 1 -0.000003008 0.000003057 0.000002445 33 1 -0.000002298 0.000000696 0.000000865 34 1 0.000000599 0.000000368 0.000000265 35 1 0.000000346 -0.000002015 -0.000001329 36 1 -0.000000637 -0.000003145 -0.000001853 37 1 -0.000001280 -0.000001858 -0.000000971 38 1 -0.000001218 -0.000000652 -0.000000185 39 1 0.000001398 0.000001933 0.000001007 40 1 0.000001321 0.000000726 0.000000218 41 1 0.000001449 0.000001826 0.000000920 42 1 0.000001354 0.000001118 0.000000491 43 1 0.000000135 -0.000000837 -0.000000554 44 1 -0.000001837 -0.000001061 -0.000000342 45 1 -0.000001695 -0.000000557 -0.000000056 46 1 0.000002722 -0.000000452 -0.000000761 47 1 0.000002729 -0.000001963 -0.000001725 48 1 0.000002600 -0.000000978 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000045 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 105 DE= -1.55D-11 DEPred=-6.32D-12 R= 2.45D+00 Trust test= 2.45D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00240 0.00297 0.00331 0.00461 0.00702 Eigenvalues --- 0.00899 0.00975 0.01516 0.01613 0.01657 Eigenvalues --- 0.01815 0.01912 0.02049 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02242 0.02293 0.02322 0.02456 Eigenvalues --- 0.02493 0.02645 0.03079 0.03437 0.04688 Eigenvalues --- 0.04838 0.04894 0.05314 0.05527 0.05564 Eigenvalues --- 0.05639 0.06076 0.06456 0.06747 0.07272 Eigenvalues --- 0.07417 0.08512 0.08549 0.09368 0.12803 Eigenvalues --- 0.15201 0.15726 0.15836 0.15913 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16022 Eigenvalues --- 0.16045 0.16120 0.16193 0.17076 0.18610 Eigenvalues --- 0.19358 0.20697 0.21390 0.22017 0.22197 Eigenvalues --- 0.22776 0.22985 0.23483 0.23841 0.24027 Eigenvalues --- 0.24408 0.24740 0.24965 0.24977 0.25087 Eigenvalues --- 0.25270 0.25460 0.25834 0.26031 0.27886 Eigenvalues --- 0.28081 0.29407 0.29808 0.30278 0.30692 Eigenvalues --- 0.31908 0.33780 0.34396 0.34468 0.34593 Eigenvalues --- 0.34625 0.34860 0.34875 0.34984 0.35302 Eigenvalues --- 0.35367 0.35391 0.35415 0.35432 0.35455 Eigenvalues --- 0.35660 0.35922 0.36143 0.36771 0.37085 Eigenvalues --- 0.41152 0.41474 0.42312 0.42608 0.42968 Eigenvalues --- 0.43203 0.44056 0.45384 0.46407 0.46627 Eigenvalues --- 0.46825 0.46987 0.47266 0.47413 0.47830 Eigenvalues --- 0.48322 0.48644 0.49415 0.51840 0.52536 Eigenvalues --- 0.53581 0.54313 0.55590 0.56247 0.59655 Eigenvalues --- 0.63941 0.67473 1.25872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.89029212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39998688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 -0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -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 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.596000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984562 6.706577 2 9 0 -2.013902 10.796821 2.824169 3 9 0 2.464225 9.475801 0.054687 4 8 0 1.049264 8.394191 4.507855 5 7 0 1.082880 11.160501 5.095209 6 7 0 2.109128 10.876172 5.923568 7 7 0 2.699880 12.491259 4.453078 8 7 0 -0.529463 7.361480 6.476717 9 7 0 3.814892 4.263593 11.912351 10 6 0 3.051019 11.701031 5.500384 11 6 0 1.453050 12.115841 4.224253 12 6 0 -0.144421 10.404214 5.144753 13 6 0 -0.083992 9.167700 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376694 7.099891 3.447590 16 6 0 -1.519712 7.874379 5.800287 17 6 0 -2.201390 7.296838 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210893 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089877 6.417072 10.052484 22 6 0 0.857223 5.852488 10.892013 23 6 0 2.034406 5.315558 10.349294 24 6 0 2.251687 5.350565 8.964497 25 6 0 1.295003 5.914461 8.134172 26 6 0 0.063131 9.644427 2.769080 27 6 0 1.203945 9.323247 2.033710 28 6 0 1.350988 9.800106 0.739063 29 6 0 0.394718 10.599315 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024542 11.737379 5.970431 33 1 0 0.791161 12.502618 3.462583 34 1 0 0.849607 7.941601 5.352551 35 1 0 -2.242405 8.956945 4.125577 36 1 0 -2.739526 7.104587 8.979828 37 1 0 -0.985641 6.851685 10.484773 38 1 0 0.697451 5.832035 11.965097 39 1 0 3.163570 4.934065 8.548898 40 1 0 1.454365 5.936685 7.061478 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543998 10.955180 -0.885121 43 1 0 -1.529215 11.547650 0.425439 44 1 0 -0.975086 11.056994 4.874439 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498531 6.482908 3.651314 47 1 0 -2.273877 6.495021 3.601592 48 1 0 -1.346509 7.412869 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796113 0.000000 5 N 5.414364 3.857454 5.491192 2.828178 0.000000 6 N 5.918662 5.158678 6.044080 3.047588 1.349151 7 N 7.604250 5.267278 5.338011 4.417410 2.190420 8 N 2.553787 5.229363 7.394254 2.726773 4.352101 9 N 9.344814 12.619547 13.022888 8.918357 10.074952 10 C 7.199029 5.799409 5.911988 3.990906 2.080843 11 C 6.558808 3.964821 5.037615 3.754218 1.344717 12 C 4.052407 3.005697 5.794459 2.422956 1.442461 13 C 4.016649 2.878459 4.879974 1.405081 2.474908 14 C 2.854010 2.985707 5.900316 2.441686 3.831635 15 C 3.744835 3.802891 5.648841 2.946972 5.025208 16 C 1.735255 4.200259 7.172742 2.922365 4.250791 17 C 1.714922 6.302495 9.520254 4.940032 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293925 19 C 8.184067 11.505282 12.133924 7.885542 9.078216 20 C 3.979944 7.583908 9.423985 4.683236 5.988818 21 C 4.700435 8.667908 10.762677 5.995795 6.960608 22 C 6.075047 9.888372 11.539433 6.874199 7.863134 23 C 6.759568 10.151875 11.111764 6.676144 7.916702 24 C 6.290301 9.249896 9.820767 5.529117 7.077631 25 C 4.973003 7.936147 8.906644 4.399957 6.066402 26 C 5.254859 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602523 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994054 6.873604 6.522680 4.708324 3.122848 33 H 6.728614 3.344503 4.855359 4.247162 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244495 3.361237 4.105286 36 H 2.451018 7.214656 10.599992 6.001379 6.793489 37 H 4.426877 8.677919 11.294878 6.499517 7.203616 38 H 6.776610 10.749750 12.580000 7.892964 8.702671 39 H 7.115644 9.692814 9.657540 5.724752 7.417934 40 H 4.911214 7.321515 7.914561 3.567132 5.593968 41 H 6.561618 4.514828 2.592975 2.248643 3.694512 42 H 8.887388 4.508520 2.599822 5.991506 6.008069 43 H 7.368714 2.559799 4.514153 5.767060 5.364669 44 H 4.108305 2.313101 6.128543 3.364951 2.072361 45 H 3.472940 3.844878 6.735544 2.717476 2.046572 46 H 4.221832 4.646543 5.538146 2.604292 5.144471 47 H 3.518556 4.379207 6.626854 3.933373 5.938470 48 H 4.646109 3.475037 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390494 0.000000 9 N 9.083026 11.161474 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849482 0.000000 11 C 2.203381 1.322076 5.622091 11.240238 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268308 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833471 3.156238 10.327116 6.707391 16 C 4.711098 6.398087 1.304307 8.879927 5.968650 17 C 5.997143 8.001865 2.305017 7.760174 7.317605 18 C 5.207991 7.321520 1.376173 6.856095 6.512305 19 C 8.153601 10.291439 6.471179 1.163359 9.006904 20 C 5.575680 7.805395 2.454857 5.389448 6.798412 21 C 6.462751 8.719624 3.724413 4.831542 7.648991 22 C 7.175662 9.430194 4.867730 3.509057 8.251537 23 C 7.107254 9.311225 5.075044 2.592278 8.082060 24 C 6.308717 8.458327 4.238823 3.509268 7.277872 25 C 5.492554 7.666708 2.858268 4.832168 6.595818 26 C 3.956526 4.229982 4.394268 11.252932 4.540607 27 C 4.285083 4.257636 5.156893 11.401960 4.591663 28 C 5.348999 4.780766 6.511810 12.710868 5.401278 29 C 6.049624 5.253062 7.185872 13.809295 6.093126 30 C 5.821922 5.226249 6.663021 13.695084 6.053935 31 C 4.845263 4.734381 5.331328 12.482712 5.328028 32 H 2.100639 2.150681 6.335912 9.550280 1.081672 33 H 3.230915 2.150446 6.104126 12.182900 3.146765 34 H 3.244097 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084803 3.317761 10.924846 6.118859 36 H 6.861124 8.893528 3.349020 7.722133 8.170938 37 H 6.824858 9.042633 4.066018 5.637493 8.040828 38 H 7.996013 10.236475 5.828108 3.490162 9.043058 39 H 6.581249 8.608248 4.881062 3.490926 7.422798 40 H 5.110977 7.163624 2.511486 5.648211 6.181747 41 H 4.071545 4.329649 4.902119 10.586247 4.387270 42 H 6.986710 5.958501 8.262183 14.807139 6.900444 43 H 6.627055 5.915871 7.425732 14.613902 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527674 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959012 9.579964 6.576259 47 H 6.617915 7.836975 3.472763 10.541399 7.685211 48 H 6.028815 6.809966 4.157433 11.270750 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544878 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162901 4.732662 4.781256 3.914684 4.691805 18 C 6.620005 4.331806 4.226513 3.661933 4.345186 19 C 10.281998 8.883465 8.850534 8.888886 9.227825 20 C 7.321856 5.299507 5.225499 4.916065 5.463556 21 C 8.296076 6.323457 6.462047 6.129622 6.763635 22 C 9.167531 7.399494 7.522733 7.323844 7.871838 23 C 9.170493 7.597957 7.554991 7.514543 7.902719 24 C 8.299198 6.772824 6.532832 6.569519 6.830926 25 C 7.332773 5.582692 5.284213 5.209738 5.523337 26 C 3.187051 2.502834 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691620 3.804263 4.784179 4.697609 29 C 4.493841 5.048852 4.347037 5.135733 5.138075 30 C 4.199794 4.366737 3.844403 4.425716 4.666134 31 C 3.551193 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048569 35 H 4.862587 2.744967 2.170136 1.093037 2.158187 36 H 8.081204 5.685940 5.840073 4.953262 5.697629 37 H 8.535377 6.468689 6.753619 6.299211 7.052409 38 H 9.998891 8.254131 8.482634 8.257795 8.857622 39 H 8.556070 7.242481 6.880336 7.045018 7.164366 40 H 6.799398 5.117496 4.578752 4.582177 4.735835 41 H 3.864718 3.802703 2.723000 3.875159 3.838157 42 H 5.317820 6.094002 5.431359 6.189484 6.109394 43 H 4.862894 5.049458 4.694526 5.099561 5.379519 44 H 2.727590 1.090503 2.193517 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988895 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868739 7.214200 6.515732 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977076 8.523887 12.808931 9.494789 30 C 5.864822 8.201986 7.933821 12.641437 9.044798 31 C 4.514053 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928172 7.032807 8.803438 7.107657 33 H 5.676759 7.563828 7.156548 11.194109 8.009236 34 H 2.412189 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593270 2.153017 41 H 4.889136 7.110087 6.236017 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079771 4.953015 9.799767 6.063342 45 H 2.559328 3.872742 3.486410 8.044742 4.415803 46 H 2.756281 4.797671 4.168665 8.517684 5.050025 47 H 2.702897 4.532627 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967886 8.999524 8.949004 7.849217 6.649388 27 C 8.626736 9.520290 9.268235 8.057032 6.988830 28 C 10.013033 10.904581 10.627077 9.395075 8.353981 29 C 10.780084 11.772772 11.621963 10.443728 9.319236 30 C 10.267458 11.363521 11.376711 10.291146 9.073514 31 C 8.911921 10.034644 10.110672 9.076484 7.823901 32 H 7.867482 8.299749 8.023394 7.273158 6.785170 33 H 9.013151 9.971210 10.031265 9.140899 8.092058 34 H 5.029531 5.920312 5.767780 4.661056 3.470603 35 H 6.797982 8.064119 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173963 8.951184 8.567420 7.305163 6.340691 42 H 11.858644 12.838866 12.658544 11.460492 10.359561 43 H 11.003387 12.152331 12.248317 11.207792 9.956585 44 H 7.008896 8.164279 8.484997 7.726834 6.498062 45 H 5.334528 6.432032 6.740161 6.042639 4.862031 46 H 6.414540 7.393459 7.255441 6.088991 4.861678 47 H 6.811017 7.960332 8.092214 7.109941 5.798124 48 H 7.817978 8.910325 8.888740 7.764261 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411246 6.186125 6.971245 7.045936 33 H 3.029889 3.510052 3.877440 3.859459 3.416728 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272319 9.073223 10.446621 11.099605 10.462018 38 H 9.975141 10.539334 11.924619 12.764097 12.310553 39 H 8.075055 8.096464 9.378557 10.519679 10.509932 40 H 5.840168 6.067122 7.410104 8.421893 8.264989 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908332 4.960764 4.031275 45 H 3.453177 4.465032 5.683896 6.108659 5.413908 46 H 3.330016 3.685457 4.785993 5.491127 5.257614 47 H 4.009170 4.748933 5.679551 6.002380 5.433434 48 H 2.665080 3.207651 3.966909 4.283438 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986975 4.937436 0.000000 35 H 2.822265 7.099925 4.713160 3.478064 0.000000 36 H 7.829448 8.733375 8.487902 5.171035 5.219398 37 H 9.082576 8.327738 9.187014 5.558395 6.815494 38 H 10.966878 9.048682 10.807322 6.942563 8.936772 39 H 9.374146 7.326311 9.422415 4.961484 8.060639 40 H 7.073695 6.437720 7.516871 2.702934 5.604248 41 H 3.371253 5.057010 4.095713 3.176297 4.531470 42 H 3.392062 7.728171 4.621491 6.934235 6.071580 43 H 2.137780 7.850297 3.939588 6.552772 4.572900 44 H 2.797609 5.163372 2.683802 3.641946 2.564585 45 H 4.096523 4.613901 3.792833 2.552915 3.055820 46 H 4.260038 7.310675 6.159207 2.615239 3.063802 47 H 4.433248 8.530171 6.745740 3.861944 2.517265 48 H 3.079505 7.764836 5.621637 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757393 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731754 9.991239 7.242786 5.377128 42 H 11.087191 12.184127 13.834677 11.494203 9.442590 43 H 9.715103 11.114754 13.068666 11.478342 9.188128 44 H 5.965651 7.011461 8.965212 8.253507 6.074779 45 H 4.771474 5.428488 7.244060 6.627513 4.575444 46 H 5.813915 6.860718 8.424548 6.308426 3.967542 47 H 5.432662 7.011772 8.900369 7.515202 5.116869 48 H 6.732063 8.111575 9.907311 8.017844 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539567 7.164288 6.067820 1.773145 0.000000 46 H 3.523814 6.455023 6.092634 4.758719 4.400694 47 H 4.916958 6.925607 6.014277 4.911069 4.845064 48 H 3.563136 5.188304 4.585999 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574427859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030354897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000015 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2498 512. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 -0.000002987 -0.000001881 2 9 -0.000000471 -0.000001618 -0.000000895 3 9 0.000002121 0.000002603 0.000001281 4 8 0.000000648 0.000000662 0.000000470 5 7 -0.000001940 0.000000632 0.000000892 6 7 -0.000002425 0.000001560 0.000001183 7 7 -0.000002675 0.000002242 0.000001806 8 7 0.000000404 -0.000000849 -0.000000616 9 7 0.000000118 0.000002012 0.000001230 10 6 -0.000002742 0.000002227 0.000002024 11 6 -0.000002540 0.000000995 0.000001174 12 6 -0.000001366 -0.000000279 0.000000015 13 6 0.000000058 -0.000000143 -0.000000162 14 6 0.000000797 -0.000001267 -0.000000996 15 6 0.000002294 -0.000001196 -0.000001173 16 6 0.000000519 -0.000001696 -0.000001000 17 6 -0.000000313 -0.000002563 -0.000001508 18 6 0.000000080 -0.000001371 -0.000001018 19 6 0.000000181 0.000001383 0.000000965 20 6 0.000000022 -0.000000663 -0.000000491 21 6 -0.000000677 -0.000001068 -0.000000534 22 6 -0.000000756 -0.000000321 -0.000000093 23 6 0.000000094 0.000000723 0.000000377 24 6 0.000000804 0.000001128 0.000000523 25 6 0.000000739 0.000000466 0.000000155 26 6 0.000000485 0.000000166 -0.000000020 27 6 0.000001108 0.000001262 0.000000647 28 6 0.000001495 0.000001550 0.000000724 29 6 0.000001116 0.000000847 0.000000320 30 6 0.000000397 -0.000000229 -0.000000200 31 6 0.000000194 -0.000000600 -0.000000337 32 1 -0.000002984 0.000003080 0.000002482 33 1 -0.000002300 0.000000707 0.000000805 34 1 0.000000544 0.000000492 0.000000159 35 1 0.000000355 -0.000001973 -0.000001329 36 1 -0.000000742 -0.000003129 -0.000001868 37 1 -0.000001299 -0.000001889 -0.000000948 38 1 -0.000001228 -0.000000673 -0.000000195 39 1 0.000001396 0.000001954 0.000000996 40 1 0.000001349 0.000000709 0.000000243 41 1 0.000001454 0.000001845 0.000000893 42 1 0.000001364 0.000001123 0.000000456 43 1 0.000000154 -0.000000834 -0.000000567 44 1 -0.000001837 -0.000001011 -0.000000325 45 1 -0.000001713 -0.000000661 -0.000000146 46 1 0.000002701 -0.000000431 -0.000000749 47 1 0.000002723 -0.000001940 -0.000001704 48 1 0.000002594 -0.000000978 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000039 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 106 DE= -2.23D-11 DEPred=-8.60D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00214 0.00282 0.00320 0.00447 0.00754 Eigenvalues --- 0.00888 0.00975 0.01522 0.01613 0.01656 Eigenvalues --- 0.01815 0.01910 0.02050 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02174 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02291 0.02323 0.02466 Eigenvalues --- 0.02493 0.02612 0.03076 0.03441 0.04685 Eigenvalues --- 0.04830 0.04884 0.05315 0.05535 0.05572 Eigenvalues --- 0.05639 0.06085 0.06466 0.06756 0.07311 Eigenvalues --- 0.07423 0.08464 0.08576 0.09375 0.12837 Eigenvalues --- 0.15364 0.15782 0.15839 0.15932 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16047 0.16119 0.16193 0.17157 0.18624 Eigenvalues --- 0.19515 0.20682 0.21486 0.22022 0.22210 Eigenvalues --- 0.22782 0.22988 0.23493 0.23845 0.24027 Eigenvalues --- 0.24411 0.24739 0.24962 0.24994 0.25085 Eigenvalues --- 0.25252 0.25478 0.25832 0.26032 0.27910 Eigenvalues --- 0.28041 0.29349 0.29815 0.30262 0.30724 Eigenvalues --- 0.31971 0.33781 0.34401 0.34466 0.34604 Eigenvalues --- 0.34641 0.34866 0.34898 0.34988 0.35303 Eigenvalues --- 0.35368 0.35392 0.35416 0.35429 0.35458 Eigenvalues --- 0.35660 0.35922 0.36148 0.36775 0.37118 Eigenvalues --- 0.41267 0.41500 0.42299 0.42586 0.42953 Eigenvalues --- 0.43289 0.44110 0.45386 0.46380 0.46635 Eigenvalues --- 0.46839 0.47039 0.47276 0.47461 0.47834 Eigenvalues --- 0.48329 0.48673 0.49366 0.52004 0.52597 Eigenvalues --- 0.53887 0.54282 0.55485 0.56232 0.59803 Eigenvalues --- 0.64229 0.67643 1.25949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.45630089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13686494D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 -0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 -0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.162783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984554 6.706573 2 9 0 -2.013903 10.796831 2.824172 3 9 0 2.464202 9.475783 0.054668 4 8 0 1.049261 8.394196 4.507851 5 7 0 1.082890 11.160494 5.095216 6 7 0 2.109116 10.876169 5.923604 7 7 0 2.699919 12.491222 4.453097 8 7 0 -0.529461 7.361490 6.476717 9 7 0 3.814900 4.263613 11.912354 10 6 0 3.051025 11.701009 5.500426 11 6 0 1.453090 12.115813 4.224251 12 6 0 -0.144420 10.404220 5.144748 13 6 0 -0.083995 9.167705 4.205082 14 6 0 -1.387623 8.322167 4.372803 15 6 0 -1.376702 7.099898 3.447589 16 6 0 -1.519712 7.874384 5.800286 17 6 0 -2.201392 7.296829 8.062141 18 6 0 -0.888186 7.035690 7.764749 19 6 0 3.015965 4.735908 11.210895 20 6 0 0.111702 6.450427 8.664226 21 6 0 -0.089890 6.417045 10.052479 22 6 0 0.857210 5.852465 10.892009 23 6 0 2.034413 5.315571 10.349294 24 6 0 2.251709 5.350610 8.964500 25 6 0 1.295023 5.914501 8.134174 26 6 0 0.063125 9.644429 2.769075 27 6 0 1.203932 9.323242 2.033699 28 6 0 1.350970 9.800095 0.739050 29 6 0 0.394701 10.599307 0.128552 30 6 0 -0.748838 10.926074 0.851644 31 6 0 -0.893634 10.448154 2.145097 32 1 0 4.024538 11.737355 5.970495 33 1 0 0.791223 12.502583 3.462559 34 1 0 0.849605 7.941610 5.352549 35 1 0 -2.242408 8.956954 4.125579 36 1 0 -2.739531 7.104573 8.979820 37 1 0 -0.985670 6.851630 10.484767 38 1 0 0.697426 5.831987 11.965091 39 1 0 3.163606 4.934137 8.548904 40 1 0 1.454399 5.936748 7.061483 41 1 0 1.972784 8.705777 2.481418 42 1 0 0.543976 10.955169 -0.885133 43 1 0 -1.529226 11.547653 0.425437 44 1 0 -0.975077 11.057009 4.874430 45 1 0 -0.276068 10.079119 6.177949 46 1 0 -0.498539 6.482914 3.651309 47 1 0 -2.273886 6.495029 3.601594 48 1 0 -1.346521 7.412876 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893389 0.000000 3 F 8.733768 5.428512 0.000000 4 O 4.621835 4.241510 4.796116 0.000000 5 N 5.414370 3.857463 5.491211 2.828167 0.000000 6 N 5.918650 5.158688 6.044135 3.047595 1.349150 7 N 7.604257 5.267303 5.338035 4.417385 2.190420 8 N 2.553787 5.229362 7.394252 2.726771 4.352086 9 N 9.344814 12.619546 13.022896 8.918359 10.074930 10 C 7.199022 5.799429 5.912045 3.990899 2.080843 11 C 6.558824 3.964843 5.037611 3.754189 1.344717 12 C 4.052418 3.005693 5.794465 2.422955 1.442461 13 C 4.016653 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900311 2.441686 3.831634 15 C 3.744827 3.802892 5.648831 2.946975 5.025207 16 C 1.735255 4.200260 7.172738 2.922365 4.250786 17 C 1.714922 6.302499 9.520254 4.940034 5.875122 18 C 2.541727 6.310525 8.754307 4.025745 5.293917 19 C 8.184068 11.505281 12.133930 7.885543 9.078194 20 C 3.979944 7.583909 9.423987 4.683237 5.988804 21 C 4.700434 8.667917 10.762690 5.995807 6.960617 22 C 6.075046 9.888380 11.539446 6.874209 7.863136 23 C 6.759569 10.151874 11.111769 6.676145 7.916682 24 C 6.290303 9.249887 9.820760 5.529107 7.077588 25 C 4.973005 7.936137 8.906634 4.399944 6.066359 26 C 5.254862 2.375945 3.627894 2.357730 2.957923 27 C 6.423559 3.626400 2.351194 2.647353 3.572538 28 C 7.602522 4.082106 1.346417 4.033788 4.571513 29 C 7.848566 3.620325 2.355971 4.946638 5.045422 30 C 6.926739 2.346905 3.614158 4.797022 4.627968 31 C 5.594082 1.355625 4.073139 3.684589 3.621778 32 H 7.994039 6.873624 6.522758 4.708323 3.122847 33 H 6.728642 3.344527 4.855316 4.247124 2.133505 34 H 4.076663 4.769136 5.747013 0.978883 3.237570 35 H 2.859032 2.265177 6.244491 3.361237 4.105288 36 H 2.451017 7.214660 10.599991 6.001381 6.793493 37 H 4.426875 8.677937 11.294900 6.499537 7.203646 38 H 6.776608 10.749762 12.580021 7.892980 8.702686 39 H 7.115646 9.692799 9.657524 5.724733 7.417874 40 H 4.911218 7.321499 7.914539 3.567104 5.593903 41 H 6.561617 4.514828 2.592975 2.248646 3.694521 42 H 8.887387 4.508521 2.599822 5.991508 6.008091 43 H 7.368716 2.559799 4.514153 5.767061 5.364688 44 H 4.108330 2.313095 6.128541 3.364951 2.072362 45 H 3.472943 3.844867 6.735552 2.717479 2.046571 46 H 4.221825 4.646544 5.538134 2.604295 5.144467 47 H 3.518542 4.379210 6.626843 3.933375 5.938468 48 H 4.646102 3.475039 4.927573 3.338101 5.216051 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429559 6.390469 0.000000 9 N 9.082991 11.161418 7.616854 0.000000 10 C 1.321603 1.358164 5.710031 9.849425 0.000000 11 C 2.203381 1.322076 5.622073 11.240201 2.086644 12 C 2.430591 3.595028 3.343742 9.959104 3.466848 13 C 3.268317 4.342517 2.936184 9.932448 4.233662 14 C 4.599467 5.839133 2.466941 10.019128 5.691196 15 C 5.704542 6.833467 3.156242 10.327124 6.707394 16 C 4.711084 6.398078 1.304307 8.879928 5.968636 17 C 5.997124 8.001860 2.305017 7.760174 7.317586 18 C 5.207966 7.321500 1.376173 6.856096 6.512276 19 C 8.153565 10.291386 6.471180 1.163359 9.006848 20 C 5.575650 7.805363 2.454857 5.389449 6.798372 21 C 6.462742 8.719619 3.724416 4.831541 7.648975 22 C 7.175648 9.430178 4.867732 3.509057 8.251512 23 C 7.107219 9.311176 5.075045 2.592278 8.082007 24 C 6.308660 8.458250 4.238822 3.509269 7.277794 25 C 5.492497 7.666637 2.858266 4.832168 6.595745 26 C 3.956554 4.229994 4.394267 11.252935 4.540633 27 C 4.285125 4.257648 5.156892 11.401965 4.591702 28 C 5.349049 4.780793 6.511808 12.710873 5.401330 29 C 6.049669 5.253101 7.185871 13.809300 6.093180 30 C 5.821956 5.226288 6.663021 13.695087 6.053979 31 C 4.845288 4.734408 5.331327 12.482714 5.328059 32 H 2.100639 2.150681 6.335879 9.550207 1.081672 33 H 3.230914 2.150446 6.104113 12.182869 3.146765 34 H 3.244088 4.993160 1.871394 8.084038 4.359037 35 H 5.084490 6.084810 3.317761 10.924847 6.118862 36 H 6.861105 8.893527 3.349020 7.722135 8.170921 37 H 6.824868 9.042655 4.066023 5.637491 8.040836 38 H 7.996012 10.236476 5.828111 3.490161 9.043049 39 H 6.581177 8.608146 4.881060 3.490928 7.422698 40 H 5.110901 7.163528 2.511482 5.648211 6.181653 41 H 4.071588 4.329647 4.902117 10.586253 4.387303 42 H 6.986759 5.958544 8.262181 14.807144 6.900503 43 H 6.627086 5.915915 7.425731 14.613904 6.837963 44 H 3.262778 3.967378 4.052500 10.891578 4.125059 45 H 2.527664 4.201174 2.745720 9.134524 3.762860 46 H 5.591411 6.853669 2.959018 9.579975 6.576258 47 H 6.617916 7.836972 3.472766 10.541406 7.685211 48 H 6.028830 6.809970 4.157437 11.270759 6.880037 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324806 1.554218 0.000000 14 C 4.741674 2.544878 1.562854 0.000000 15 C 5.811225 3.913747 2.553569 1.532997 0.000000 16 C 5.413978 2.953173 2.505721 1.501887 2.481021 17 C 7.162908 4.732673 4.781260 3.914684 4.691800 18 C 6.619996 4.331811 4.226516 3.661933 4.345186 19 C 10.281964 8.883464 8.850536 8.888888 9.227832 20 C 7.321838 5.299510 5.225501 4.916066 5.463558 21 C 8.296083 6.323477 6.462060 6.129627 6.763634 22 C 9.167530 7.399510 7.522744 7.323848 7.871839 23 C 9.170463 7.597958 7.554993 7.514545 7.902725 24 C 8.299141 6.772808 6.532824 6.569518 6.830936 25 C 7.332719 5.582674 5.284202 5.209737 5.523347 26 C 3.187049 2.502835 1.520207 2.534757 3.001354 27 C 3.557956 3.558819 2.529398 3.631765 3.688091 28 C 4.185643 4.691625 3.804264 4.784175 4.697600 29 C 4.493855 5.048855 4.347037 5.135729 5.138068 30 C 4.199815 4.366738 3.844403 4.425714 4.666130 31 C 3.551208 3.092113 2.557070 3.118737 3.625005 32 H 3.131285 4.454135 5.157502 6.596031 7.552778 33 H 1.080664 2.847510 3.526862 4.801229 5.821437 34 H 4.365916 2.663779 1.921353 2.471824 3.048573 35 H 4.862595 2.744966 2.170134 1.093037 2.158187 36 H 8.081215 5.685952 5.840078 4.953261 5.697623 37 H 8.535411 6.468725 6.753640 6.299218 7.052405 38 H 9.998905 8.254156 8.482651 8.257800 8.857621 39 H 8.555990 7.242453 6.880319 7.045016 7.164380 40 H 6.799319 5.117461 4.578730 4.582173 4.735851 41 H 3.864699 3.802709 2.723001 3.875156 3.838150 42 H 5.317836 6.094005 5.431360 6.189480 6.109386 43 H 4.862921 5.049458 4.694525 5.099560 5.379516 44 H 2.727599 1.090503 2.193518 2.810904 4.225624 45 H 3.309841 1.091112 2.181690 2.753359 4.188319 46 H 5.988879 4.210987 2.772475 2.166535 1.092402 47 H 6.772833 4.711446 3.507566 2.172247 1.092942 48 H 5.768955 4.233566 2.815894 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032145 2.500742 3.716785 1.403211 22 C 5.971897 4.410146 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942887 3.760032 2.451170 2.424746 25 C 4.148603 3.760444 2.481923 3.717113 1.403004 26 C 3.850542 6.217380 5.715529 10.201822 6.704985 27 C 4.868737 7.214201 6.515733 10.418638 7.308209 28 C 6.129053 8.515473 7.875037 11.750648 8.692784 29 C 6.577138 8.977076 8.523888 12.808934 9.494790 30 C 5.864821 8.201988 7.933822 12.641439 9.044800 31 C 4.514053 6.830263 6.574605 11.406288 7.713078 32 H 6.759454 7.928143 7.032770 8.803367 7.107607 33 H 5.676761 7.563847 7.156548 11.194080 8.009226 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824478 2.746870 2.727981 4.584390 2.163229 38 H 6.862354 5.077590 4.648219 2.673168 3.408995 39 H 6.175226 5.882385 4.631246 2.673441 3.409773 40 H 3.767013 4.026902 2.681410 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646339 6.839397 42 H 7.644925 10.048592 9.603846 13.824031 10.567394 43 H 6.510146 8.765875 8.639111 13.541962 9.826088 44 H 3.359008 5.079793 4.953029 9.799771 6.063352 45 H 2.559323 3.872749 3.486414 8.044746 4.415807 46 H 2.756281 4.797667 4.168666 8.517694 5.050029 47 H 2.702895 4.532617 4.420897 9.432840 5.596719 48 H 3.435155 5.726813 5.396809 10.189077 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967899 8.999535 8.949006 7.849209 6.649378 27 C 8.626749 9.520303 9.268238 8.057025 6.988820 28 C 10.013046 10.904594 10.627081 9.395067 8.353972 29 C 10.780096 11.772784 11.621966 10.443720 9.319226 30 C 10.267470 11.363531 11.376713 10.291139 9.073505 31 C 8.911933 10.034654 10.110674 9.076476 7.823892 32 H 7.867453 8.299711 8.023328 7.273067 6.785086 33 H 9.013168 9.971217 10.031241 9.140848 8.092011 34 H 5.029542 5.920321 5.767782 4.661048 3.470592 35 H 6.797986 8.064121 8.383644 7.524491 6.151323 36 H 2.940048 4.261547 5.278875 5.290472 4.290572 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173976 8.951197 8.567425 7.305156 6.340681 42 H 11.858656 12.838878 12.658547 11.460485 10.359552 43 H 11.003398 12.152340 12.248319 11.207784 9.956577 44 H 7.008924 8.164301 8.485003 7.726824 6.498052 45 H 5.334551 6.432051 6.740165 6.042626 4.862015 46 H 6.414540 7.393461 7.255449 6.089005 4.861691 47 H 6.811008 7.960326 8.092219 7.109955 5.798138 48 H 7.817979 8.910328 8.888747 7.764271 6.488129 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391877 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506562 5.411296 6.186191 6.971311 7.045988 33 H 3.029867 3.510011 3.877404 3.859442 3.416730 34 H 3.192567 3.612370 4.998971 5.878813 5.632069 35 H 2.761921 4.048134 5.009175 5.062400 4.102053 36 H 7.271802 8.289873 9.586884 10.019058 9.199673 37 H 8.272340 9.073245 10.446642 11.099626 10.462038 38 H 9.975157 10.539352 11.924638 12.764115 12.310569 39 H 8.075039 8.096447 9.378541 10.519663 10.509917 40 H 5.840147 6.067099 7.410082 8.421874 8.264971 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960760 4.031270 45 H 3.453177 4.465038 5.683902 6.108661 5.413906 46 H 3.330013 3.685449 4.785983 5.491119 5.257609 47 H 4.009168 4.748926 5.679543 6.002372 5.433430 48 H 2.665078 3.207645 3.966900 4.283430 3.885783 31 32 33 34 35 31 C 0.000000 32 H 6.362714 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986957 4.937403 0.000000 35 H 2.822265 7.099926 4.713173 3.478063 0.000000 36 H 7.829451 8.733346 8.487927 5.171037 5.219396 37 H 9.082596 8.327734 9.187058 5.558413 6.815500 38 H 10.966893 9.048658 10.807345 6.942577 8.936776 39 H 9.374131 7.326197 9.422340 4.961469 8.060635 40 H 7.073677 6.437617 7.516798 2.702907 5.604244 41 H 3.371253 5.057056 4.095664 3.176299 4.531468 42 H 3.392062 7.728244 4.621476 6.934236 6.071576 43 H 2.137781 7.850348 3.939605 6.552772 4.572899 44 H 2.797605 5.163370 2.683819 3.641946 2.564592 45 H 4.096519 4.613892 3.792840 2.552914 3.055809 46 H 4.260036 7.310678 6.159183 2.615245 3.063802 47 H 4.433247 8.530171 6.745734 3.861946 2.517265 48 H 3.079504 7.764854 5.621623 3.716994 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726942 2.462487 0.000000 39 H 6.304245 4.963953 4.307959 0.000000 40 H 4.757402 4.302303 4.962797 2.477708 0.000000 41 H 8.185291 8.731775 9.991259 7.242769 5.377104 42 H 11.087191 12.184148 13.834695 11.494187 9.442570 43 H 9.715105 11.114774 13.068681 11.478327 9.188111 44 H 5.965674 7.011505 8.965243 8.253485 6.074753 45 H 4.771483 5.428526 7.244089 6.627490 4.575411 46 H 5.813909 6.860714 8.424548 6.308443 3.967563 47 H 5.432649 7.011756 8.900359 7.515223 5.116895 48 H 6.732056 8.111574 9.907312 8.017856 5.634463 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957387 4.510139 0.000000 45 H 4.539576 7.164291 6.067816 1.773145 0.000000 46 H 3.523805 6.455014 6.092631 4.758724 4.400693 47 H 4.916951 6.925598 6.014275 4.911076 4.845057 48 H 3.563130 5.188295 4.585996 4.420079 4.745784 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573334958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029262380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000020 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 944. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2022 1021. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 944. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2769 367. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000166 -0.000003063 -0.000001869 2 9 -0.000000463 -0.000001624 -0.000001008 3 9 0.000002200 0.000002605 0.000001232 4 8 0.000000621 0.000000812 0.000000117 5 7 -0.000002183 0.000000928 0.000000678 6 7 -0.000001962 0.000001334 0.000001343 7 7 -0.000002931 0.000002114 0.000001838 8 7 0.000000299 -0.000000867 -0.000000661 9 7 0.000000061 0.000002042 0.000001180 10 6 -0.000002703 0.000002271 0.000002022 11 6 -0.000002399 0.000001145 0.000001199 12 6 -0.000001506 -0.000000579 -0.000000046 13 6 0.000000253 -0.000000055 -0.000000182 14 6 0.000000699 -0.000001385 -0.000000888 15 6 0.000002331 -0.000001006 -0.000000999 16 6 0.000000347 -0.000001656 -0.000001211 17 6 -0.000000473 -0.000002465 -0.000001641 18 6 0.000000063 -0.000001432 -0.000000750 19 6 0.000000280 0.000001344 0.000001007 20 6 0.000000052 -0.000000678 -0.000000298 21 6 -0.000000724 -0.000000978 -0.000000709 22 6 -0.000000494 -0.000000437 -0.000000150 23 6 -0.000000113 0.000000805 0.000000486 24 6 0.000000779 0.000001111 0.000000528 25 6 0.000000754 0.000000381 0.000000141 26 6 0.000000481 0.000000170 0.000000110 27 6 0.000001308 0.000001229 0.000000492 28 6 0.000001258 0.000001587 0.000000932 29 6 0.000001167 0.000000854 0.000000286 30 6 0.000000559 -0.000000266 -0.000000270 31 6 -0.000000016 -0.000000489 -0.000000312 32 1 -0.000003003 0.000003079 0.000002443 33 1 -0.000002292 0.000000692 0.000000875 34 1 0.000000615 0.000000319 0.000000361 35 1 0.000000320 -0.000001986 -0.000001341 36 1 -0.000000608 -0.000003156 -0.000001852 37 1 -0.000001289 -0.000001839 -0.000000964 38 1 -0.000001209 -0.000000648 -0.000000197 39 1 0.000001381 0.000001925 0.000001021 40 1 0.000001314 0.000000724 0.000000192 41 1 0.000001449 0.000001826 0.000000923 42 1 0.000001345 0.000001114 0.000000510 43 1 0.000000131 -0.000000842 -0.000000551 44 1 -0.000001847 -0.000001015 -0.000000415 45 1 -0.000001714 -0.000000538 -0.000000017 46 1 0.000002715 -0.000000451 -0.000000763 47 1 0.000002714 -0.000001980 -0.000001730 48 1 0.000002603 -0.000000975 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000056 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 107 DE= 5.00D-12 DEPred=-1.16D-11 R=-4.30D-01 Trust test=-4.30D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00241 0.00299 0.00332 0.00473 0.00687 Eigenvalues --- 0.00898 0.00972 0.01512 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02049 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02173 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02291 0.02322 0.02458 Eigenvalues --- 0.02493 0.02645 0.03077 0.03445 0.04687 Eigenvalues --- 0.04832 0.04881 0.05316 0.05528 0.05565 Eigenvalues --- 0.05639 0.06084 0.06464 0.06754 0.07259 Eigenvalues --- 0.07423 0.08469 0.08572 0.09365 0.12811 Eigenvalues --- 0.15167 0.15737 0.15834 0.15914 0.15991 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16021 Eigenvalues --- 0.16044 0.16122 0.16183 0.17048 0.18603 Eigenvalues --- 0.19392 0.20756 0.21379 0.22016 0.22197 Eigenvalues --- 0.22791 0.22984 0.23486 0.23845 0.24018 Eigenvalues --- 0.24407 0.24739 0.24957 0.24970 0.25085 Eigenvalues --- 0.25269 0.25426 0.25832 0.26023 0.27884 Eigenvalues --- 0.28088 0.29397 0.29824 0.30265 0.30730 Eigenvalues --- 0.31906 0.33785 0.34387 0.34466 0.34592 Eigenvalues --- 0.34625 0.34877 0.34880 0.34983 0.35302 Eigenvalues --- 0.35368 0.35391 0.35416 0.35431 0.35455 Eigenvalues --- 0.35660 0.35923 0.36142 0.36735 0.37103 Eigenvalues --- 0.41224 0.41484 0.42310 0.42571 0.42937 Eigenvalues --- 0.43252 0.44122 0.45385 0.46377 0.46616 Eigenvalues --- 0.46827 0.46997 0.47264 0.47440 0.47831 Eigenvalues --- 0.48338 0.48723 0.49365 0.51938 0.52604 Eigenvalues --- 0.53788 0.54320 0.55545 0.56194 0.59693 Eigenvalues --- 0.63938 0.67526 1.25919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.07293290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40525521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 -0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.875029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706576 2 9 0 -2.013903 10.796819 2.824168 3 9 0 2.464225 9.475803 0.054687 4 8 0 1.049264 8.394191 4.507855 5 7 0 1.082880 11.160501 5.095209 6 7 0 2.109127 10.876172 5.923569 7 7 0 2.699880 12.491260 4.453080 8 7 0 -0.529463 7.361480 6.476717 9 7 0 3.814892 4.263593 11.912350 10 6 0 3.051018 11.701031 5.500387 11 6 0 1.453050 12.115841 4.224254 12 6 0 -0.144421 10.404214 5.144752 13 6 0 -0.083992 9.167699 4.205086 14 6 0 -1.387620 8.322159 4.372803 15 6 0 -1.376694 7.099891 3.447590 16 6 0 -1.519711 7.874378 5.800286 17 6 0 -2.201390 7.296837 8.062145 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210893 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089874 6.417076 10.052484 22 6 0 0.857225 5.852492 10.892013 23 6 0 2.034407 5.315559 10.349294 24 6 0 2.251685 5.350561 8.964496 25 6 0 1.295001 5.914457 8.134171 26 6 0 0.063132 9.644427 2.769080 27 6 0 1.203945 9.323248 2.033710 28 6 0 1.350988 9.800107 0.739063 29 6 0 0.394718 10.599315 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024541 11.737379 5.970434 33 1 0 0.791162 12.502618 3.462584 34 1 0 0.849607 7.941601 5.352552 35 1 0 -2.242405 8.956944 4.125576 36 1 0 -2.739526 7.104586 8.979827 37 1 0 -0.985637 6.851694 10.484774 38 1 0 0.697455 5.832043 11.965098 39 1 0 3.163566 4.934058 8.548897 40 1 0 1.454362 5.936678 7.061477 41 1 0 1.972798 8.705786 2.481432 42 1 0 0.543998 10.955181 -0.885120 43 1 0 -1.529216 11.547650 0.425439 44 1 0 -0.975086 11.056994 4.874437 45 1 0 -0.276061 10.079113 6.177955 46 1 0 -0.498531 6.482907 3.651313 47 1 0 -2.273877 6.495021 3.601591 48 1 0 -1.346508 7.412869 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414364 3.857454 5.491192 2.828178 0.000000 6 N 5.918661 5.158678 6.044080 3.047587 1.349151 7 N 7.604249 5.267279 5.338012 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352100 9 N 9.344814 12.619546 13.022888 8.918357 10.074952 10 C 7.199029 5.799410 5.911988 3.990906 2.080843 11 C 6.558808 3.964823 5.037615 3.754219 1.344717 12 C 4.052407 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744835 3.802890 5.648842 2.946972 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302494 9.520255 4.940032 5.875120 18 C 2.541726 6.310523 8.754308 4.025743 5.293924 19 C 8.184067 11.505282 12.133924 7.885541 9.078216 20 C 3.979944 7.583908 9.423985 4.683236 5.988817 21 C 4.700435 8.667905 10.762675 5.995793 6.960604 22 C 6.075047 9.888370 11.539431 6.874197 7.863130 23 C 6.759568 10.151874 11.111765 6.676143 7.916701 24 C 6.290301 9.249897 9.820769 5.529118 7.077633 25 C 4.973003 7.936147 8.906646 4.399959 6.066405 26 C 5.254859 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627950 31 C 5.594078 1.355625 4.073139 3.684588 3.621765 32 H 7.994054 6.873605 6.522681 4.708325 3.122848 33 H 6.728614 3.344504 4.855359 4.247162 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105286 36 H 2.451018 7.214655 10.599992 6.001378 6.793489 37 H 4.426877 8.677915 11.294875 6.499513 7.203609 38 H 6.776610 10.749747 12.579998 7.892961 8.702665 39 H 7.115643 9.692816 9.657543 5.724755 7.417939 40 H 4.911213 7.321518 7.914565 3.567136 5.593974 41 H 6.561618 4.514828 2.592975 2.248644 3.694512 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368713 2.559799 4.514153 5.767060 5.364670 44 H 4.108306 2.313100 6.128542 3.364951 2.072361 45 H 3.472939 3.844877 6.735544 2.717477 2.046572 46 H 4.221832 4.646543 5.538147 2.604292 5.144471 47 H 3.518556 4.379206 6.626855 3.933373 5.938470 48 H 4.646110 3.475036 4.927584 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429581 6.390493 0.000000 9 N 9.083025 11.161473 7.616852 0.000000 10 C 1.321603 1.358164 5.710058 9.849481 0.000000 11 C 2.203381 1.322076 5.622090 11.240237 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268308 4.342522 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327116 6.707391 16 C 4.711097 6.398087 1.304307 8.879927 5.968650 17 C 5.997141 8.001864 2.305017 7.760174 7.317603 18 C 5.207989 7.321519 1.376173 6.856095 6.512303 19 C 8.153600 10.291438 6.471178 1.163359 9.006902 20 C 5.575678 7.805393 2.454857 5.389448 6.798410 21 C 6.462745 8.719619 3.724412 4.831542 7.648985 22 C 7.175657 9.430189 4.867729 3.509057 8.251531 23 C 7.107253 9.311223 5.075044 2.592278 8.082058 24 C 6.308719 8.458329 4.238823 3.509268 7.277874 25 C 5.492557 7.666711 2.858268 4.832168 6.595821 26 C 3.956526 4.229983 4.394268 11.252932 4.540608 27 C 4.285083 4.257637 5.156893 11.401960 4.591664 28 C 5.348999 4.780767 6.511810 12.710868 5.401279 29 C 6.049624 5.253064 7.185872 13.809295 6.093127 30 C 5.821922 5.226251 6.663021 13.695084 6.053936 31 C 4.845264 4.734382 5.331328 12.482712 5.328029 32 H 2.100639 2.150681 6.335911 9.550278 1.081672 33 H 3.230915 2.150446 6.104125 12.182899 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084803 3.317761 10.924846 6.118859 36 H 6.861123 8.893527 3.349020 7.722132 8.170937 37 H 6.824850 9.042625 4.066017 5.637493 8.040819 38 H 7.996007 10.236468 5.828107 3.490162 9.043051 39 H 6.581254 8.608253 4.881063 3.490926 7.422803 40 H 5.110984 7.163630 2.511487 5.648211 6.181754 41 H 4.071544 4.329649 4.902119 10.586247 4.387270 42 H 6.986711 5.958502 8.262182 14.807139 6.900445 43 H 6.627055 5.915872 7.425732 14.613901 6.837921 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527674 4.201175 2.745724 9.134521 3.762867 46 H 5.591405 6.853683 2.959012 9.579964 6.576259 47 H 6.617915 7.836975 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157433 11.270750 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741677 2.544878 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505720 1.501887 2.481021 17 C 7.162900 4.732662 4.781256 3.914684 4.691805 18 C 6.620004 4.331806 4.226513 3.661932 4.345186 19 C 10.281997 8.883465 8.850534 8.888886 9.227825 20 C 7.321855 5.299507 5.225499 4.916064 5.463556 21 C 8.296071 6.323454 6.462045 6.129622 6.763636 22 C 9.167527 7.399491 7.522731 7.323844 7.871838 23 C 9.170492 7.597957 7.554991 7.514543 7.902719 24 C 8.299200 6.772826 6.532834 6.569519 6.830925 25 C 7.332776 5.582695 5.284214 5.209739 5.523337 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688099 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493842 5.048851 4.347037 5.135733 5.138075 30 C 4.199795 4.366737 3.844403 4.425716 4.666134 31 C 3.551194 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801232 5.821451 34 H 4.365946 2.663782 1.921354 2.471825 3.048569 35 H 4.862588 2.744967 2.170136 1.093037 2.158187 36 H 8.081203 5.685940 5.840073 4.953262 5.697630 37 H 8.535370 6.468684 6.753615 6.299210 7.052410 38 H 9.998885 8.254127 8.482632 8.257794 8.857623 39 H 8.556075 7.242485 6.880338 7.045019 7.164365 40 H 6.799404 5.117501 4.578755 4.582177 4.735834 41 H 3.864718 3.802703 2.723000 3.875160 3.838158 42 H 5.317821 6.094001 5.431359 6.189484 6.109395 43 H 4.862895 5.049458 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515732 10.418634 7.308207 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577140 8.977075 8.523887 12.808931 9.494788 30 C 5.864821 8.201986 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759472 7.928170 7.032805 8.803436 7.107655 33 H 5.676759 7.563827 7.156547 11.194108 8.009235 34 H 2.412189 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631246 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889136 7.110087 6.236017 9.646333 6.839395 42 H 7.644927 10.048592 9.603845 13.824026 10.567393 43 H 6.510146 8.765872 8.639109 13.541960 9.826087 44 H 3.358996 5.079772 4.953015 9.799768 6.063343 45 H 2.559328 3.872741 3.486410 8.044743 4.415803 46 H 2.756281 4.797671 4.168664 8.517684 5.050025 47 H 2.702898 4.532628 4.420901 9.432835 5.596719 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949004 7.849219 6.649390 27 C 8.626734 9.520289 9.268235 8.057034 6.988832 28 C 10.013031 10.904580 10.627077 9.395076 8.353983 29 C 10.780083 11.772770 11.621963 10.443729 9.319237 30 C 10.267456 11.363519 11.376711 10.291148 9.073515 31 C 8.911919 10.034643 10.110672 9.076485 7.823902 32 H 7.867475 8.299742 8.023392 7.273161 6.785173 33 H 9.013147 9.971206 10.031264 9.140902 8.092061 34 H 5.029530 5.920310 5.767780 4.661057 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940053 4.261550 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877715 3.395877 2.144933 1.084694 41 H 8.173961 8.951183 8.567421 7.305165 6.340693 42 H 11.858642 12.838864 12.658544 11.460494 10.359562 43 H 11.003385 12.152329 12.248317 11.207793 9.956587 44 H 7.008894 8.164277 8.484997 7.726837 6.498065 45 H 5.334525 6.432030 6.740162 6.042642 4.862035 46 H 6.414540 7.393459 7.255441 6.088991 4.861677 47 H 6.811018 7.960333 8.092215 7.109941 5.798123 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506531 5.411246 6.186126 6.971246 7.045937 33 H 3.029890 3.510052 3.877440 3.859460 3.416730 34 H 3.192567 3.612369 4.998970 5.878812 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272315 9.073220 10.446618 11.099602 10.462015 38 H 9.975138 10.539331 11.924617 12.764095 12.310550 39 H 8.075058 8.096467 9.378560 10.519682 10.509935 40 H 5.840171 6.067125 7.410107 8.421896 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330016 3.685458 4.785994 5.491128 5.257614 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207651 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362679 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099925 4.713161 3.478064 0.000000 36 H 7.829448 8.733374 8.487902 5.171035 5.219398 37 H 9.082572 8.327729 9.187007 5.558392 6.815492 38 H 10.966875 9.048673 10.807317 6.942561 8.936772 39 H 9.374149 7.326317 9.422420 4.961486 8.060640 40 H 7.073698 6.437727 7.516877 2.702937 5.604249 41 H 3.371253 5.057010 4.095713 3.176297 4.531471 42 H 3.392062 7.728172 4.621492 6.934235 6.071579 43 H 2.137780 7.850298 3.939590 6.552772 4.572900 44 H 2.797608 5.163372 2.683802 3.641946 2.564585 45 H 4.096523 4.613902 3.792832 2.552916 3.055819 46 H 4.260039 7.310675 6.159208 2.615239 3.063802 47 H 4.433247 8.530171 6.745740 3.861944 2.517264 48 H 3.079505 7.764836 5.621638 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731751 9.991237 7.242790 5.377132 42 H 11.087191 12.184124 13.834674 11.494206 9.442593 43 H 9.715103 11.114751 13.068663 11.478344 9.188131 44 H 5.965652 7.011457 8.965209 8.253511 6.074784 45 H 4.771474 5.428482 7.244057 6.627518 4.575450 46 H 5.813914 6.860718 8.424549 6.308424 3.967540 47 H 5.432663 7.011775 8.900371 7.515201 5.116867 48 H 6.732063 8.111575 9.907311 8.017843 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957389 4.510143 0.000000 45 H 4.539568 7.164288 6.067820 1.773145 0.000000 46 H 3.523816 6.455024 6.092635 4.758719 4.400694 47 H 4.916959 6.925607 6.014276 4.911069 4.845064 48 H 3.563137 5.188304 4.585999 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574624836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030551872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000024 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1278 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 856. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2428 95. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 -0.000002996 -0.000001844 2 9 -0.000000504 -0.000001603 -0.000000900 3 9 0.000002112 0.000002605 0.000001293 4 8 0.000000673 0.000000697 0.000000458 5 7 -0.000002129 0.000000533 0.000000936 6 7 -0.000002344 0.000001512 0.000001274 7 7 -0.000002644 0.000002102 0.000002012 8 7 0.000000454 -0.000000851 -0.000000714 9 7 0.000000129 0.000002003 0.000001245 10 6 -0.000002699 0.000002435 0.000001785 11 6 -0.000002391 0.000001102 0.000001107 12 6 -0.000001382 -0.000000294 0.000000001 13 6 0.000000007 -0.000000186 -0.000000122 14 6 0.000000835 -0.000001237 -0.000000985 15 6 0.000002262 -0.000001211 -0.000001174 16 6 0.000000417 -0.000001687 -0.000001052 17 6 -0.000000348 -0.000002563 -0.000001541 18 6 0.000000001 -0.000001379 -0.000000860 19 6 0.000000120 0.000001425 0.000000906 20 6 0.000000036 -0.000000654 -0.000000495 21 6 -0.000000686 -0.000001083 -0.000000495 22 6 -0.000000763 -0.000000319 -0.000000110 23 6 0.000000164 0.000000682 0.000000407 24 6 0.000000812 0.000001118 0.000000575 25 6 0.000000764 0.000000470 0.000000132 26 6 0.000000514 0.000000153 -0.000000024 27 6 0.000001140 0.000001242 0.000000628 28 6 0.000001474 0.000001578 0.000000694 29 6 0.000001128 0.000000831 0.000000342 30 6 0.000000411 -0.000000238 -0.000000191 31 6 0.000000179 -0.000000555 -0.000000411 32 1 -0.000003038 0.000003046 0.000002474 33 1 -0.000002343 0.000000715 0.000000784 34 1 0.000000538 0.000000494 0.000000149 35 1 0.000000364 -0.000001975 -0.000001326 36 1 -0.000000734 -0.000003117 -0.000001888 37 1 -0.000001288 -0.000001892 -0.000000952 38 1 -0.000001229 -0.000000667 -0.000000197 39 1 0.000001388 0.000001957 0.000000990 40 1 0.000001349 0.000000706 0.000000233 41 1 0.000001454 0.000001841 0.000000906 42 1 0.000001365 0.000001121 0.000000462 43 1 0.000000154 -0.000000836 -0.000000560 44 1 -0.000001840 -0.000001018 -0.000000311 45 1 -0.000001701 -0.000000667 -0.000000129 46 1 0.000002716 -0.000000432 -0.000000745 47 1 0.000002734 -0.000001933 -0.000001703 48 1 0.000002596 -0.000000976 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003117 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000032 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 108 DE= -3.55D-11 DEPred=-1.88D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00225 0.00286 0.00323 0.00451 0.00753 Eigenvalues --- 0.00891 0.00975 0.01520 0.01615 0.01656 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02322 0.02464 Eigenvalues --- 0.02493 0.02624 0.03078 0.03447 0.04685 Eigenvalues --- 0.04832 0.04890 0.05317 0.05539 0.05573 Eigenvalues --- 0.05639 0.06088 0.06461 0.06759 0.07308 Eigenvalues --- 0.07434 0.08465 0.08567 0.09374 0.12843 Eigenvalues --- 0.15354 0.15738 0.15840 0.15921 0.15991 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16022 Eigenvalues --- 0.16047 0.16115 0.16188 0.17156 0.18626 Eigenvalues --- 0.19508 0.20705 0.21472 0.22022 0.22195 Eigenvalues --- 0.22779 0.22990 0.23497 0.23836 0.24045 Eigenvalues --- 0.24403 0.24741 0.24964 0.24981 0.25085 Eigenvalues --- 0.25277 0.25450 0.25836 0.26025 0.27903 Eigenvalues --- 0.28086 0.29385 0.29823 0.30266 0.30747 Eigenvalues --- 0.31950 0.33778 0.34393 0.34466 0.34602 Eigenvalues --- 0.34626 0.34877 0.34894 0.34990 0.35302 Eigenvalues --- 0.35368 0.35391 0.35415 0.35430 0.35456 Eigenvalues --- 0.35660 0.35923 0.36161 0.36739 0.37110 Eigenvalues --- 0.41242 0.41498 0.42300 0.42564 0.42931 Eigenvalues --- 0.43277 0.44221 0.45384 0.46380 0.46644 Eigenvalues --- 0.46841 0.47017 0.47319 0.47424 0.47839 Eigenvalues --- 0.48350 0.48747 0.49326 0.51948 0.52610 Eigenvalues --- 0.53963 0.54285 0.55425 0.56207 0.59634 Eigenvalues --- 0.64132 0.67624 1.25954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.84171033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24972792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.778705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984555 6.706573 2 9 0 -2.013903 10.796829 2.824172 3 9 0 2.464207 9.475788 0.054673 4 8 0 1.049261 8.394194 4.507852 5 7 0 1.082888 11.160494 5.095214 6 7 0 2.109121 10.876167 5.923593 7 7 0 2.699910 12.491230 4.453092 8 7 0 -0.529462 7.361487 6.476717 9 7 0 3.814899 4.263611 11.912354 10 6 0 3.051025 11.701012 5.500414 11 6 0 1.453080 12.115820 4.224252 12 6 0 -0.144419 10.404218 5.144750 13 6 0 -0.083994 9.167703 4.205083 14 6 0 -1.387623 8.322165 4.372803 15 6 0 -1.376701 7.099896 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296830 8.062142 18 6 0 -0.888187 7.035689 7.764749 19 6 0 3.015964 4.735906 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089888 6.417050 10.052480 22 6 0 0.857212 5.852470 10.892010 23 6 0 2.034411 5.315570 10.349295 24 6 0 2.251705 5.350602 8.964500 25 6 0 1.295019 5.914493 8.134174 26 6 0 0.063127 9.644428 2.769076 27 6 0 1.203935 9.323243 2.033702 28 6 0 1.350975 9.800098 0.739053 29 6 0 0.394705 10.599310 0.128555 30 6 0 -0.748835 10.926075 0.851645 31 6 0 -0.893633 10.448154 2.145098 32 1 0 4.024542 11.737357 5.970475 33 1 0 0.791207 12.502593 3.462567 34 1 0 0.849605 7.941606 5.352549 35 1 0 -2.242407 8.956952 4.125579 36 1 0 -2.739530 7.104575 8.979821 37 1 0 -0.985665 6.851640 10.484768 38 1 0 0.697430 5.831997 11.965092 39 1 0 3.163599 4.934125 8.548904 40 1 0 1.454392 5.936736 7.061483 41 1 0 1.972787 8.705778 2.481421 42 1 0 0.543982 10.955173 -0.885129 43 1 0 -1.529223 11.547654 0.425438 44 1 0 -0.975079 11.057004 4.874434 45 1 0 -0.276065 10.079116 6.177951 46 1 0 -0.498538 6.482912 3.651309 47 1 0 -2.273885 6.495028 3.601593 48 1 0 -1.346519 7.412875 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857461 5.491205 2.828170 0.000000 6 N 5.918655 5.158685 6.044119 3.047592 1.349150 7 N 7.604256 5.267296 5.338028 4.417392 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352089 9 N 9.344815 12.619545 13.022894 8.918358 10.074933 10 C 7.199025 5.799423 5.912028 3.990900 2.080843 11 C 6.558820 3.964837 5.037612 3.754198 1.344717 12 C 4.052416 3.005694 5.794463 2.422955 1.442461 13 C 4.016653 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250787 17 C 1.714922 6.302498 9.520254 4.940034 5.875122 18 C 2.541727 6.310524 8.754308 4.025745 5.293918 19 C 8.184068 11.505281 12.133928 7.885542 9.078198 20 C 3.979944 7.583908 9.423987 4.683237 5.988807 21 C 4.700434 8.667915 10.762688 5.995804 6.960615 22 C 6.075046 9.888378 11.539443 6.874207 7.863135 23 C 6.759569 10.151873 11.111768 6.676144 7.916685 24 C 6.290303 9.249888 9.820761 5.529108 7.077595 25 C 4.973005 7.936139 8.906636 4.399946 6.066367 26 C 5.254861 2.375945 3.627894 2.357730 2.957920 27 C 6.423560 3.626400 2.351194 2.647352 3.572535 28 C 7.602523 4.082106 1.346418 4.033787 4.571508 29 C 7.848566 3.620325 2.355970 4.946637 5.045416 30 C 6.926739 2.346904 3.614158 4.797022 4.627963 31 C 5.594081 1.355625 4.073139 3.684589 3.621774 32 H 7.994045 6.873618 6.522734 4.708322 3.122847 33 H 6.728635 3.344520 4.855329 4.247135 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237574 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214659 10.599991 6.001381 6.793492 37 H 4.426876 8.677933 11.294895 6.499533 7.203640 38 H 6.776609 10.749759 12.580016 7.892976 8.702683 39 H 7.115646 9.692801 9.657527 5.724736 7.417884 40 H 4.911217 7.321501 7.914544 3.567108 5.593915 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991508 6.008085 43 H 7.368715 2.559799 4.514153 5.767061 5.364683 44 H 4.108323 2.313097 6.128542 3.364951 2.072362 45 H 3.472944 3.844871 6.735550 2.717478 2.046571 46 H 4.221827 4.646544 5.538137 2.604294 5.144468 47 H 3.518545 4.379209 6.626846 3.933375 5.938469 48 H 4.646104 3.475038 4.927576 3.338100 5.216050 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429565 6.390475 0.000000 9 N 9.082997 11.161429 7.616853 0.000000 10 C 1.321603 1.358164 5.710038 9.849437 0.000000 11 C 2.203381 1.322076 5.622077 11.240208 2.086644 12 C 2.430592 3.595028 3.343741 9.959102 3.466848 13 C 3.268314 4.342518 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466941 10.019127 5.691196 15 C 5.704540 6.833468 3.156242 10.327123 6.707393 16 C 4.711088 6.398080 1.304307 8.879928 5.968640 17 C 5.997130 8.001862 2.305017 7.760175 7.317592 18 C 5.207973 7.321505 1.376174 6.856096 6.512284 19 C 8.153572 10.291397 6.471180 1.163359 9.006860 20 C 5.575657 7.805370 2.454857 5.389449 6.798382 21 C 6.462745 8.719621 3.724415 4.831541 7.648981 22 C 7.175652 9.430183 4.867732 3.509057 8.251520 23 C 7.107226 9.311187 5.075045 2.592278 8.082019 24 C 6.308670 8.458266 4.238822 3.509269 7.277810 25 C 5.492508 7.666652 2.858266 4.832168 6.595760 26 C 3.956545 4.229990 4.394267 11.252934 4.540625 27 C 4.285112 4.257644 5.156892 11.401963 4.591690 28 C 5.349034 4.780785 6.511809 12.710872 5.401314 29 C 6.049656 5.253090 7.185871 13.809298 6.093164 30 C 5.821946 5.226277 6.663021 13.695085 6.053966 31 C 4.845281 4.734400 5.331327 12.482713 5.328050 32 H 2.100638 2.150680 6.335887 9.550222 1.081672 33 H 3.230915 2.150446 6.104116 12.182875 3.146765 34 H 3.244090 4.993168 1.871395 8.084037 4.359042 35 H 5.084490 6.084808 3.317761 10.924846 6.118861 36 H 6.861112 8.893528 3.349020 7.722135 8.170927 37 H 6.824869 9.042652 4.066022 5.637492 8.040838 38 H 7.996014 10.236477 5.828110 3.490161 9.043053 39 H 6.581189 8.608166 4.881060 3.490928 7.422717 40 H 5.110914 7.163548 2.511483 5.648211 6.181671 41 H 4.071575 4.329647 4.902118 10.586251 4.387293 42 H 6.986744 5.958532 8.262181 14.807142 6.900485 43 H 6.627077 5.915902 7.425731 14.613902 6.837950 44 H 3.262779 3.967377 4.052497 10.891575 4.125059 45 H 2.527667 4.201174 2.745720 9.134520 3.762862 46 H 5.591409 6.853672 2.959017 9.579974 6.576257 47 H 6.617915 7.836972 3.472765 10.541406 7.685210 48 H 6.028826 6.809968 4.157437 11.270758 6.880032 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324809 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811227 3.913747 2.553569 1.532997 0.000000 16 C 5.413979 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732670 4.781259 3.914684 4.691801 18 C 6.619998 4.331809 4.226515 3.661933 4.345186 19 C 10.281970 8.883462 8.850535 8.888888 9.227832 20 C 7.321842 5.299508 5.225500 4.916065 5.463558 21 C 8.296082 6.323472 6.462057 6.129626 6.763635 22 C 9.167530 7.399505 7.522741 7.323847 7.871839 23 C 9.170469 7.597956 7.554992 7.514545 7.902725 24 C 8.299152 6.772809 6.532825 6.569519 6.830935 25 C 7.332730 5.582676 5.284203 5.209737 5.523346 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557959 3.558818 2.529398 3.631766 3.688093 28 C 4.185643 4.691623 3.804264 4.784176 4.697603 29 C 4.493851 5.048854 4.347037 5.135730 5.138070 30 C 4.199809 4.366738 3.844403 4.425715 4.666132 31 C 3.551204 3.092113 2.557070 3.118738 3.625005 32 H 3.131285 4.454135 5.157499 6.596030 7.552776 33 H 1.080664 2.847510 3.526868 4.801230 5.821441 34 H 4.365924 2.663779 1.921353 2.471824 3.048572 35 H 4.862593 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685949 5.840076 4.953261 5.697624 37 H 8.535404 6.468717 6.753636 6.299217 7.052406 38 H 9.998902 8.254149 8.482647 8.257799 8.857621 39 H 8.556006 7.242456 6.880322 7.045016 7.164378 40 H 6.799335 5.117466 4.578733 4.582174 4.735848 41 H 3.864704 3.802707 2.723001 3.875157 3.838152 42 H 5.317832 6.094004 5.431360 6.189481 6.109389 43 H 4.862914 5.049458 4.694525 5.099560 5.379517 44 H 2.727597 1.090503 2.193518 2.810902 4.225623 45 H 3.309841 1.091112 2.181690 2.753361 4.188320 46 H 5.988884 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610128 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942887 3.760032 2.451170 2.424746 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201988 7.933822 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713078 32 H 6.759459 7.928152 7.032780 8.803382 7.107620 33 H 5.676761 7.563842 7.156547 11.194086 8.009227 34 H 2.412188 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862354 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882385 4.631246 2.673440 3.409773 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359004 5.079787 4.953024 9.799768 6.063348 45 H 2.559324 3.872747 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168666 8.517693 5.050029 47 H 2.702896 4.532619 4.420898 9.432841 5.596719 48 H 3.435155 5.726814 5.396809 10.189076 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967896 8.999532 8.949005 7.849210 6.649380 27 C 8.626746 9.520300 9.268237 8.057026 6.988822 28 C 10.013043 10.904591 10.627080 9.395068 8.353973 29 C 10.780094 11.772781 11.621965 10.443721 9.319228 30 C 10.267467 11.363529 11.376712 10.291140 9.073506 31 C 8.911930 10.034652 10.110673 9.076476 7.823893 32 H 7.867462 8.299721 8.023343 7.273086 6.785103 33 H 9.013164 9.971215 10.031245 9.140859 8.092021 34 H 5.029540 5.920319 5.767781 4.661049 3.470593 35 H 6.797985 8.064121 8.383644 7.524491 6.151323 36 H 2.940049 4.261548 5.278875 5.290471 4.290571 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173974 8.951195 8.567424 7.305157 6.340683 42 H 11.858653 12.838875 12.658546 11.460486 10.359553 43 H 11.003396 12.152338 12.248318 11.207785 9.956578 44 H 7.008916 8.164294 8.484999 7.726824 6.498051 45 H 5.334545 6.432045 6.740162 6.042625 4.862016 46 H 6.414540 7.393461 7.255448 6.089003 4.861690 47 H 6.811011 7.960329 8.092219 7.109954 5.798136 48 H 7.817979 8.910328 8.888746 7.764270 6.488127 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506552 5.411280 6.186171 6.971291 7.045972 33 H 3.029874 3.510024 3.877415 3.859448 3.416731 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271802 8.289872 9.586884 10.019058 9.199673 37 H 8.272335 9.073240 10.446638 11.099622 10.462034 38 H 9.975154 10.539348 11.924634 12.764111 12.310565 39 H 8.075042 8.096450 9.378543 10.519666 10.509919 40 H 5.840151 6.067103 7.410086 8.421877 8.264974 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908331 4.960762 4.031272 45 H 3.453177 4.465036 5.683900 6.108660 5.413907 46 H 3.330013 3.685451 4.785986 5.491121 5.257610 47 H 4.009168 4.748928 5.679545 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362703 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986961 4.937412 0.000000 35 H 2.822265 7.099926 4.713170 3.478063 0.000000 36 H 7.829451 8.733355 8.487921 5.171037 5.219397 37 H 9.082592 8.327739 9.187048 5.558409 6.815499 38 H 10.966890 9.048667 10.807339 6.942574 8.936776 39 H 9.374133 7.326219 9.422355 4.961471 8.060636 40 H 7.073680 6.437637 7.516814 2.702911 5.604245 41 H 3.371253 5.057041 4.095678 3.176298 4.531468 42 H 3.392062 7.728222 4.621481 6.934235 6.071577 43 H 2.137780 7.850333 3.939601 6.552772 4.572899 44 H 2.797607 5.163370 2.683814 3.641946 2.564590 45 H 4.096521 4.613895 3.792838 2.552914 3.055812 46 H 4.260037 7.310676 6.159190 2.615243 3.063802 47 H 4.433247 8.530170 6.745736 3.861946 2.517265 48 H 3.079505 7.764848 5.621628 3.716993 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304243 4.963953 4.307959 0.000000 40 H 4.757400 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731771 9.991255 7.242772 5.377108 42 H 11.087191 12.184144 13.834691 11.494190 9.442574 43 H 9.715105 11.114770 13.068677 11.478329 9.188114 44 H 5.965668 7.011494 8.965234 8.253487 6.074756 45 H 4.771481 5.428518 7.244081 6.627491 4.575415 46 H 5.813910 6.860715 8.424549 6.308441 3.967559 47 H 5.432653 7.011760 8.900362 7.515220 5.116891 48 H 6.732058 8.111574 9.907312 8.017855 5.634460 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510141 0.000000 45 H 4.539573 7.164290 6.067818 1.773145 0.000000 46 H 3.523808 6.455017 6.092632 4.758723 4.400693 47 H 4.916953 6.925601 6.014276 4.911074 4.845059 48 H 3.563132 5.188297 4.585997 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574130647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030057950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000018 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3499 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3336 928. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000204 -0.000003036 -0.000001892 2 9 -0.000000455 -0.000001623 -0.000000974 3 9 0.000002176 0.000002607 0.000001247 4 8 0.000000626 0.000000778 0.000000182 5 7 -0.000002030 0.000001008 0.000000621 6 7 -0.000002044 0.000001331 0.000001357 7 7 -0.000003045 0.000002156 0.000001729 8 7 0.000000331 -0.000000881 -0.000000596 9 7 0.000000102 0.000002017 0.000001217 10 6 -0.000002709 0.000002184 0.000002122 11 6 -0.000002460 0.000001125 0.000001159 12 6 -0.000001491 -0.000000520 -0.000000028 13 6 0.000000221 -0.000000088 -0.000000186 14 6 0.000000725 -0.000001366 -0.000000915 15 6 0.000002327 -0.000001052 -0.000001045 16 6 0.000000360 -0.000001659 -0.000001148 17 6 -0.000000393 -0.000002491 -0.000001625 18 6 0.000000080 -0.000001422 -0.000000825 19 6 0.000000172 0.000001403 0.000000921 20 6 0.000000039 -0.000000665 -0.000000371 21 6 -0.000000693 -0.000001004 -0.000000654 22 6 -0.000000501 -0.000000426 -0.000000151 23 6 -0.000000059 0.000000781 0.000000481 24 6 0.000000769 0.000001110 0.000000569 25 6 0.000000757 0.000000389 0.000000156 26 6 0.000000476 0.000000178 0.000000082 27 6 0.000001254 0.000001245 0.000000536 28 6 0.000001322 0.000001573 0.000000879 29 6 0.000001159 0.000000851 0.000000292 30 6 0.000000518 -0.000000254 -0.000000259 31 6 0.000000040 -0.000000530 -0.000000298 32 1 -0.000002954 0.000003084 0.000002479 33 1 -0.000002252 0.000000667 0.000000913 34 1 0.000000589 0.000000362 0.000000321 35 1 0.000000330 -0.000001984 -0.000001337 36 1 -0.000000649 -0.000003153 -0.000001842 37 1 -0.000001303 -0.000001842 -0.000000960 38 1 -0.000001217 -0.000000647 -0.000000212 39 1 0.000001372 0.000001932 0.000001009 40 1 0.000001318 0.000000716 0.000000204 41 1 0.000001446 0.000001833 0.000000915 42 1 0.000001349 0.000001117 0.000000497 43 1 0.000000134 -0.000000838 -0.000000558 44 1 -0.000001843 -0.000001010 -0.000000400 45 1 -0.000001714 -0.000000565 -0.000000045 46 1 0.000002708 -0.000000444 -0.000000760 47 1 0.000002713 -0.000001971 -0.000001724 48 1 0.000002600 -0.000000975 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000046 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 109 DE= 6.32D-11 DEPred=-8.78D-12 R=-7.20D+00 Trust test=-7.20D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00242 0.00300 0.00337 0.00479 0.00687 Eigenvalues --- 0.00897 0.00973 0.01512 0.01620 0.01656 Eigenvalues --- 0.01815 0.01911 0.02049 0.02065 0.02125 Eigenvalues --- 0.02140 0.02159 0.02173 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02241 0.02243 0.02291 0.02323 0.02461 Eigenvalues --- 0.02493 0.02644 0.03079 0.03448 0.04688 Eigenvalues --- 0.04833 0.04907 0.05316 0.05533 0.05567 Eigenvalues --- 0.05639 0.06087 0.06471 0.06749 0.07257 Eigenvalues --- 0.07431 0.08455 0.08561 0.09370 0.12826 Eigenvalues --- 0.15269 0.15715 0.15835 0.15914 0.15991 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16022 Eigenvalues --- 0.16045 0.16118 0.16180 0.17103 0.18616 Eigenvalues --- 0.19433 0.20755 0.21412 0.22016 0.22192 Eigenvalues --- 0.22796 0.22988 0.23489 0.23863 0.24028 Eigenvalues --- 0.24416 0.24743 0.24961 0.24970 0.25086 Eigenvalues --- 0.25272 0.25426 0.25829 0.26018 0.27905 Eigenvalues --- 0.28081 0.29417 0.29829 0.30271 0.30747 Eigenvalues --- 0.31903 0.33781 0.34388 0.34466 0.34595 Eigenvalues --- 0.34625 0.34875 0.34878 0.34989 0.35303 Eigenvalues --- 0.35367 0.35391 0.35414 0.35431 0.35455 Eigenvalues --- 0.35660 0.35923 0.36145 0.36730 0.37114 Eigenvalues --- 0.41188 0.41499 0.42307 0.42560 0.42932 Eigenvalues --- 0.43242 0.44189 0.45384 0.46386 0.46634 Eigenvalues --- 0.46830 0.47004 0.47293 0.47424 0.47837 Eigenvalues --- 0.48335 0.48755 0.49338 0.51927 0.52643 Eigenvalues --- 0.53862 0.54317 0.55553 0.56206 0.59685 Eigenvalues --- 0.63924 0.67476 1.25908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.11114300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42186827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 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0.00000 3.13993 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01630 0.00000 0.00000 0.00000 0.00000 0.01630 D89 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D90 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D91 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D95 -0.00383 0.00000 0.00000 -0.00000 -0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13272 D99 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D100 0.00495 0.00000 0.00000 -0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.112939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984561 6.706576 2 9 0 -2.013902 10.796820 2.824169 3 9 0 2.464225 9.475803 0.054686 4 8 0 1.049264 8.394191 4.507855 5 7 0 1.082880 11.160502 5.095209 6 7 0 2.109128 10.876173 5.923569 7 7 0 2.699879 12.491261 4.453079 8 7 0 -0.529462 7.361480 6.476717 9 7 0 3.814891 4.263591 11.912351 10 6 0 3.051018 11.701032 5.500386 11 6 0 1.453049 12.115842 4.224254 12 6 0 -0.144421 10.404214 5.144752 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322159 4.372803 15 6 0 -1.376693 7.099891 3.447590 16 6 0 -1.519711 7.874378 5.800286 17 6 0 -2.201389 7.296838 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735889 11.210893 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089875 6.417076 10.052484 22 6 0 0.857224 5.852491 10.892014 23 6 0 2.034406 5.315558 10.349294 24 6 0 2.251685 5.350561 8.964496 25 6 0 1.295001 5.914457 8.134171 26 6 0 0.063132 9.644427 2.769080 27 6 0 1.203945 9.323248 2.033710 28 6 0 1.350988 9.800106 0.739063 29 6 0 0.394718 10.599315 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024541 11.737381 5.970433 33 1 0 0.791161 12.502618 3.462584 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956944 4.125576 36 1 0 -2.739526 7.104586 8.979827 37 1 0 -0.985638 6.851692 10.484774 38 1 0 0.697454 5.832041 11.965098 39 1 0 3.163566 4.934058 8.548898 40 1 0 1.454362 5.936678 7.061477 41 1 0 1.972798 8.705785 2.481431 42 1 0 0.543997 10.955181 -0.885121 43 1 0 -1.529216 11.547650 0.425439 44 1 0 -0.975086 11.056994 4.874438 45 1 0 -0.276060 10.079113 6.177955 46 1 0 -0.498531 6.482907 3.651314 47 1 0 -2.273877 6.495021 3.601591 48 1 0 -1.346507 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414364 3.857453 5.491192 2.828178 0.000000 6 N 5.918661 5.158677 6.044081 3.047588 1.349151 7 N 7.604249 5.267278 5.338013 4.417411 2.190419 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022890 8.918358 10.074953 10 C 7.199029 5.799409 5.911989 3.990907 2.080843 11 C 6.558808 3.964822 5.037616 3.754219 1.344717 12 C 4.052407 3.005696 5.794459 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744835 3.802890 5.648841 2.946972 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250791 17 C 1.714922 6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293925 19 C 8.184067 11.505282 12.133925 7.885542 9.078217 20 C 3.979944 7.583907 9.423986 4.683236 5.988818 21 C 4.700435 8.667905 10.762676 5.995793 6.960605 22 C 6.075047 9.888370 11.539432 6.874198 7.863132 23 C 6.759568 10.151874 11.111766 6.676144 7.916703 24 C 6.290301 9.249897 9.820769 5.529118 7.077634 25 C 4.973003 7.936147 8.906646 4.399959 6.066406 26 C 5.254859 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602523 4.082106 1.346418 4.033786 4.571495 29 C 7.848566 3.620325 2.355970 4.946636 5.045402 30 C 6.926737 2.346904 3.614158 4.797021 4.627949 31 C 5.594078 1.355625 4.073139 3.684588 3.621764 32 H 7.994054 6.873604 6.522682 4.708325 3.122848 33 H 6.728614 3.344503 4.855360 4.247162 2.133505 34 H 4.076663 4.769138 5.747011 0.978883 3.237586 35 H 2.859032 2.265174 6.244495 3.361237 4.105286 36 H 2.451018 7.214655 10.599992 6.001378 6.793489 37 H 4.426877 8.677915 11.294876 6.499514 7.203611 38 H 6.776610 10.749747 12.579999 7.892962 8.702667 39 H 7.115643 9.692816 9.657544 5.724755 7.417940 40 H 4.911213 7.321517 7.914565 3.567136 5.593974 41 H 6.561618 4.514828 2.592975 2.248644 3.694512 42 H 8.887387 4.508521 2.599822 5.991507 6.008069 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108305 2.313100 6.128542 3.364951 2.072361 45 H 3.472939 3.844876 6.735545 2.717477 2.046572 46 H 4.221832 4.646543 5.538147 2.604292 5.144471 47 H 3.518556 4.379206 6.626854 3.933373 5.938470 48 H 4.646110 3.475037 4.927584 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390494 0.000000 9 N 9.083027 11.161476 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849484 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268308 4.342522 2.936185 9.932446 4.233658 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833471 3.156238 10.327116 6.707392 16 C 4.711098 6.398087 1.304307 8.879927 5.968650 17 C 5.997142 8.001864 2.305017 7.760174 7.317604 18 C 5.207990 7.321520 1.376173 6.856095 6.512304 19 C 8.153602 10.291440 6.471178 1.163359 9.006905 20 C 5.575680 7.805395 2.454857 5.389448 6.798412 21 C 6.462748 8.719621 3.724412 4.831542 7.648987 22 C 7.175659 9.430192 4.867729 3.509057 8.251534 23 C 7.107255 9.311226 5.075044 2.592278 8.082060 24 C 6.308721 8.458331 4.238823 3.509268 7.277876 25 C 5.492558 7.666712 2.858268 4.832168 6.595823 26 C 3.956526 4.229983 4.394268 11.252933 4.540608 27 C 4.285083 4.257638 5.156893 11.401961 4.591664 28 C 5.349000 4.780768 6.511810 12.710869 5.401279 29 C 6.049624 5.253064 7.185872 13.809296 6.093127 30 C 5.821922 5.226250 6.663021 13.695085 6.053936 31 C 4.845263 4.734382 5.331328 12.482712 5.328029 32 H 2.100639 2.150681 6.335912 9.550281 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244097 4.993192 1.871396 8.084035 4.359058 35 H 5.084491 6.084803 3.317761 10.924846 6.118859 36 H 6.861124 8.893528 3.349020 7.722132 8.170938 37 H 6.824852 9.042627 4.066017 5.637493 8.040822 38 H 7.996009 10.236471 5.828107 3.490162 9.043054 39 H 6.581256 8.608255 4.881063 3.490926 7.422805 40 H 5.110985 7.163631 2.511487 5.648211 6.181755 41 H 4.071545 4.329650 4.902119 10.586248 4.387271 42 H 6.986711 5.958502 8.262182 14.807140 6.900445 43 H 6.627055 5.915871 7.425731 14.613902 6.837920 44 H 3.262782 3.967372 4.052493 10.891576 4.125059 45 H 2.527674 4.201175 2.745724 9.134521 3.762867 46 H 5.591405 6.853683 2.959012 9.579964 6.576260 47 H 6.617915 7.836975 3.472763 10.541399 7.685212 48 H 6.028815 6.809966 4.157433 11.270749 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505720 1.501887 2.481021 17 C 7.162900 4.732662 4.781256 3.914684 4.691805 18 C 6.620005 4.331806 4.226513 3.661932 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227825 20 C 7.321856 5.299508 5.225499 4.916064 5.463555 21 C 8.296073 6.323455 6.462046 6.129622 6.763636 22 C 9.167529 7.399492 7.522732 7.323844 7.871838 23 C 9.170494 7.597958 7.554991 7.514543 7.902719 24 C 8.299202 6.772826 6.532834 6.569519 6.830925 25 C 7.332777 5.582695 5.284214 5.209738 5.523337 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557966 3.558815 2.529397 3.631769 3.688098 28 C 4.185643 4.691619 3.804263 4.784179 4.697609 29 C 4.493842 5.048851 4.347037 5.135732 5.138075 30 C 4.199795 4.366736 3.844403 4.425716 4.666134 31 C 3.551194 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157495 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048569 35 H 4.862587 2.744967 2.170136 1.093037 2.158187 36 H 8.081203 5.685940 5.840073 4.953262 5.697629 37 H 8.535372 6.468685 6.753616 6.299210 7.052409 38 H 9.998887 8.254128 8.482633 8.257794 8.857622 39 H 8.556076 7.242485 6.880338 7.045019 7.164365 40 H 6.799405 5.117501 4.578755 4.582177 4.735834 41 H 3.864719 3.802704 2.723000 3.875160 3.838157 42 H 5.317821 6.094001 5.431359 6.189484 6.109394 43 H 4.862894 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988897 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515732 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750645 8.692782 29 C 6.577140 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759473 7.928171 7.032807 8.803439 7.107657 33 H 5.676759 7.563827 7.156547 11.194110 8.009236 34 H 2.412189 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631246 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603845 13.824027 10.567393 43 H 6.510145 8.765871 8.639109 13.541961 9.826087 44 H 3.358996 5.079771 4.953015 9.799768 6.063343 45 H 2.559328 3.872741 3.486410 8.044743 4.415803 46 H 2.756281 4.797671 4.168664 8.517684 5.050024 47 H 2.702897 4.532628 4.420900 9.432834 5.596719 48 H 3.435155 5.726817 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849219 6.649390 27 C 8.626735 9.520290 9.268236 8.057034 6.988832 28 C 10.013032 10.904581 10.627078 9.395077 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291148 9.073515 31 C 8.911919 10.034643 10.110672 9.076485 7.823902 32 H 7.867478 8.299746 8.023395 7.273163 6.785175 33 H 9.013149 9.971208 10.031265 9.140903 8.092062 34 H 5.029530 5.920311 5.767780 4.661057 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940053 4.261550 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951184 8.567421 7.305166 6.340694 42 H 11.858642 12.838865 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956586 44 H 7.008895 8.164278 8.484998 7.726837 6.498065 45 H 5.334526 6.432031 6.740162 6.042642 4.862035 46 H 6.414540 7.393459 7.255440 6.088990 4.861677 47 H 6.811018 7.960333 8.092214 7.109940 5.798123 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506531 5.411247 6.186126 6.971246 7.045937 33 H 3.029890 3.510053 3.877440 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048137 5.009178 5.062402 4.102054 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272316 9.073221 10.446619 11.099602 10.462015 38 H 9.975139 10.539332 11.924618 12.764095 12.310551 39 H 8.075058 8.096467 9.378560 10.519682 10.509935 40 H 5.840171 6.067125 7.410107 8.421896 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330016 3.685458 4.785994 5.491128 5.257614 47 H 4.009170 4.748933 5.679551 6.002379 5.433433 48 H 2.665080 3.207651 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362679 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986975 4.937436 0.000000 35 H 2.822265 7.099925 4.713161 3.478064 0.000000 36 H 7.829448 8.733375 8.487902 5.171035 5.219398 37 H 9.082573 8.327732 9.187009 5.558393 6.815492 38 H 10.966876 9.048677 10.807318 6.942562 8.936772 39 H 9.374149 7.326320 9.422421 4.961487 8.060640 40 H 7.073698 6.437728 7.516877 2.702937 5.604249 41 H 3.371253 5.057011 4.095713 3.176298 4.531471 42 H 3.392062 7.728172 4.621492 6.934235 6.071579 43 H 2.137780 7.850298 3.939589 6.552772 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564585 45 H 4.096523 4.613901 3.792832 2.552915 3.055819 46 H 4.260039 7.310676 6.159208 2.615239 3.063802 47 H 4.433247 8.530171 6.745740 3.861944 2.517264 48 H 3.079505 7.764836 5.621638 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242790 5.377132 42 H 11.087191 12.184125 13.834675 11.494206 9.442593 43 H 9.715102 11.114751 13.068663 11.478344 9.188130 44 H 5.965651 7.011458 8.965210 8.253511 6.074783 45 H 4.771474 5.428484 7.244058 6.627518 4.575450 46 H 5.813914 6.860718 8.424548 6.308424 3.967540 47 H 5.432663 7.011774 8.900371 7.515200 5.116867 48 H 6.732063 8.111575 9.907311 8.017843 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523816 6.455024 6.092635 4.758719 4.400694 47 H 4.916959 6.925606 6.014276 4.911068 4.845064 48 H 3.563136 5.188304 4.585999 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574268463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030195508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000017 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2615 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3125 1512. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 -0.000003003 -0.000001846 2 9 -0.000000512 -0.000001596 -0.000000919 3 9 0.000002116 0.000002605 0.000001291 4 8 0.000000664 0.000000718 0.000000447 5 7 -0.000002145 0.000000557 0.000000913 6 7 -0.000002320 0.000001517 0.000001270 7 7 -0.000002651 0.000002145 0.000001975 8 7 0.000000433 -0.000000851 -0.000000721 9 7 0.000000133 0.000002004 0.000001245 10 6 -0.000002709 0.000002391 0.000001821 11 6 -0.000002369 0.000001078 0.000001143 12 6 -0.000001384 -0.000000320 0.000000003 13 6 0.000000014 -0.000000172 -0.000000131 14 6 0.000000808 -0.000001245 -0.000000977 15 6 0.000002271 -0.000001194 -0.000001160 16 6 0.000000433 -0.000001682 -0.000001072 17 6 -0.000000358 -0.000002561 -0.000001540 18 6 0.000000006 -0.000001378 -0.000000848 19 6 0.000000114 0.000001425 0.000000903 20 6 0.000000032 -0.000000657 -0.000000478 21 6 -0.000000692 -0.000001073 -0.000000507 22 6 -0.000000747 -0.000000328 -0.000000109 23 6 0.000000161 0.000000684 0.000000421 24 6 0.000000814 0.000001115 0.000000572 25 6 0.000000763 0.000000462 0.000000129 26 6 0.000000521 0.000000146 -0.000000007 27 6 0.000001149 0.000001240 0.000000618 28 6 0.000001463 0.000001578 0.000000710 29 6 0.000001129 0.000000833 0.000000342 30 6 0.000000417 -0.000000236 -0.000000200 31 6 0.000000172 -0.000000550 -0.000000411 32 1 -0.000003039 0.000003052 0.000002462 33 1 -0.000002340 0.000000715 0.000000788 34 1 0.000000548 0.000000481 0.000000154 35 1 0.000000362 -0.000001986 -0.000001322 36 1 -0.000000724 -0.000003118 -0.000001888 37 1 -0.000001285 -0.000001890 -0.000000954 38 1 -0.000001230 -0.000000664 -0.000000196 39 1 0.000001389 0.000001956 0.000000990 40 1 0.000001347 0.000000711 0.000000230 41 1 0.000001456 0.000001837 0.000000907 42 1 0.000001363 0.000001121 0.000000467 43 1 0.000000154 -0.000000837 -0.000000559 44 1 -0.000001843 -0.000001023 -0.000000309 45 1 -0.000001700 -0.000000659 -0.000000125 46 1 0.000002716 -0.000000436 -0.000000747 47 1 0.000002733 -0.000001935 -0.000001705 48 1 0.000002596 -0.000000976 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000027 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 110 DE= -6.28D-11 DEPred=-1.11D-11 R= 5.64D+00 Trust test= 5.64D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00237 0.00288 0.00324 0.00453 0.00748 Eigenvalues --- 0.00893 0.00975 0.01517 0.01619 0.01656 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02174 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02324 0.02463 Eigenvalues --- 0.02493 0.02630 0.03079 0.03448 0.04687 Eigenvalues --- 0.04833 0.04900 0.05316 0.05541 0.05573 Eigenvalues --- 0.05639 0.06092 0.06459 0.06780 0.07302 Eigenvalues --- 0.07439 0.08456 0.08572 0.09372 0.12838 Eigenvalues --- 0.15320 0.15733 0.15839 0.15920 0.15991 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16022 Eigenvalues --- 0.16047 0.16113 0.16187 0.17141 0.18613 Eigenvalues --- 0.19495 0.20723 0.21451 0.22022 0.22196 Eigenvalues --- 0.22777 0.22990 0.23497 0.23840 0.24049 Eigenvalues --- 0.24408 0.24740 0.24960 0.24978 0.25087 Eigenvalues --- 0.25280 0.25451 0.25834 0.26021 0.27905 Eigenvalues --- 0.28118 0.29407 0.29827 0.30264 0.30741 Eigenvalues --- 0.31933 0.33776 0.34393 0.34465 0.34601 Eigenvalues --- 0.34624 0.34876 0.34891 0.34991 0.35303 Eigenvalues --- 0.35368 0.35390 0.35414 0.35430 0.35456 Eigenvalues --- 0.35659 0.35923 0.36166 0.36737 0.37113 Eigenvalues --- 0.41238 0.41516 0.42299 0.42557 0.42940 Eigenvalues --- 0.43246 0.44244 0.45384 0.46380 0.46649 Eigenvalues --- 0.46838 0.47011 0.47307 0.47417 0.47839 Eigenvalues --- 0.48345 0.48764 0.49325 0.51941 0.52624 Eigenvalues --- 0.53939 0.54274 0.55440 0.56206 0.59631 Eigenvalues --- 0.64134 0.67640 1.25936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.37771584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36733695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.427662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984557 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464210 9.475790 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160496 5.095213 6 7 0 2.109123 10.876168 5.923587 7 7 0 2.699904 12.491236 4.453088 8 7 0 -0.529462 7.361486 6.476717 9 7 0 3.814897 4.263608 11.912354 10 6 0 3.051024 11.701016 5.500406 11 6 0 1.453074 12.115824 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099895 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296832 8.062143 18 6 0 -0.888187 7.035689 7.764750 19 6 0 3.015963 4.735903 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089887 6.417053 10.052481 22 6 0 0.857213 5.852472 10.892011 23 6 0 2.034410 5.315568 10.349295 24 6 0 2.251702 5.350596 8.964500 25 6 0 1.295016 5.914488 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323244 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599311 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893632 10.448153 2.145099 32 1 0 4.024543 11.737361 5.970465 33 1 0 0.791197 12.502598 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242407 8.956951 4.125579 36 1 0 -2.739530 7.104578 8.979823 37 1 0 -0.985662 6.851646 10.484769 38 1 0 0.697433 5.832002 11.965093 39 1 0 3.163595 4.934116 8.548903 40 1 0 1.454388 5.936728 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955175 -0.885127 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079115 6.177952 46 1 0 -0.498537 6.482911 3.651310 47 1 0 -2.273884 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241511 4.796115 0.000000 5 N 5.414368 3.857459 5.491203 2.828172 0.000000 6 N 5.918657 5.158683 6.044110 3.047591 1.349150 7 N 7.604255 5.267292 5.338024 4.417396 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022893 8.918358 10.074937 10 C 7.199027 5.799420 5.912019 3.990901 2.080843 11 C 6.558818 3.964833 5.037613 3.754202 1.344717 12 C 4.052414 3.005695 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172740 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875122 18 C 2.541727 6.310524 8.754308 4.025745 5.293920 19 C 8.184068 11.505281 12.133928 7.885542 9.078202 20 C 3.979944 7.583908 9.423987 4.683237 5.988809 21 C 4.700435 8.667914 10.762686 5.995803 6.960615 22 C 6.075046 9.888377 11.539442 6.874206 7.863137 23 C 6.759568 10.151874 11.111767 6.676145 7.916689 24 C 6.290303 9.249890 9.820762 5.529110 7.077602 25 C 4.973005 7.936140 8.906637 4.399948 6.066373 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423560 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627960 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994047 6.873615 6.522722 4.708323 3.122847 33 H 6.728631 3.344516 4.855336 4.247141 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237576 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793492 37 H 4.426876 8.677932 11.294893 6.499531 7.203638 38 H 6.776609 10.749758 12.580014 7.892975 8.702682 39 H 7.115645 9.692803 9.657528 5.724739 7.417893 40 H 4.911217 7.321503 7.914546 3.567112 5.593923 41 H 6.561618 4.514828 2.592975 2.248645 3.694517 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108319 2.313098 6.128543 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717477 2.046571 46 H 4.221828 4.646544 5.538139 2.604294 5.144469 47 H 3.518547 4.379209 6.626848 3.933375 5.938469 48 H 4.646105 3.475038 4.927578 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390479 0.000000 9 N 9.083003 11.161439 7.616853 0.000000 10 C 1.321603 1.358164 5.710043 9.849447 0.000000 11 C 2.203381 1.322076 5.622080 11.240215 2.086644 12 C 2.430592 3.595028 3.343741 9.959102 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833468 3.156241 10.327122 6.707392 16 C 4.711090 6.398082 1.304307 8.879928 5.968642 17 C 5.997133 8.001863 2.305017 7.760175 7.317595 18 C 5.207977 7.321509 1.376174 6.856096 6.512289 19 C 8.153578 10.291406 6.471179 1.163359 9.006870 20 C 5.575662 7.805376 2.454857 5.389449 6.798389 21 C 6.462749 8.719624 3.724415 4.831541 7.648985 22 C 7.175656 9.430187 4.867732 3.509057 8.251526 23 C 7.107232 9.311195 5.075045 2.592278 8.082028 24 C 6.308678 8.458278 4.238822 3.509268 7.277822 25 C 5.492516 7.666663 2.858267 4.832168 6.595771 26 C 3.956541 4.229988 4.394267 11.252934 4.540621 27 C 4.285106 4.257642 5.156892 11.401963 4.591684 28 C 5.349026 4.780781 6.511809 12.710871 5.401306 29 C 6.049649 5.253083 7.185871 13.809298 6.093155 30 C 5.821941 5.226270 6.663021 13.695085 6.053959 31 C 4.845277 4.734396 5.331328 12.482713 5.328045 32 H 2.100639 2.150680 6.335893 9.550235 1.081672 33 H 3.230915 2.150446 6.104118 12.182880 3.146765 34 H 3.244091 4.993173 1.871395 8.084037 4.359045 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861115 8.893529 3.349020 7.722135 8.170930 37 H 6.824870 9.042652 4.066022 5.637492 8.040839 38 H 7.996017 10.236480 5.828110 3.490161 9.043058 39 H 6.581199 8.608181 4.881060 3.490927 7.422731 40 H 5.110924 7.163561 2.511483 5.648211 6.181684 41 H 4.071568 4.329648 4.902118 10.586251 4.387288 42 H 6.986737 5.958525 8.262182 14.807142 6.900476 43 H 6.627072 5.915895 7.425732 14.613902 6.837943 44 H 3.262780 3.967376 4.052496 10.891574 4.125059 45 H 2.527668 4.201174 2.745721 9.134519 3.762863 46 H 5.591408 6.853674 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028823 6.809968 4.157436 11.270757 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732669 4.781259 3.914684 4.691802 18 C 6.620000 4.331808 4.226515 3.661933 4.345186 19 C 10.281977 8.883462 8.850535 8.888888 9.227831 20 C 7.321845 5.299508 5.225500 4.916065 5.463558 21 C 8.296082 6.323470 6.462056 6.129625 6.763635 22 C 9.167532 7.399503 7.522740 7.323847 7.871839 23 C 9.170474 7.597956 7.554992 7.514545 7.902724 24 C 8.299161 6.772811 6.532826 6.569519 6.830934 25 C 7.332738 5.582678 5.284205 5.209737 5.523345 26 C 3.187050 2.502835 1.520207 2.534758 3.001355 27 C 3.557960 3.558818 2.529397 3.631766 3.688094 28 C 4.185643 4.691623 3.804264 4.784177 4.697604 29 C 4.493848 5.048854 4.347037 5.135731 5.138071 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552775 33 H 1.080664 2.847510 3.526870 4.801230 5.821443 34 H 4.365929 2.663780 1.921353 2.471825 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535402 6.468713 6.753634 6.299216 7.052407 38 H 9.998902 8.254147 8.482645 8.257798 8.857622 39 H 8.556017 7.242459 6.880323 7.045017 7.164376 40 H 6.799346 5.117470 4.578736 4.582174 4.735846 41 H 3.864708 3.802706 2.723001 3.875157 3.838153 42 H 5.317829 6.094004 5.431360 6.189482 6.109390 43 H 4.862909 5.049458 4.694525 5.099561 5.379517 44 H 2.727595 1.090503 2.193518 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610128 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933822 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406287 7.713077 32 H 6.759462 7.928157 7.032787 8.803395 7.107629 33 H 5.676760 7.563839 7.156548 11.194091 8.009229 34 H 2.412189 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942284 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359002 5.079783 4.953022 9.799767 6.063346 45 H 2.559325 3.872746 3.486411 8.044741 4.415803 46 H 2.756281 4.797669 4.168666 8.517692 5.050028 47 H 2.702896 4.532621 4.420899 9.432840 5.596719 48 H 3.435155 5.726814 5.396809 10.189075 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967895 8.999531 8.949005 7.849211 6.649381 27 C 8.626745 9.520299 9.268237 8.057027 6.988823 28 C 10.013042 10.904590 10.627080 9.395069 8.353975 29 C 10.780093 11.772780 11.621965 10.443722 9.319229 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911929 10.034651 10.110673 9.076478 7.823894 32 H 7.867469 8.299730 8.023354 7.273100 6.785116 33 H 9.013163 9.971215 10.031249 9.140866 8.092028 34 H 5.029539 5.920318 5.767781 4.661050 3.470595 35 H 6.797985 8.064121 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290471 4.290571 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567423 7.305158 6.340684 42 H 11.858652 12.838874 12.658546 11.460487 10.359554 43 H 11.003395 12.152337 12.248318 11.207786 9.956579 44 H 7.008913 8.164291 8.484998 7.726825 6.498052 45 H 5.334542 6.432043 6.740161 6.042626 4.862017 46 H 6.414540 7.393461 7.255447 6.089002 4.861688 47 H 6.811012 7.960329 8.092219 7.109952 5.798135 48 H 7.817979 8.910327 8.888746 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411272 6.186161 6.971280 7.045964 33 H 3.029877 3.510030 3.877420 3.859450 3.416730 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272333 9.073238 10.446636 11.099619 10.462032 38 H 9.975152 10.539346 11.924632 12.764109 12.310564 39 H 8.075044 8.096452 9.378545 10.519668 10.509921 40 H 5.840153 6.067106 7.410089 8.421880 8.264976 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002376 5.433432 48 H 2.665079 3.207648 3.966904 4.283434 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362698 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986964 4.937417 0.000000 35 H 2.822265 7.099925 4.713167 3.478063 0.000000 36 H 7.829450 8.733361 8.487916 5.171036 5.219397 37 H 9.082590 8.327743 9.187043 5.558408 6.815498 38 H 10.966888 9.048674 10.807338 6.942573 8.936775 39 H 9.374135 7.326235 9.422366 4.961473 8.060636 40 H 7.073682 6.437651 7.516824 2.702914 5.604245 41 H 3.371253 5.057034 4.095686 3.176298 4.531469 42 H 3.392062 7.728211 4.621483 6.934235 6.071578 43 H 2.137780 7.850325 3.939598 6.552772 4.572899 44 H 2.797608 5.163371 2.683812 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055814 46 H 4.260037 7.310676 6.159194 2.615243 3.063802 47 H 4.433247 8.530170 6.745737 3.861946 2.517265 48 H 3.079505 7.764845 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304243 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731769 9.991253 7.242774 5.377111 42 H 11.087191 12.184142 13.834689 11.494192 9.442576 43 H 9.715104 11.114768 13.068676 11.478331 9.188116 44 H 5.965664 7.011489 8.965231 8.253489 6.074759 45 H 4.771480 5.428514 7.244078 6.627494 4.575418 46 H 5.813911 6.860715 8.424549 6.308439 3.967557 47 H 5.432654 7.011762 8.900363 7.515218 5.116888 48 H 6.732058 8.111575 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916954 6.925602 6.014276 4.911073 4.845060 48 H 3.563133 5.188299 4.585997 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574136518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030063769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000015 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2399 613. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000214 -0.000003032 -0.000001893 2 9 -0.000000451 -0.000001624 -0.000000959 3 9 0.000002167 0.000002607 0.000001252 4 8 0.000000628 0.000000759 0.000000228 5 7 -0.000002017 0.000000947 0.000000656 6 7 -0.000002086 0.000001354 0.000001345 7 7 -0.000003003 0.000002162 0.000001740 8 7 0.000000359 -0.000000878 -0.000000599 9 7 0.000000108 0.000002009 0.000001220 10 6 -0.000002720 0.000002195 0.000002105 11 6 -0.000002455 0.000001125 0.000001158 12 6 -0.000001483 -0.000000483 -0.000000023 13 6 0.000000208 -0.000000101 -0.000000177 14 6 0.000000739 -0.000001353 -0.000000925 15 6 0.000002321 -0.000001073 -0.000001065 16 6 0.000000365 -0.000001653 -0.000001124 17 6 -0.000000388 -0.000002499 -0.000001607 18 6 0.000000072 -0.000001414 -0.000000857 19 6 0.000000155 0.000001421 0.000000914 20 6 0.000000037 -0.000000666 -0.000000385 21 6 -0.000000691 -0.000001010 -0.000000624 22 6 -0.000000523 -0.000000419 -0.000000147 23 6 -0.000000031 0.000000765 0.000000470 24 6 0.000000773 0.000001112 0.000000575 25 6 0.000000767 0.000000390 0.000000150 26 6 0.000000471 0.000000179 0.000000058 27 6 0.000001235 0.000001248 0.000000549 28 6 0.000001351 0.000001568 0.000000856 29 6 0.000001151 0.000000853 0.000000295 30 6 0.000000502 -0.000000251 -0.000000248 31 6 0.000000057 -0.000000542 -0.000000302 32 1 -0.000002963 0.000003082 0.000002478 33 1 -0.000002261 0.000000672 0.000000894 34 1 0.000000578 0.000000380 0.000000295 35 1 0.000000334 -0.000001982 -0.000001338 36 1 -0.000000659 -0.000003151 -0.000001844 37 1 -0.000001305 -0.000001844 -0.000000960 38 1 -0.000001221 -0.000000648 -0.000000212 39 1 0.000001372 0.000001935 0.000001005 40 1 0.000001321 0.000000716 0.000000207 41 1 0.000001446 0.000001836 0.000000912 42 1 0.000001351 0.000001118 0.000000490 43 1 0.000000136 -0.000000838 -0.000000559 44 1 -0.000001844 -0.000001010 -0.000000390 45 1 -0.000001713 -0.000000578 -0.000000058 46 1 0.000002708 -0.000000442 -0.000000758 47 1 0.000002717 -0.000001966 -0.000001721 48 1 0.000002600 -0.000000976 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003151 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000037 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 111 DE= 4.77D-11 DEPred=-6.43D-12 R=-7.43D+00 Trust test=-7.43D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00246 0.00298 0.00336 0.00479 0.00691 Eigenvalues --- 0.00895 0.00974 0.01513 0.01620 0.01656 Eigenvalues --- 0.01815 0.01911 0.02049 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02241 0.02243 0.02292 0.02323 0.02461 Eigenvalues --- 0.02493 0.02643 0.03079 0.03448 0.04688 Eigenvalues --- 0.04833 0.04922 0.05314 0.05536 0.05569 Eigenvalues --- 0.05639 0.06088 0.06473 0.06929 0.07258 Eigenvalues --- 0.07444 0.08443 0.08569 0.09370 0.12836 Eigenvalues --- 0.15268 0.15723 0.15836 0.15915 0.15991 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16022 Eigenvalues --- 0.16045 0.16114 0.16179 0.17110 0.18608 Eigenvalues --- 0.19452 0.20741 0.21399 0.22017 0.22206 Eigenvalues --- 0.22816 0.22990 0.23489 0.23863 0.24042 Eigenvalues --- 0.24412 0.24744 0.24958 0.24973 0.25088 Eigenvalues --- 0.25273 0.25430 0.25828 0.26011 0.27905 Eigenvalues --- 0.28086 0.29407 0.29824 0.30272 0.30744 Eigenvalues --- 0.31909 0.33779 0.34394 0.34466 0.34597 Eigenvalues --- 0.34633 0.34876 0.34885 0.34989 0.35303 Eigenvalues --- 0.35367 0.35391 0.35413 0.35431 0.35455 Eigenvalues --- 0.35659 0.35923 0.36151 0.36743 0.37123 Eigenvalues --- 0.41194 0.41507 0.42305 0.42546 0.42941 Eigenvalues --- 0.43219 0.44250 0.45384 0.46403 0.46654 Eigenvalues --- 0.46834 0.47006 0.47299 0.47424 0.47841 Eigenvalues --- 0.48339 0.48772 0.49336 0.51927 0.52627 Eigenvalues --- 0.53890 0.54276 0.55558 0.56205 0.59682 Eigenvalues --- 0.63971 0.67581 1.25930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.99604766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45513452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 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D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.095631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984561 6.706576 2 9 0 -2.013902 10.796820 2.824170 3 9 0 2.464224 9.475802 0.054686 4 8 0 1.049264 8.394191 4.507855 5 7 0 1.082880 11.160502 5.095209 6 7 0 2.109128 10.876173 5.923569 7 7 0 2.699880 12.491260 4.453079 8 7 0 -0.529462 7.361480 6.476717 9 7 0 3.814891 4.263592 11.912351 10 6 0 3.051018 11.701032 5.500386 11 6 0 1.453050 12.115841 4.224254 12 6 0 -0.144421 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322159 4.372803 15 6 0 -1.376694 7.099891 3.447590 16 6 0 -1.519711 7.874378 5.800286 17 6 0 -2.201390 7.296837 8.062146 18 6 0 -0.888186 7.035689 7.764751 19 6 0 3.015957 4.735890 11.210894 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089876 6.417074 10.052484 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034406 5.315558 10.349294 24 6 0 2.251686 5.350563 8.964497 25 6 0 1.295002 5.914459 8.134172 26 6 0 0.063132 9.644427 2.769080 27 6 0 1.203945 9.323247 2.033709 28 6 0 1.350987 9.800106 0.739062 29 6 0 0.394717 10.599315 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024541 11.737380 5.970434 33 1 0 0.791162 12.502618 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956945 4.125577 36 1 0 -2.739526 7.104586 8.979827 37 1 0 -0.985640 6.851690 10.484773 38 1 0 0.697453 5.832039 11.965098 39 1 0 3.163568 4.934061 8.548898 40 1 0 1.454364 5.936681 7.061478 41 1 0 1.972797 8.705785 2.481430 42 1 0 0.543996 10.955181 -0.885121 43 1 0 -1.529217 11.547650 0.425440 44 1 0 -0.975086 11.056994 4.874437 45 1 0 -0.276060 10.079113 6.177955 46 1 0 -0.498531 6.482907 3.651314 47 1 0 -2.273877 6.495021 3.601591 48 1 0 -1.346508 7.412869 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414364 3.857453 5.491193 2.828178 0.000000 6 N 5.918661 5.158677 6.044082 3.047588 1.349151 7 N 7.604250 5.267278 5.338014 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352100 9 N 9.344814 12.619546 13.022890 8.918358 10.074953 10 C 7.199029 5.799409 5.911991 3.990907 2.080843 11 C 6.558808 3.964822 5.037616 3.754219 1.344717 12 C 4.052407 3.005695 5.794459 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744835 3.802890 5.648841 2.946972 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250791 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293925 19 C 8.184067 11.505281 12.133926 7.885542 9.078217 20 C 3.979944 7.583907 9.423986 4.683236 5.988818 21 C 4.700435 8.667906 10.762677 5.995794 6.960606 22 C 6.075047 9.888370 11.539433 6.874198 7.863133 23 C 6.759568 10.151874 11.111766 6.676144 7.916703 24 C 6.290301 9.249896 9.820769 5.529118 7.077633 25 C 4.973003 7.936147 8.906646 4.399958 6.066404 26 C 5.254859 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626400 2.351194 2.647351 3.572526 28 C 7.602523 4.082106 1.346418 4.033786 4.571496 29 C 7.848566 3.620325 2.355970 4.946637 5.045402 30 C 6.926737 2.346904 3.614158 4.797021 4.627950 31 C 5.594078 1.355625 4.073139 3.684588 3.621764 32 H 7.994054 6.873604 6.522684 4.708325 3.122848 33 H 6.728614 3.344503 4.855360 4.247162 2.133505 34 H 4.076663 4.769138 5.747012 0.978883 3.237586 35 H 2.859032 2.265174 6.244495 3.361237 4.105286 36 H 2.451018 7.214655 10.599992 6.001379 6.793489 37 H 4.426877 8.677916 11.294877 6.499515 7.203613 38 H 6.776610 10.749747 12.580000 7.892963 8.702669 39 H 7.115643 9.692815 9.657543 5.724754 7.417937 40 H 4.911213 7.321516 7.914564 3.567134 5.593971 41 H 6.561618 4.514828 2.592975 2.248644 3.694513 42 H 8.887387 4.508521 2.599822 5.991507 6.008070 43 H 7.368712 2.559799 4.514153 5.767060 5.364670 44 H 4.108306 2.313099 6.128542 3.364951 2.072361 45 H 3.472939 3.844876 6.735545 2.717477 2.046572 46 H 4.221832 4.646543 5.538147 2.604292 5.144471 47 H 3.518555 4.379206 6.626854 3.933374 5.938470 48 H 4.646109 3.475037 4.927583 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390493 0.000000 9 N 9.083026 11.161475 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849483 0.000000 11 C 2.203381 1.322076 5.622090 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268308 4.342522 2.936185 9.932446 4.233658 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833471 3.156239 10.327116 6.707392 16 C 4.711097 6.398087 1.304307 8.879927 5.968650 17 C 5.997142 8.001864 2.305017 7.760174 7.317604 18 C 5.207990 7.321520 1.376173 6.856095 6.512304 19 C 8.153601 10.291439 6.471178 1.163359 9.006904 20 C 5.575680 7.805394 2.454857 5.389448 6.798411 21 C 6.462749 8.719622 3.724413 4.831542 7.648988 22 C 7.175660 9.430192 4.867730 3.509057 8.251535 23 C 7.107254 9.311225 5.075044 2.592278 8.082059 24 C 6.308719 8.458329 4.238823 3.509268 7.277874 25 C 5.492556 7.666710 2.858268 4.832168 6.595821 26 C 3.956527 4.229984 4.394268 11.252933 4.540609 27 C 4.285084 4.257638 5.156893 11.401961 4.591665 28 C 5.349001 4.780769 6.511810 12.710869 5.401281 29 C 6.049625 5.253065 7.185872 13.809296 6.093129 30 C 5.821922 5.226251 6.663021 13.695085 6.053937 31 C 4.845264 4.734382 5.331327 12.482712 5.328029 32 H 2.100639 2.150681 6.335911 9.550280 1.081672 33 H 3.230915 2.150446 6.104125 12.182901 3.146765 34 H 3.244097 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084803 3.317761 10.924846 6.118859 36 H 6.861124 8.893528 3.349020 7.722132 8.170938 37 H 6.824854 9.042629 4.066017 5.637493 8.040823 38 H 7.996010 10.236472 5.828107 3.490162 9.043055 39 H 6.581253 8.608252 4.881063 3.490926 7.422802 40 H 5.110981 7.163628 2.511486 5.648211 6.181752 41 H 4.071546 4.329650 4.902119 10.586248 4.387272 42 H 6.986712 5.958503 8.262182 14.807141 6.900446 43 H 6.627055 5.915872 7.425731 14.613902 6.837921 44 H 3.262782 3.967372 4.052493 10.891576 4.125059 45 H 2.527674 4.201175 2.745724 9.134521 3.762867 46 H 5.591405 6.853683 2.959012 9.579964 6.576260 47 H 6.617915 7.836975 3.472763 10.541399 7.685212 48 H 6.028815 6.809967 4.157434 11.270750 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162901 4.732663 4.781256 3.914684 4.691805 18 C 6.620005 4.331806 4.226513 3.661932 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227825 20 C 7.321856 5.299508 5.225499 4.916064 5.463556 21 C 8.296074 6.323456 6.462046 6.129622 6.763636 22 C 9.167530 7.399493 7.522732 7.323844 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902719 24 C 8.299200 6.772826 6.532833 6.569519 6.830926 25 C 7.332775 5.582694 5.284214 5.209738 5.523337 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557966 3.558815 2.529397 3.631769 3.688098 28 C 4.185643 4.691620 3.804263 4.784179 4.697609 29 C 4.493842 5.048851 4.347037 5.135732 5.138075 30 C 4.199795 4.366736 3.844403 4.425716 4.666134 31 C 3.551194 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157495 6.596032 7.552774 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048569 35 H 4.862587 2.744967 2.170135 1.093037 2.158187 36 H 8.081204 5.685940 5.840073 4.953262 5.697629 37 H 8.535374 6.468687 6.753617 6.299210 7.052409 38 H 9.998889 8.254129 8.482633 8.257794 8.857622 39 H 8.556073 7.242484 6.880337 7.045019 7.164366 40 H 6.799402 5.117499 4.578754 4.582177 4.735834 41 H 3.864719 3.802704 2.723001 3.875160 3.838157 42 H 5.317821 6.094001 5.431359 6.189484 6.109394 43 H 4.862895 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193517 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868739 7.214200 6.515733 10.418635 7.308208 28 C 6.129056 8.515473 7.875036 11.750645 8.692783 29 C 6.577140 8.977075 8.523887 12.808932 9.494789 30 C 5.864821 8.201985 7.933820 12.641438 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759472 7.928171 7.032806 8.803438 7.107657 33 H 5.676759 7.563828 7.156548 11.194110 8.009236 34 H 2.412189 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746876 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175228 5.882381 4.631246 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889136 7.110088 6.236018 9.646335 6.839396 42 H 7.644927 10.048592 9.603845 13.824028 10.567393 43 H 6.510145 8.765871 8.639109 13.541961 9.826087 44 H 3.358996 5.079772 4.953015 9.799768 6.063343 45 H 2.559327 3.872742 3.486410 8.044743 4.415803 46 H 2.756281 4.797671 4.168664 8.517684 5.050025 47 H 2.702897 4.532627 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626736 9.520290 9.268236 8.057034 6.988832 28 C 10.013032 10.904581 10.627078 9.395077 8.353983 29 C 10.780084 11.772772 11.621964 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073515 31 C 8.911920 10.034643 10.110672 9.076484 7.823902 32 H 7.867478 8.299746 8.023394 7.273161 6.785172 33 H 9.013150 9.971209 10.031265 9.140901 8.092060 34 H 5.029531 5.920311 5.767780 4.661057 3.470604 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173963 8.951185 8.567422 7.305166 6.340693 42 H 11.858643 12.838865 12.658545 11.460494 10.359562 43 H 11.003386 12.152330 12.248317 11.207792 9.956586 44 H 7.008896 8.164279 8.484998 7.726836 6.498064 45 H 5.334527 6.432032 6.740162 6.042641 4.862034 46 H 6.414540 7.393459 7.255441 6.088991 4.861678 47 H 6.811017 7.960332 8.092214 7.109941 5.798123 48 H 7.817978 8.910325 8.888740 7.764261 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506532 5.411248 6.186128 6.971247 7.045938 33 H 3.029890 3.510052 3.877440 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048136 5.009178 5.062402 4.102054 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272317 9.073222 10.446620 11.099603 10.462016 38 H 9.975140 10.539333 11.924619 12.764096 12.310552 39 H 8.075057 8.096466 9.378559 10.519682 10.509934 40 H 5.840170 6.067124 7.410106 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908331 4.960763 4.031273 45 H 3.453177 4.465033 5.683896 6.108658 5.413907 46 H 3.330016 3.685458 4.785993 5.491128 5.257614 47 H 4.009170 4.748933 5.679551 6.002379 5.433433 48 H 2.665080 3.207651 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362680 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986975 4.937435 0.000000 35 H 2.822264 7.099925 4.713161 3.478064 0.000000 36 H 7.829448 8.733375 8.487902 5.171035 5.219398 37 H 9.082574 8.327733 9.187011 5.558394 6.815493 38 H 10.966876 9.048678 10.807320 6.942562 8.936772 39 H 9.374148 7.326316 9.422418 4.961486 8.060639 40 H 7.073697 6.437725 7.516875 2.702936 5.604249 41 H 3.371253 5.057012 4.095713 3.176298 4.531470 42 H 3.392062 7.728174 4.621492 6.934235 6.071579 43 H 2.137780 7.850299 3.939589 6.552772 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564585 45 H 4.096522 4.613901 3.792833 2.552915 3.055819 46 H 4.260039 7.310676 6.159208 2.615239 3.063802 47 H 4.433247 8.530171 6.745740 3.861944 2.517265 48 H 3.079505 7.764837 5.621638 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991239 7.242790 5.377131 42 H 11.087191 12.184126 13.834676 11.494205 9.442592 43 H 9.715102 11.114752 13.068664 11.478343 9.188130 44 H 5.965652 7.011460 8.965211 8.253510 6.074782 45 H 4.771474 5.428486 7.244059 6.627517 4.575448 46 H 5.813914 6.860718 8.424548 6.308425 3.967541 47 H 5.432662 7.011773 8.900370 7.515201 5.116868 48 H 6.732062 8.111575 9.907311 8.017843 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455024 6.092635 4.758719 4.400694 47 H 4.916958 6.925606 6.014276 4.911068 4.845063 48 H 3.563136 5.188303 4.585999 4.420075 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574189462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030116521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000014 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2977. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2789 2670. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000234 -0.000003003 -0.000001868 2 9 -0.000000512 -0.000001594 -0.000000931 3 9 0.000002114 0.000002604 0.000001290 4 8 0.000000646 0.000000740 0.000000430 5 7 -0.000002067 0.000000638 0.000000851 6 7 -0.000002309 0.000001509 0.000001288 7 7 -0.000002755 0.000002200 0.000001860 8 7 0.000000412 -0.000000853 -0.000000705 9 7 0.000000177 0.000001984 0.000001284 10 6 -0.000002735 0.000002281 0.000001929 11 6 -0.000002384 0.000001065 0.000001148 12 6 -0.000001384 -0.000000326 0.000000015 13 6 0.000000036 -0.000000168 -0.000000136 14 6 0.000000790 -0.000001256 -0.000000971 15 6 0.000002279 -0.000001189 -0.000001156 16 6 0.000000436 -0.000001673 -0.000001069 17 6 -0.000000355 -0.000002559 -0.000001536 18 6 0.000000022 -0.000001375 -0.000000879 19 6 -0.000000096 0.000001536 0.000000715 20 6 0.000000026 -0.000000655 -0.000000485 21 6 -0.000000672 -0.000001087 -0.000000459 22 6 -0.000000606 -0.000000397 -0.000000155 23 6 0.000000210 0.000000662 0.000000484 24 6 0.000000795 0.000001113 0.000000711 25 6 0.000000813 0.000000431 0.000000140 26 6 0.000000525 0.000000150 0.000000002 27 6 0.000001141 0.000001241 0.000000623 28 6 0.000001468 0.000001574 0.000000711 29 6 0.000001125 0.000000834 0.000000338 30 6 0.000000417 -0.000000234 -0.000000202 31 6 0.000000177 -0.000000554 -0.000000400 32 1 -0.000003008 0.000003064 0.000002469 33 1 -0.000002308 0.000000698 0.000000814 34 1 0.000000552 0.000000475 0.000000159 35 1 0.000000362 -0.000001994 -0.000001320 36 1 -0.000000726 -0.000003125 -0.000001873 37 1 -0.000001308 -0.000001886 -0.000000958 38 1 -0.000001248 -0.000000662 -0.000000226 39 1 0.000001368 0.000001979 0.000000984 40 1 0.000001343 0.000000724 0.000000219 41 1 0.000001457 0.000001835 0.000000908 42 1 0.000001362 0.000001119 0.000000468 43 1 0.000000154 -0.000000836 -0.000000560 44 1 -0.000001838 -0.000001029 -0.000000306 45 1 -0.000001702 -0.000000651 -0.000000123 46 1 0.000002712 -0.000000436 -0.000000750 47 1 0.000002731 -0.000001937 -0.000001706 48 1 0.000002595 -0.000000977 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000033 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 112 DE= 1.18D-11 DEPred=-7.10D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00230 0.00282 0.00320 0.00444 0.00777 Eigenvalues --- 0.00892 0.00977 0.01514 0.01620 0.01656 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02326 0.02464 Eigenvalues --- 0.02493 0.02622 0.03080 0.03449 0.04686 Eigenvalues --- 0.04836 0.04914 0.05316 0.05547 0.05577 Eigenvalues --- 0.05639 0.06099 0.06454 0.06933 0.07330 Eigenvalues --- 0.07455 0.08459 0.08582 0.09375 0.12849 Eigenvalues --- 0.15350 0.15752 0.15841 0.15921 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16023 Eigenvalues --- 0.16048 0.16112 0.16190 0.17166 0.18610 Eigenvalues --- 0.19530 0.20683 0.21479 0.22023 0.22189 Eigenvalues --- 0.22766 0.22993 0.23503 0.23848 0.24059 Eigenvalues --- 0.24407 0.24740 0.24961 0.24976 0.25087 Eigenvalues --- 0.25274 0.25445 0.25836 0.26015 0.27907 Eigenvalues --- 0.28173 0.29416 0.29832 0.30275 0.30756 Eigenvalues --- 0.31950 0.33783 0.34401 0.34465 0.34603 Eigenvalues --- 0.34631 0.34878 0.34889 0.34994 0.35305 Eigenvalues --- 0.35368 0.35391 0.35420 0.35433 0.35456 Eigenvalues --- 0.35659 0.35923 0.36162 0.36750 0.37126 Eigenvalues --- 0.41063 0.41505 0.42302 0.42591 0.42966 Eigenvalues --- 0.43217 0.44291 0.45383 0.46486 0.46702 Eigenvalues --- 0.46843 0.47094 0.47308 0.47453 0.47841 Eigenvalues --- 0.48343 0.48814 0.49338 0.51959 0.52649 Eigenvalues --- 0.54001 0.54287 0.55521 0.56223 0.59728 Eigenvalues --- 0.64151 0.67654 1.25909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.48678854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30211753D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 -0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.230749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984555 6.706574 2 9 0 -2.013902 10.796833 2.824173 3 9 0 2.464203 9.475782 0.054669 4 8 0 1.049262 8.394194 4.507851 5 7 0 1.082891 11.160494 5.095213 6 7 0 2.109123 10.876168 5.923594 7 7 0 2.699914 12.491228 4.453089 8 7 0 -0.529462 7.361489 6.476718 9 7 0 3.814898 4.263612 11.912355 10 6 0 3.051028 11.701012 5.500413 11 6 0 1.453084 12.115818 4.224249 12 6 0 -0.144417 10.404219 5.144750 13 6 0 -0.083994 9.167704 4.205083 14 6 0 -1.387623 8.322166 4.372804 15 6 0 -1.376703 7.099898 3.447590 16 6 0 -1.519712 7.874384 5.800287 17 6 0 -2.201393 7.296830 8.062142 18 6 0 -0.888187 7.035689 7.764750 19 6 0 3.015963 4.735907 11.210896 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089894 6.417040 10.052480 22 6 0 0.857207 5.852460 10.892010 23 6 0 2.034411 5.315570 10.349296 24 6 0 2.251710 5.350613 8.964502 25 6 0 1.295024 5.914503 8.134176 26 6 0 0.063126 9.644429 2.769076 27 6 0 1.203933 9.323241 2.033700 28 6 0 1.350972 9.800095 0.739051 29 6 0 0.394703 10.599307 0.128554 30 6 0 -0.748836 10.926075 0.851645 31 6 0 -0.893633 10.448155 2.145099 32 1 0 4.024544 11.737357 5.970476 33 1 0 0.791211 12.502589 3.462563 34 1 0 0.849605 7.941607 5.352549 35 1 0 -2.242407 8.956954 4.125580 36 1 0 -2.739532 7.104574 8.979821 37 1 0 -0.985675 6.851621 10.484767 38 1 0 0.697421 5.831979 11.965091 39 1 0 3.163609 4.934144 8.548907 40 1 0 1.454401 5.936754 7.061485 41 1 0 1.972785 8.705775 2.481419 42 1 0 0.543979 10.955170 -0.885131 43 1 0 -1.529224 11.547655 0.425439 44 1 0 -0.975077 11.057006 4.874436 45 1 0 -0.276061 10.079116 6.177952 46 1 0 -0.498540 6.482913 3.651310 47 1 0 -2.273886 6.495030 3.601595 48 1 0 -1.346521 7.412876 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893389 0.000000 3 F 8.733768 5.428512 0.000000 4 O 4.621836 4.241511 4.796115 0.000000 5 N 5.414372 3.857460 5.491207 2.828169 0.000000 6 N 5.918657 5.158685 6.044124 3.047593 1.349150 7 N 7.604258 5.267295 5.338031 4.417390 2.190420 8 N 2.553787 5.229363 7.394253 2.726772 4.352089 9 N 9.344814 12.619546 13.022896 8.918360 10.074933 10 C 7.199027 5.799423 5.912033 3.990901 2.080843 11 C 6.558823 3.964836 5.037613 3.754195 1.344717 12 C 4.052418 3.005694 5.794464 2.422954 1.442461 13 C 4.016653 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985709 5.900311 2.441686 3.831634 15 C 3.744828 3.802893 5.648831 2.946975 5.025207 16 C 1.735255 4.200260 7.172738 2.922365 4.250787 17 C 1.714922 6.302499 9.520254 4.940035 5.875125 18 C 2.541727 6.310525 8.754308 4.025746 5.293920 19 C 8.184068 11.505281 12.133930 7.885544 9.078198 20 C 3.979944 7.583909 9.423987 4.683238 5.988808 21 C 4.700434 8.667919 10.762692 5.995809 6.960624 22 C 6.075046 9.888381 11.539448 6.874212 7.863143 23 C 6.759569 10.151874 11.111769 6.676146 7.916686 24 C 6.290303 9.249887 9.820759 5.529106 7.077589 25 C 4.973006 7.936137 8.906633 4.399943 6.066359 26 C 5.254862 2.375945 3.627894 2.357730 2.957920 27 C 6.423559 3.626400 2.351194 2.647352 3.572536 28 C 7.602522 4.082106 1.346417 4.033787 4.571510 29 C 7.848566 3.620325 2.355970 4.946637 5.045418 30 C 6.926740 2.346904 3.614158 4.797022 4.627964 31 C 5.594082 1.355625 4.073139 3.684589 3.621774 32 H 7.994047 6.873618 6.522741 4.708324 3.122847 33 H 6.728637 3.344519 4.855327 4.247132 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237573 35 H 2.859032 2.265178 6.244491 3.361236 4.105288 36 H 2.451016 7.214660 10.599991 6.001382 6.793496 37 H 4.426875 8.677940 11.294902 6.499540 7.203655 38 H 6.776608 10.749764 12.580023 7.892982 8.702694 39 H 7.115646 9.692797 9.657521 5.724731 7.417872 40 H 4.911218 7.321497 7.914537 3.567100 5.593900 41 H 6.561617 4.514828 2.592975 2.248645 3.694520 42 H 8.887387 4.508521 2.599822 5.991508 6.008086 43 H 7.368716 2.559799 4.514153 5.767061 5.364684 44 H 4.108325 2.313099 6.128545 3.364951 2.072362 45 H 3.472946 3.844872 6.735551 2.717476 2.046571 46 H 4.221826 4.646545 5.538134 2.604294 5.144468 47 H 3.518543 4.379211 6.626843 3.933375 5.938469 48 H 4.646102 3.475040 4.927573 3.338100 5.216050 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429565 6.390475 0.000000 9 N 9.082997 11.161429 7.616853 0.000000 10 C 1.321603 1.358164 5.710038 9.849437 0.000000 11 C 2.203381 1.322076 5.622077 11.240208 2.086644 12 C 2.430592 3.595027 3.343741 9.959102 3.466848 13 C 3.268315 4.342518 2.936185 9.932448 4.233661 14 C 4.599468 5.839133 2.466941 10.019128 5.691196 15 C 5.704541 6.833467 3.156242 10.327124 6.707393 16 C 4.711088 6.398080 1.304307 8.879928 5.968640 17 C 5.997132 8.001865 2.305017 7.760174 7.317595 18 C 5.207974 7.321507 1.376174 6.856096 6.512285 19 C 8.153572 10.291397 6.471179 1.163359 9.006860 20 C 5.575658 7.805372 2.454857 5.389449 6.798383 21 C 6.462755 8.719631 3.724417 4.831541 7.648991 22 C 7.175660 9.430192 4.867733 3.509057 8.251529 23 C 7.107227 9.311187 5.075045 2.592278 8.082019 24 C 6.308662 8.458258 4.238822 3.509268 7.277801 25 C 5.492499 7.666644 2.858266 4.832168 6.595751 26 C 3.956547 4.229990 4.394267 11.252935 4.540627 27 C 4.285116 4.257645 5.156892 11.401965 4.591693 28 C 5.349038 4.780787 6.511809 12.710873 5.401319 29 C 6.049659 5.253091 7.185871 13.809300 6.093167 30 C 5.821948 5.226278 6.663021 13.695087 6.053968 31 C 4.845282 4.734400 5.331328 12.482714 5.328051 32 H 2.100638 2.150681 6.335888 9.550222 1.081672 33 H 3.230915 2.150446 6.104115 12.182874 3.146765 34 H 3.244090 4.993167 1.871395 8.084038 4.359042 35 H 5.084491 6.084808 3.317761 10.924846 6.118862 36 H 6.861115 8.893532 3.349020 7.722135 8.170930 37 H 6.824885 9.042669 4.066024 5.637491 8.040855 38 H 7.996027 10.236491 5.828111 3.490161 9.043068 39 H 6.581175 8.608151 4.881059 3.490928 7.422701 40 H 5.110898 7.163530 2.511481 5.648211 6.181653 41 H 4.071579 4.329648 4.902118 10.586253 4.387297 42 H 6.986748 5.958534 8.262181 14.807144 6.900489 43 H 6.627078 5.915903 7.425732 14.613903 6.837952 44 H 3.262778 3.967378 4.052496 10.891573 4.125059 45 H 2.527665 4.201174 2.745719 9.134518 3.762861 46 H 5.591410 6.853671 2.959018 9.579975 6.576258 47 H 6.617916 7.836972 3.472766 10.541407 7.685211 48 H 6.028827 6.809968 4.157437 11.270759 6.880034 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324808 1.554218 0.000000 14 C 4.741674 2.544878 1.562854 0.000000 15 C 5.811226 3.913747 2.553569 1.532997 0.000000 16 C 5.413979 2.953173 2.505721 1.501887 2.481021 17 C 7.162909 4.732672 4.781260 3.914684 4.691800 18 C 6.620000 4.331810 4.226516 3.661933 4.345186 19 C 10.281970 8.883462 8.850535 8.888888 9.227833 20 C 7.321843 5.299509 5.225501 4.916066 5.463558 21 C 8.296091 6.323479 6.462061 6.129627 6.763634 22 C 9.167538 7.399510 7.522745 7.323849 7.871839 23 C 9.170469 7.597956 7.554993 7.514545 7.902725 24 C 8.299145 6.772803 6.532822 6.569518 6.830937 25 C 7.332722 5.582670 5.284200 5.209737 5.523348 26 C 3.187048 2.502835 1.520207 2.534757 3.001354 27 C 3.557958 3.558819 2.529398 3.631765 3.688091 28 C 4.185643 4.691625 3.804264 4.784175 4.697601 29 C 4.493851 5.048855 4.347037 5.135729 5.138068 30 C 4.199809 4.366739 3.844403 4.425715 4.666131 31 C 3.551203 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157500 6.596031 7.552777 33 H 1.080664 2.847510 3.526865 4.801228 5.821439 34 H 4.365922 2.663779 1.921353 2.471824 3.048572 35 H 4.862593 2.744967 2.170135 1.093037 2.158187 36 H 8.081216 5.685951 5.840077 4.953261 5.697623 37 H 8.535420 6.468728 6.753643 6.299219 7.052405 38 H 9.998915 8.254158 8.482652 8.257800 8.857620 39 H 8.555992 7.242447 6.880317 7.045015 7.164381 40 H 6.799319 5.117454 4.578726 4.582172 4.735852 41 H 3.864704 3.802708 2.723001 3.875155 3.838149 42 H 5.317833 6.094006 5.431360 6.189481 6.109387 43 H 4.862914 5.049459 4.694525 5.099561 5.379517 44 H 2.727598 1.090503 2.193518 2.810903 4.225624 45 H 3.309841 1.091112 2.181690 2.753362 4.188321 46 H 5.988882 4.210987 2.772475 2.166535 1.092402 47 H 6.772833 4.711446 3.507566 2.172246 1.092942 48 H 5.768955 4.233567 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590449 2.535608 1.466755 4.226090 0.000000 21 C 4.716925 3.032145 2.500742 3.716784 1.403211 22 C 5.971898 4.410146 3.771762 2.451246 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942888 3.760032 2.451169 2.424746 25 C 4.148603 3.760445 2.481923 3.717113 1.403004 26 C 3.850542 6.217380 5.715529 10.201822 6.704985 27 C 4.868737 7.214201 6.515733 10.418638 7.308210 28 C 6.129053 8.515473 7.875037 11.750648 8.692784 29 C 6.577139 8.977076 8.523888 12.808934 9.494790 30 C 5.864821 8.201988 7.933822 12.641439 9.044800 31 C 4.514053 6.830263 6.574605 11.406288 7.713078 32 H 6.759460 7.928154 7.032782 8.803383 7.107621 33 H 5.676760 7.563844 7.156548 11.194085 8.009228 34 H 2.412188 4.131128 3.107945 7.020674 3.706122 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611657 2.942284 37 H 4.824479 2.746870 2.727981 4.584389 2.163229 38 H 6.862354 5.077590 4.648219 2.673168 3.408995 39 H 6.175226 5.882386 4.631246 2.673440 3.409773 40 H 3.767012 4.026903 2.681410 4.593269 2.153018 41 H 4.889133 7.110088 6.236018 9.646338 6.839397 42 H 7.644925 10.048592 9.603846 13.824030 10.567395 43 H 6.510146 8.765875 8.639111 13.541962 9.826089 44 H 3.359004 5.079788 4.953024 9.799767 6.063348 45 H 2.559325 3.872750 3.486413 8.044740 4.415804 46 H 2.756281 4.797667 4.168666 8.517694 5.050029 47 H 2.702895 4.532617 4.420897 9.432841 5.596719 48 H 3.435155 5.726813 5.396809 10.189077 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967900 8.999536 8.949006 7.849208 6.649377 27 C 8.626750 9.520304 9.268239 8.057024 6.988819 28 C 10.013047 10.904595 10.627081 9.395066 8.353971 29 C 10.780098 11.772785 11.621966 10.443719 9.319225 30 C 10.267472 11.363533 11.376713 10.291138 9.073504 31 C 8.911934 10.034656 10.110674 9.076475 7.823891 32 H 7.867473 8.299731 8.023343 7.273076 6.785094 33 H 9.013172 9.971222 10.031245 9.140852 8.092013 34 H 5.029545 5.920323 5.767783 4.661047 3.470591 35 H 6.797987 8.064122 8.383644 7.524490 6.151322 36 H 2.940048 4.261547 5.278875 5.290473 4.290574 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173978 8.951199 8.567425 7.305155 6.340680 42 H 11.858658 12.838879 12.658547 11.460484 10.359551 43 H 11.003400 12.152342 12.248319 11.207783 9.956576 44 H 7.008921 8.164298 8.484998 7.726818 6.498045 45 H 5.334551 6.432050 6.740161 6.042619 4.862008 46 H 6.414539 7.393461 7.255450 6.089006 4.861693 47 H 6.811008 7.960326 8.092220 7.109957 5.798140 48 H 7.817979 8.910328 8.888748 7.764272 6.488129 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506554 5.411285 6.186176 6.971295 7.045975 33 H 3.029870 3.510021 3.877412 3.859445 3.416728 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048134 5.009175 5.062400 4.102054 36 H 7.271802 8.289873 9.586884 10.019058 9.199673 37 H 8.272343 9.073247 10.446645 11.099629 10.462041 38 H 9.975159 10.539354 11.924641 12.764117 12.310571 39 H 8.075037 8.096445 9.378538 10.519661 10.509915 40 H 5.840144 6.067096 7.410080 8.421871 8.264969 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977915 4.908333 4.960764 4.031274 45 H 3.453178 4.465036 5.683901 6.108661 5.413908 46 H 3.330013 3.685449 4.785983 5.491120 5.257610 47 H 4.009168 4.748926 5.679543 6.002373 5.433431 48 H 2.665079 3.207645 3.966901 4.283431 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362705 0.000000 33 H 2.965655 4.162889 0.000000 34 H 4.428250 4.986961 4.937410 0.000000 35 H 2.822265 7.099926 4.713169 3.478063 0.000000 36 H 7.829451 8.733359 8.487924 5.171038 5.219396 37 H 9.082599 8.327757 9.187063 5.558416 6.815501 38 H 10.966895 9.048683 10.807351 6.942580 8.936777 39 H 9.374129 7.326202 9.422342 4.961467 8.060634 40 H 7.073674 6.437619 7.516799 2.702902 5.604243 41 H 3.371253 5.057047 4.095676 3.176298 4.531467 42 H 3.392062 7.728227 4.621480 6.934235 6.071576 43 H 2.137780 7.850335 3.939599 6.552772 4.572899 44 H 2.797609 5.163370 2.683817 3.641945 2.564591 45 H 4.096521 4.613893 3.792839 2.552912 3.055813 46 H 4.260037 7.310677 6.159187 2.615244 3.063802 47 H 4.433247 8.530171 6.745734 3.861946 2.517265 48 H 3.079505 7.764849 5.621625 3.716993 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726942 2.462487 0.000000 39 H 6.304246 4.963953 4.307959 0.000000 40 H 4.757404 4.302303 4.962796 2.477708 0.000000 41 H 8.185291 8.731778 9.991261 7.242767 5.377100 42 H 11.087191 12.184151 13.834697 11.494185 9.442568 43 H 9.715105 11.114777 13.068683 11.478325 9.188109 44 H 5.965669 7.011504 8.965241 8.253478 6.074746 45 H 4.771484 5.428530 7.244089 6.627481 4.575402 46 H 5.813909 6.860713 8.424548 6.308445 3.967565 47 H 5.432650 7.011755 8.900358 7.515225 5.116898 48 H 6.732056 8.111574 9.907312 8.017857 5.634464 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957391 4.510143 0.000000 45 H 4.539573 7.164291 6.067819 1.773145 0.000000 46 H 3.523805 6.455015 6.092632 4.758723 4.400692 47 H 4.916950 6.925599 6.014276 4.911075 4.845059 48 H 3.563130 5.188295 4.585997 4.420079 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573235542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029162915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000023 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000189 -0.000003063 -0.000001870 2 9 -0.000000397 -0.000001645 -0.000000969 3 9 0.000002224 0.000002600 0.000001212 4 8 0.000000657 0.000000750 0.000000133 5 7 -0.000002221 0.000000929 0.000000652 6 7 -0.000001958 0.000001399 0.000001299 7 7 -0.000002872 0.000002098 0.000001813 8 7 0.000000313 -0.000000851 -0.000000628 9 7 0.000000041 0.000002047 0.000001151 10 6 -0.000002689 0.000002257 0.000002088 11 6 -0.000002449 0.000001109 0.000001259 12 6 -0.000001516 -0.000000601 -0.000000080 13 6 0.000000259 -0.000000021 -0.000000208 14 6 0.000000730 -0.000001381 -0.000000890 15 6 0.000002333 -0.000001000 -0.000000998 16 6 0.000000364 -0.000001687 -0.000001154 17 6 -0.000000469 -0.000002456 -0.000001657 18 6 0.000000087 -0.000001441 -0.000000801 19 6 0.000000377 0.000001299 0.000001113 20 6 0.000000050 -0.000000678 -0.000000309 21 6 -0.000000747 -0.000000960 -0.000000727 22 6 -0.000000535 -0.000000412 -0.000000142 23 6 -0.000000129 0.000000806 0.000000475 24 6 0.000000769 0.000001123 0.000000454 25 6 0.000000741 0.000000389 0.000000125 26 6 0.000000428 0.000000184 0.000000087 27 6 0.000001314 0.000001245 0.000000495 28 6 0.000001242 0.000001575 0.000000974 29 6 0.000001179 0.000000863 0.000000252 30 6 0.000000558 -0.000000266 -0.000000270 31 6 -0.000000045 -0.000000517 -0.000000240 32 1 -0.000002994 0.000003094 0.000002447 33 1 -0.000002302 0.000000698 0.000000858 34 1 0.000000608 0.000000309 0.000000396 35 1 0.000000313 -0.000001962 -0.000001350 36 1 -0.000000609 -0.000003158 -0.000001843 37 1 -0.000001288 -0.000001837 -0.000000965 38 1 -0.000001213 -0.000000646 -0.000000183 39 1 0.000001387 0.000001916 0.000001013 40 1 0.000001310 0.000000718 0.000000203 41 1 0.000001437 0.000001839 0.000000910 42 1 0.000001342 0.000001118 0.000000503 43 1 0.000000125 -0.000000839 -0.000000556 44 1 -0.000001867 -0.000000985 -0.000000453 45 1 -0.000001715 -0.000000544 -0.000000032 46 1 0.000002709 -0.000000448 -0.000000762 47 1 0.000002707 -0.000001989 -0.000001731 48 1 0.000002602 -0.000000978 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000059 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 113 DE= 1.32D-11 DEPred=-1.23D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00244 0.00298 0.00338 0.00503 0.00711 Eigenvalues --- 0.00894 0.00973 0.01508 0.01622 0.01656 Eigenvalues --- 0.01815 0.01911 0.02049 0.02065 0.02125 Eigenvalues --- 0.02140 0.02159 0.02173 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02241 0.02243 0.02292 0.02325 0.02461 Eigenvalues --- 0.02493 0.02642 0.03079 0.03448 0.04689 Eigenvalues --- 0.04833 0.04934 0.05312 0.05538 0.05569 Eigenvalues --- 0.05639 0.06095 0.06487 0.06906 0.07251 Eigenvalues --- 0.07427 0.08417 0.08568 0.09369 0.12839 Eigenvalues --- 0.15223 0.15722 0.15836 0.15912 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16045 0.16118 0.16174 0.17092 0.18637 Eigenvalues --- 0.19482 0.20722 0.21411 0.22016 0.22193 Eigenvalues --- 0.22818 0.22995 0.23497 0.23847 0.24050 Eigenvalues --- 0.24405 0.24743 0.24955 0.24971 0.25087 Eigenvalues --- 0.25275 0.25426 0.25823 0.26013 0.27913 Eigenvalues --- 0.28044 0.29408 0.29851 0.30279 0.30788 Eigenvalues --- 0.31984 0.33787 0.34388 0.34466 0.34596 Eigenvalues --- 0.34634 0.34884 0.34892 0.34988 0.35303 Eigenvalues --- 0.35368 0.35391 0.35418 0.35432 0.35454 Eigenvalues --- 0.35659 0.35924 0.36157 0.36736 0.37130 Eigenvalues --- 0.41129 0.41515 0.42308 0.42516 0.42947 Eigenvalues --- 0.43207 0.44163 0.45383 0.46449 0.46687 Eigenvalues --- 0.46836 0.47046 0.47303 0.47426 0.47842 Eigenvalues --- 0.48351 0.48732 0.49345 0.52019 0.52652 Eigenvalues --- 0.53978 0.54258 0.55608 0.56197 0.59695 Eigenvalues --- 0.63967 0.67640 1.25905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.36060220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44348490D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A59 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 -0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 -0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10986 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 -0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 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0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.741712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984558 6.706575 2 9 0 -2.013902 10.796821 2.824170 3 9 0 2.464223 9.475803 0.054685 4 8 0 1.049264 8.394190 4.507854 5 7 0 1.082881 11.160500 5.095210 6 7 0 2.109128 10.876170 5.923571 7 7 0 2.699883 12.491256 4.453081 8 7 0 -0.529463 7.361481 6.476717 9 7 0 3.814893 4.263597 11.912352 10 6 0 3.051019 11.701028 5.500388 11 6 0 1.453053 12.115839 4.224254 12 6 0 -0.144420 10.404213 5.144752 13 6 0 -0.083992 9.167699 4.205086 14 6 0 -1.387621 8.322159 4.372803 15 6 0 -1.376695 7.099891 3.447589 16 6 0 -1.519712 7.874378 5.800286 17 6 0 -2.201391 7.296835 8.062144 18 6 0 -0.888186 7.035688 7.764750 19 6 0 3.015959 4.735894 11.210894 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089876 6.417074 10.052484 22 6 0 0.857224 5.852491 10.892013 23 6 0 2.034407 5.315561 10.349295 24 6 0 2.251687 5.350566 8.964497 25 6 0 1.295003 5.914460 8.134171 26 6 0 0.063131 9.644427 2.769080 27 6 0 1.203944 9.323247 2.033709 28 6 0 1.350987 9.800107 0.739062 29 6 0 0.394717 10.599316 0.128562 30 6 0 -0.748828 10.926075 0.851649 31 6 0 -0.893629 10.448150 2.145100 32 1 0 4.024542 11.737375 5.970437 33 1 0 0.791166 12.502616 3.462584 34 1 0 0.849607 7.941601 5.352551 35 1 0 -2.242405 8.956945 4.125577 36 1 0 -2.739527 7.104582 8.979826 37 1 0 -0.985640 6.851689 10.484773 38 1 0 0.697453 5.832040 11.965097 39 1 0 3.163570 4.934065 8.548898 40 1 0 1.454365 5.936683 7.061478 41 1 0 1.972797 8.705785 2.481430 42 1 0 0.543996 10.955182 -0.885120 43 1 0 -1.529217 11.547651 0.425440 44 1 0 -0.975085 11.056994 4.874437 45 1 0 -0.276061 10.079113 6.177954 46 1 0 -0.498533 6.482907 3.651312 47 1 0 -2.273879 6.495022 3.601590 48 1 0 -1.346509 7.412870 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414366 3.857454 5.491193 2.828178 0.000000 6 N 5.918662 5.158678 6.044083 3.047588 1.349151 7 N 7.604252 5.267280 5.338013 4.417409 2.190420 8 N 2.553787 5.229361 7.394255 2.726772 4.352098 9 N 9.344814 12.619545 13.022889 8.918356 10.074948 10 C 7.199030 5.799411 5.911991 3.990906 2.080843 11 C 6.558811 3.964823 5.037615 3.754218 1.344717 12 C 4.052409 3.005695 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744833 3.802890 5.648841 2.946973 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250791 17 C 1.714922 6.302494 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025743 5.293924 19 C 8.184067 11.505280 12.133925 7.885541 9.078212 20 C 3.979944 7.583907 9.423986 4.683236 5.988816 21 C 4.700435 8.667905 10.762677 5.995793 6.960604 22 C 6.075047 9.888369 11.539433 6.874198 7.863130 23 C 6.759568 10.151872 11.111765 6.676143 7.916699 24 C 6.290301 9.249895 9.820768 5.529117 7.077628 25 C 4.973003 7.936146 8.906645 4.399957 6.066400 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626400 2.351194 2.647351 3.572526 28 C 7.602524 4.082106 1.346418 4.033786 4.571496 29 C 7.848567 3.620325 2.355970 4.946637 5.045403 30 C 6.926738 2.346904 3.614158 4.797021 4.627950 31 C 5.594079 1.355625 4.073139 3.684588 3.621765 32 H 7.994055 6.873605 6.522685 4.708324 3.122848 33 H 6.728617 3.344505 4.855357 4.247161 2.133505 34 H 4.076664 4.769138 5.747012 0.978883 3.237585 35 H 2.859032 2.265174 6.244495 3.361237 4.105286 36 H 2.451018 7.214655 10.599992 6.001379 6.793490 37 H 4.426877 8.677916 11.294877 6.499515 7.203612 38 H 6.776610 10.749746 12.580000 7.892962 8.702666 39 H 7.115643 9.692813 9.657542 5.724752 7.417932 40 H 4.911213 7.321515 7.914564 3.567133 5.593967 41 H 6.561619 4.514828 2.592975 2.248644 3.694512 42 H 8.887388 4.508521 2.599822 5.991507 6.008070 43 H 7.368713 2.559799 4.514153 5.767060 5.364670 44 H 4.108309 2.313099 6.128541 3.364951 2.072361 45 H 3.472941 3.844875 6.735545 2.717478 2.046572 46 H 4.221830 4.646542 5.538147 2.604292 5.144471 47 H 3.518553 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429579 6.390491 0.000000 9 N 9.083020 11.161467 7.616852 0.000000 10 C 1.321603 1.358164 5.710056 9.849475 0.000000 11 C 2.203381 1.322076 5.622088 11.240233 2.086644 12 C 2.430593 3.595027 3.343742 9.959103 3.466849 13 C 3.268308 4.342522 2.936184 9.932445 4.233658 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833471 3.156240 10.327118 6.707391 16 C 4.711097 6.398086 1.304306 8.879926 5.968649 17 C 5.997142 8.001865 2.305017 7.760174 7.317604 18 C 5.207988 7.321518 1.376173 6.856095 6.512302 19 C 8.153595 10.291432 6.471178 1.163359 9.006897 20 C 5.575676 7.805391 2.454857 5.389448 6.798407 21 C 6.462745 8.719619 3.724412 4.831541 7.648984 22 C 7.175656 9.430188 4.867729 3.509057 8.251529 23 C 7.107249 9.311219 5.075044 2.592278 8.082053 24 C 6.308713 8.458322 4.238823 3.509268 7.277867 25 C 5.492551 7.666705 2.858268 4.832167 6.595814 26 C 3.956527 4.229984 4.394267 11.252931 4.540609 27 C 4.285085 4.257637 5.156893 11.401960 4.591665 28 C 5.349002 4.780768 6.511810 12.710868 5.401281 29 C 6.049626 5.253065 7.185872 13.809295 6.093130 30 C 5.821923 5.226252 6.663021 13.695083 6.053938 31 C 4.845264 4.734383 5.331327 12.482711 5.328030 32 H 2.100639 2.150680 6.335908 9.550270 1.081672 33 H 3.230915 2.150446 6.104124 12.182895 3.146765 34 H 3.244095 4.993189 1.871396 8.084034 4.359055 35 H 5.084491 6.084803 3.317761 10.924845 6.118859 36 H 6.861124 8.893529 3.349020 7.722132 8.170938 37 H 6.824852 9.042627 4.066017 5.637493 8.040821 38 H 7.996006 10.236468 5.828107 3.490162 9.043050 39 H 6.581246 8.608244 4.881062 3.490926 7.422793 40 H 5.110976 7.163622 2.511486 5.648211 6.181745 41 H 4.071547 4.329649 4.902119 10.586247 4.387272 42 H 6.986713 5.958504 8.262182 14.807139 6.900447 43 H 6.627056 5.915874 7.425731 14.613900 6.837922 44 H 3.262782 3.967372 4.052493 10.891574 4.125059 45 H 2.527674 4.201175 2.745723 9.134519 3.762867 46 H 5.591405 6.853682 2.959014 9.579966 6.576259 47 H 6.617915 7.836975 3.472765 10.541402 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732664 4.781257 3.914684 4.691804 18 C 6.620004 4.331806 4.226513 3.661932 4.345186 19 C 10.281993 8.883463 8.850533 8.888886 9.227827 20 C 7.321853 5.299507 5.225499 4.916065 5.463557 21 C 8.296072 6.323455 6.462046 6.129622 6.763636 22 C 9.167527 7.399492 7.522732 7.323844 7.871839 23 C 9.170489 7.597956 7.554991 7.514543 7.902721 24 C 8.299195 6.772823 6.532832 6.569519 6.830928 25 C 7.332771 5.582692 5.284213 5.209739 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493842 5.048851 4.347037 5.135732 5.138075 30 C 4.199796 4.366736 3.844403 4.425716 4.666134 31 C 3.551195 3.092112 2.557070 3.118737 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801232 5.821450 34 H 4.365944 2.663782 1.921354 2.471825 3.048570 35 H 4.862588 2.744967 2.170136 1.093037 2.158187 36 H 8.081205 5.685942 5.840074 4.953262 5.697629 37 H 8.535373 6.468686 6.753617 6.299210 7.052410 38 H 9.998885 8.254128 8.482633 8.257794 8.857623 39 H 8.556067 7.242481 6.880336 7.045019 7.164368 40 H 6.799397 5.117497 4.578753 4.582177 4.735836 41 H 3.864718 3.802704 2.723001 3.875160 3.838158 42 H 5.317821 6.094001 5.431359 6.189484 6.109394 43 H 4.862896 5.049457 4.694525 5.099561 5.379518 44 H 2.727590 1.090503 2.193516 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753365 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205620 4.263831 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577140 8.977075 8.523887 12.808930 9.494788 30 C 5.864821 8.201986 7.933820 12.641436 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759471 7.928170 7.032804 8.803429 7.107652 33 H 5.676759 7.563829 7.156547 11.194105 8.009234 34 H 2.412189 4.131126 3.107943 7.020670 3.706119 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408994 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603845 13.824026 10.567393 43 H 6.510145 8.765872 8.639109 13.541959 9.826086 44 H 3.358997 5.079774 4.953016 9.799766 6.063342 45 H 2.559328 3.872743 3.486410 8.044741 4.415802 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532627 4.420901 9.432837 5.596720 48 H 3.435155 5.726817 5.396809 10.189070 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849217 6.649388 27 C 8.626735 9.520290 9.268235 8.057033 6.988831 28 C 10.013032 10.904581 10.627077 9.395076 8.353982 29 C 10.780083 11.772771 11.621963 10.443728 9.319236 30 C 10.267457 11.363519 11.376710 10.291146 9.073514 31 C 8.911919 10.034643 10.110671 9.076483 7.823901 32 H 7.867474 8.299740 8.023386 7.273152 6.785165 33 H 9.013148 9.971206 10.031261 9.140897 8.092057 34 H 5.029530 5.920310 5.767779 4.661056 3.470603 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084695 41 H 8.173963 8.951184 8.567421 7.305165 6.340693 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003385 12.152329 12.248316 11.207791 9.956585 44 H 7.008896 8.164278 8.484996 7.726835 6.498063 45 H 5.334526 6.432030 6.740160 6.042639 4.862032 46 H 6.414541 7.393460 7.255443 6.088993 4.861680 47 H 6.811019 7.960334 8.092217 7.109944 5.798126 48 H 7.817979 8.910326 8.888742 7.764262 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506532 5.411248 6.186128 6.971249 7.045939 33 H 3.029889 3.510050 3.877438 3.859459 3.416730 34 H 3.192568 3.612370 4.998971 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102054 36 H 7.271800 8.289872 9.586883 10.019058 9.199671 37 H 8.272317 9.073222 10.446620 11.099603 10.462016 38 H 9.975139 10.539333 11.924618 12.764096 12.310551 39 H 8.075056 8.096465 9.378558 10.519680 10.509933 40 H 5.840169 6.067123 7.410105 8.421895 8.264990 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960762 4.031272 45 H 3.453177 4.465033 5.683896 6.108658 5.413907 46 H 3.330016 3.685458 4.785993 5.491128 5.257614 47 H 4.009169 4.748933 5.679551 6.002379 5.433433 48 H 2.665079 3.207651 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362681 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986973 4.937434 0.000000 35 H 2.822265 7.099924 4.713162 3.478065 0.000000 36 H 7.829448 8.733374 8.487904 5.171035 5.219398 37 H 9.082573 8.327730 9.187010 5.558393 6.815492 38 H 10.966875 9.048672 10.807317 6.942562 8.936771 39 H 9.374146 7.326306 9.422413 4.961484 8.060639 40 H 7.073696 6.437718 7.516871 2.702934 5.604249 41 H 3.371253 5.057012 4.095710 3.176298 4.531471 42 H 3.392062 7.728175 4.621491 6.934236 6.071579 43 H 2.137780 7.850300 3.939590 6.552773 4.572899 44 H 2.797607 5.163372 2.683802 3.641946 2.564585 45 H 4.096522 4.613901 3.792833 2.552915 3.055818 46 H 4.260038 7.310676 6.159208 2.615241 3.063802 47 H 4.433247 8.530171 6.745740 3.861946 2.517264 48 H 3.079505 7.764836 5.621637 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991239 7.242788 5.377130 42 H 11.087191 12.184126 13.834675 11.494204 9.442591 43 H 9.715103 11.114752 13.068663 11.478342 9.188129 44 H 5.965654 7.011460 8.965210 8.253508 6.074780 45 H 4.771476 5.428485 7.244058 6.627514 4.575446 46 H 5.813913 6.860718 8.424550 6.308428 3.967543 47 H 5.432661 7.011774 8.900372 7.515204 5.116871 48 H 6.732062 8.111576 9.907312 8.017845 5.634450 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957388 4.510141 0.000000 45 H 4.539569 7.164288 6.067819 1.773146 0.000000 46 H 3.523816 6.455024 6.092634 4.758719 4.400694 47 H 4.916959 6.925606 6.014276 4.911069 4.845063 48 H 3.563136 5.188303 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8575222545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8031149578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000027 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1455 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 2789 2670. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 -0.000002983 -0.000001891 2 9 -0.000000518 -0.000001589 -0.000000940 3 9 0.000002123 0.000002599 0.000001282 4 8 0.000000633 0.000000766 0.000000414 5 7 -0.000001914 0.000000571 0.000000971 6 7 -0.000002450 0.000001557 0.000001160 7 7 -0.000002666 0.000002282 0.000001847 8 7 0.000000331 -0.000000863 -0.000000644 9 7 0.000000107 0.000002016 0.000001221 10 6 -0.000002741 0.000002218 0.000001992 11 6 -0.000002567 0.000000973 0.000001132 12 6 -0.000001322 -0.000000216 0.000000045 13 6 0.000000020 -0.000000190 -0.000000114 14 6 0.000000809 -0.000001232 -0.000000986 15 6 0.000002257 -0.000001209 -0.000001184 16 6 0.000000515 -0.000001685 -0.000001001 17 6 -0.000000306 -0.000002574 -0.000001495 18 6 0.000000102 -0.000001376 -0.000000988 19 6 0.000000236 0.000001355 0.000001015 20 6 0.000000016 -0.000000650 -0.000000500 21 6 -0.000000691 -0.000001082 -0.000000517 22 6 -0.000000827 -0.000000295 -0.000000072 23 6 0.000000122 0.000000711 0.000000361 24 6 0.000000802 0.000001136 0.000000483 25 6 0.000000753 0.000000473 0.000000132 26 6 0.000000541 0.000000142 -0.000000027 27 6 0.000001083 0.000001239 0.000000678 28 6 0.000001498 0.000001569 0.000000694 29 6 0.000001110 0.000000844 0.000000326 30 6 0.000000379 -0.000000233 -0.000000153 31 6 0.000000236 -0.000000575 -0.000000423 32 1 -0.000002979 0.000003071 0.000002481 33 1 -0.000002297 0.000000713 0.000000792 34 1 0.000000529 0.000000499 0.000000125 35 1 0.000000372 -0.000002005 -0.000001320 36 1 -0.000000753 -0.000003124 -0.000001865 37 1 -0.000001291 -0.000001904 -0.000000946 38 1 -0.000001230 -0.000000683 -0.000000180 39 1 0.000001413 0.000001960 0.000000998 40 1 0.000001359 0.000000713 0.000000261 41 1 0.000001460 0.000001836 0.000000908 42 1 0.000001367 0.000001119 0.000000457 43 1 0.000000155 -0.000000835 -0.000000562 44 1 -0.000001825 -0.000001054 -0.000000284 45 1 -0.000001708 -0.000000646 -0.000000158 46 1 0.000002717 -0.000000434 -0.000000748 47 1 0.000002740 -0.000001934 -0.000001707 48 1 0.000002595 -0.000000988 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000045 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 114 DE= -1.50D-11 DEPred=-1.74D-11 R= 8.62D-01 Trust test= 8.62D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00229 0.00281 0.00322 0.00445 0.00830 Eigenvalues --- 0.00891 0.00981 0.01509 0.01623 0.01655 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02183 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02466 Eigenvalues --- 0.02493 0.02614 0.03080 0.03449 0.04686 Eigenvalues --- 0.04836 0.04930 0.05317 0.05550 0.05583 Eigenvalues --- 0.05639 0.06104 0.06455 0.06940 0.07352 Eigenvalues --- 0.07460 0.08471 0.08591 0.09380 0.12856 Eigenvalues --- 0.15363 0.15779 0.15842 0.15936 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16049 0.16114 0.16193 0.17176 0.18586 Eigenvalues --- 0.19567 0.20665 0.21483 0.22026 0.22184 Eigenvalues --- 0.22749 0.22994 0.23507 0.23849 0.24062 Eigenvalues --- 0.24410 0.24737 0.24956 0.24983 0.25087 Eigenvalues --- 0.25255 0.25445 0.25839 0.26022 0.27901 Eigenvalues --- 0.28229 0.29429 0.29840 0.30277 0.30747 Eigenvalues --- 0.31964 0.33785 0.34405 0.34464 0.34605 Eigenvalues --- 0.34633 0.34871 0.34898 0.34995 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35429 0.35457 Eigenvalues --- 0.35659 0.35923 0.36164 0.36760 0.37133 Eigenvalues --- 0.41326 0.41552 0.42291 0.42560 0.42956 Eigenvalues --- 0.43293 0.44319 0.45386 0.46409 0.46668 Eigenvalues --- 0.46836 0.47038 0.47300 0.47478 0.47843 Eigenvalues --- 0.48342 0.48827 0.49331 0.51965 0.52588 Eigenvalues --- 0.54149 0.54406 0.55426 0.56199 0.59790 Eigenvalues --- 0.64371 0.67743 1.26012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.22054822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28574674D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.954856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984554 6.706573 2 9 0 -2.013902 10.796837 2.824174 3 9 0 2.464195 9.475776 0.054663 4 8 0 1.049261 8.394196 4.507850 5 7 0 1.082894 11.160492 5.095215 6 7 0 2.109120 10.876167 5.923603 7 7 0 2.699924 12.491220 4.453096 8 7 0 -0.529461 7.361491 6.476718 9 7 0 3.814899 4.263617 11.912357 10 6 0 3.051030 11.701007 5.500425 11 6 0 1.453095 12.115811 4.224249 12 6 0 -0.144416 10.404221 5.144750 13 6 0 -0.083994 9.167706 4.205082 14 6 0 -1.387623 8.322168 4.372803 15 6 0 -1.376704 7.099900 3.447589 16 6 0 -1.519712 7.874385 5.800287 17 6 0 -2.201393 7.296828 8.062140 18 6 0 -0.888186 7.035690 7.764749 19 6 0 3.015965 4.735910 11.210897 20 6 0 0.111702 6.450427 8.664227 21 6 0 -0.089898 6.417033 10.052479 22 6 0 0.857203 5.852454 10.892009 23 6 0 2.034412 5.315573 10.349296 24 6 0 2.251716 5.350624 8.964504 25 6 0 1.295029 5.914514 8.134177 26 6 0 0.063124 9.644430 2.769074 27 6 0 1.203929 9.323239 2.033697 28 6 0 1.350966 9.800091 0.739047 29 6 0 0.394697 10.599305 0.128550 30 6 0 -0.748840 10.926076 0.851644 31 6 0 -0.893634 10.448157 2.145098 32 1 0 4.024543 11.737352 5.970493 33 1 0 0.791227 12.502581 3.462557 34 1 0 0.849605 7.941610 5.352547 35 1 0 -2.242407 8.956956 4.125580 36 1 0 -2.739532 7.104571 8.979819 37 1 0 -0.985683 6.851607 10.484765 38 1 0 0.697413 5.831966 11.965090 39 1 0 3.163618 4.934163 8.548909 40 1 0 1.454411 5.936770 7.061487 41 1 0 1.972781 8.705772 2.481415 42 1 0 0.543972 10.955166 -0.885135 43 1 0 -1.529227 11.547656 0.425438 44 1 0 -0.975074 11.057010 4.874435 45 1 0 -0.276062 10.079117 6.177950 46 1 0 -0.498541 6.482915 3.651308 47 1 0 -2.273887 6.495032 3.601595 48 1 0 -1.346523 7.412878 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893390 0.000000 3 F 8.733767 5.428512 0.000000 4 O 4.621836 4.241510 4.796115 0.000000 5 N 5.414373 3.857463 5.491213 2.828166 0.000000 6 N 5.918654 5.158688 6.044140 3.047595 1.349150 7 N 7.604260 5.267302 5.338041 4.417385 2.190420 8 N 2.553787 5.229363 7.394252 2.726772 4.352085 9 N 9.344815 12.619547 13.022899 8.918362 10.074928 10 C 7.199026 5.799428 5.912051 3.990899 2.080843 11 C 6.558827 3.964841 5.037615 3.754188 1.344717 12 C 4.052421 3.005694 5.794467 2.422954 1.442460 13 C 4.016654 2.878457 4.879975 1.405081 2.474906 14 C 2.854009 2.985709 5.900309 2.441686 3.831634 15 C 3.744826 3.802895 5.648826 2.946975 5.025207 16 C 1.735255 4.200261 7.172737 2.922365 4.250786 17 C 1.714922 6.302500 9.520253 4.940036 5.875125 18 C 2.541727 6.310526 8.754307 4.025746 5.293918 19 C 8.184068 11.505282 12.133933 7.885545 9.078192 20 C 3.979944 7.583909 9.423988 4.683239 5.988804 21 C 4.700434 8.667921 10.762695 5.995813 6.960626 22 C 6.075045 9.888383 11.539452 6.874215 7.863144 23 C 6.759569 10.151874 11.111771 6.676147 7.916680 24 C 6.290304 9.249885 9.820757 5.529104 7.077577 25 C 4.973006 7.936134 8.906631 4.399941 6.066348 26 C 5.254862 2.375945 3.627894 2.357730 2.957923 27 C 6.423558 3.626400 2.351194 2.647352 3.572540 28 C 7.602521 4.082107 1.346417 4.033788 4.571516 29 C 7.848565 3.620325 2.355971 4.946637 5.045424 30 C 6.926739 2.346904 3.614158 4.797022 4.627969 31 C 5.594082 1.355625 4.073139 3.684589 3.621778 32 H 7.994043 6.873624 6.522764 4.708324 3.122847 33 H 6.728644 3.344525 4.855318 4.247122 2.133505 34 H 4.076664 4.769136 5.747012 0.978883 3.237568 35 H 2.859032 2.265179 6.244489 3.361236 4.105289 36 H 2.451016 7.214661 10.599990 6.001383 6.793496 37 H 4.426874 8.677945 11.294908 6.499546 7.203663 38 H 6.776607 10.749768 12.580029 7.892987 8.702699 39 H 7.115647 9.692794 9.657518 5.724727 7.417856 40 H 4.911220 7.321493 7.914531 3.567093 5.593882 41 H 6.561616 4.514828 2.592975 2.248645 3.694523 42 H 8.887386 4.508521 2.599822 5.991508 6.008093 43 H 7.368716 2.559799 4.514153 5.767061 5.364689 44 H 4.108330 2.313098 6.128546 3.364951 2.072363 45 H 3.472948 3.844869 6.735553 2.717477 2.046570 46 H 4.221824 4.646546 5.538129 2.604295 5.144466 47 H 3.518540 4.379212 6.626838 3.933375 5.938468 48 H 4.646101 3.475042 4.927568 3.338101 5.216051 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429559 6.390469 0.000000 9 N 9.082989 11.161416 7.616854 0.000000 10 C 1.321603 1.358164 5.710031 9.849424 0.000000 11 C 2.203381 1.322076 5.622072 11.240199 2.086644 12 C 2.430591 3.595027 3.343740 9.959102 3.466848 13 C 3.268318 4.342517 2.936184 9.932449 4.233663 14 C 4.599468 5.839133 2.466941 10.019129 5.691196 15 C 5.704543 6.833467 3.156243 10.327126 6.707395 16 C 4.711085 6.398078 1.304307 8.879929 5.968637 17 C 5.997127 8.001863 2.305017 7.760174 7.317590 18 C 5.207968 7.321502 1.376174 6.856096 6.512278 19 C 8.153564 10.291384 6.471180 1.163359 9.006847 20 C 5.575650 7.805363 2.454857 5.389449 6.798373 21 C 6.462753 8.719630 3.724417 4.831541 7.648987 22 C 7.175657 9.430188 4.867733 3.509057 8.251523 23 C 7.107218 9.311175 5.075046 2.592278 8.082006 24 C 6.308648 8.458238 4.238822 3.509269 7.277782 25 C 5.492484 7.666626 2.858265 4.832168 6.595732 26 C 3.956555 4.229994 4.394267 11.252937 4.540634 27 C 4.285128 4.257651 5.156892 11.401968 4.591705 28 C 5.349052 4.780797 6.511808 12.710877 5.401335 29 C 6.049672 5.253104 7.185870 13.809302 6.093183 30 C 5.821958 5.226289 6.663021 13.695089 6.053981 31 C 4.845289 4.734408 5.331328 12.482715 5.328060 32 H 2.100638 2.150681 6.335880 9.550205 1.081672 33 H 3.230914 2.150446 6.104112 12.182867 3.146765 34 H 3.244088 4.993160 1.871395 8.084040 4.359037 35 H 5.084491 6.084811 3.317761 10.924847 6.118863 36 H 6.861110 8.893531 3.349020 7.722135 8.170925 37 H 6.824888 9.042675 4.066025 5.637491 8.040857 38 H 7.996027 10.236492 5.828112 3.490161 9.043066 39 H 6.581156 8.608125 4.881059 3.490929 7.422676 40 H 5.110877 7.163506 2.511480 5.648211 6.181628 41 H 4.071592 4.329651 4.902117 10.586256 4.387308 42 H 6.986762 5.958548 8.262181 14.807147 6.900506 43 H 6.627087 5.915915 7.425732 14.613905 6.837964 44 H 3.262777 3.967379 4.052498 10.891574 4.125058 45 H 2.527662 4.201173 2.745718 9.134519 3.762859 46 H 5.591412 6.853668 2.959019 9.579978 6.576258 47 H 6.617917 7.836972 3.472766 10.541409 7.685211 48 H 6.028831 6.809970 4.157438 11.270762 6.880037 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324806 1.554218 0.000000 14 C 4.741674 2.544878 1.562854 0.000000 15 C 5.811224 3.913748 2.553569 1.532997 0.000000 16 C 5.413978 2.953173 2.505721 1.501887 2.481021 17 C 7.162911 4.732675 4.781261 3.914684 4.691799 18 C 6.619997 4.331811 4.226516 3.661933 4.345186 19 C 10.281962 8.883462 8.850537 8.888890 9.227835 20 C 7.321838 5.299509 5.225502 4.916066 5.463559 21 C 8.296093 6.323483 6.462065 6.129628 6.763634 22 C 9.167538 7.399514 7.522748 7.323850 7.871839 23 C 9.170461 7.597956 7.554994 7.514546 7.902727 24 C 8.299130 6.772799 6.532821 6.569518 6.830940 25 C 7.332708 5.582665 5.284198 5.209737 5.523351 26 C 3.187048 2.502836 1.520207 2.534757 3.001353 27 C 3.557958 3.558821 2.529398 3.631763 3.688089 28 C 4.185645 4.691627 3.804264 4.784173 4.697597 29 C 4.493857 5.048857 4.347037 5.135728 5.138065 30 C 4.199816 4.366740 3.844403 4.425714 4.666130 31 C 3.551208 3.092114 2.557070 3.118738 3.625006 32 H 3.131285 4.454134 5.157502 6.596031 7.552779 33 H 1.080664 2.847511 3.526861 4.801228 5.821436 34 H 4.365915 2.663777 1.921353 2.471824 3.048572 35 H 4.862596 2.744968 2.170134 1.093037 2.158187 36 H 8.081219 5.685954 5.840079 4.953261 5.697621 37 H 8.535428 6.468737 6.753649 6.299221 7.052403 38 H 9.998918 8.254164 8.482657 8.257802 8.857620 39 H 8.555971 7.242439 6.880313 7.045015 7.164385 40 H 6.799299 5.117445 4.578721 4.582172 4.735856 41 H 3.864700 3.802710 2.723001 3.875154 3.838146 42 H 5.317839 6.094008 5.431360 6.189479 6.109384 43 H 4.862922 5.049460 4.694525 5.099560 5.379516 44 H 2.727601 1.090503 2.193519 2.810905 4.225626 45 H 3.309842 1.091112 2.181689 2.753360 4.188320 46 H 5.988878 4.210987 2.772475 2.166535 1.092402 47 H 6.772832 4.711447 3.507566 2.172246 1.092942 48 H 5.768954 4.233568 2.815894 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610128 5.692743 0.000000 20 C 3.590449 2.535608 1.466755 4.226090 0.000000 21 C 4.716925 3.032144 2.500742 3.716785 1.403211 22 C 5.971898 4.410145 3.771762 2.451247 2.424120 23 C 6.314492 5.205622 4.263833 1.428919 2.797171 24 C 5.532206 4.942888 3.760032 2.451170 2.424746 25 C 4.148603 3.760445 2.481923 3.717113 1.403004 26 C 3.850542 6.217381 5.715530 10.201823 6.704986 27 C 4.868736 7.214201 6.515733 10.418640 7.308210 28 C 6.129052 8.515473 7.875037 11.750651 8.692785 29 C 6.577138 8.977076 8.523888 12.808936 9.494790 30 C 5.864821 8.201988 7.933822 12.641441 9.044800 31 C 4.514053 6.830263 6.574605 11.406289 7.713079 32 H 6.759455 7.928147 7.032772 8.803365 7.107609 33 H 5.676761 7.563849 7.156548 11.194079 8.009225 34 H 2.412188 4.131129 3.107945 7.020676 3.706123 35 H 2.121058 4.272495 4.332289 9.781074 5.694193 36 H 3.491418 1.081060 2.215541 6.611657 2.942285 37 H 4.824479 2.746867 2.727981 4.584389 2.163229 38 H 6.862355 5.077589 4.648219 2.673168 3.408995 39 H 6.175226 5.882387 4.631246 2.673441 3.409773 40 H 3.767012 4.026905 2.681410 4.593269 2.153018 41 H 4.889132 7.110088 6.236018 9.646341 6.839398 42 H 7.644924 10.048592 9.603846 13.824033 10.567395 43 H 6.510146 8.765875 8.639112 13.541963 9.826089 44 H 3.359007 5.079793 4.953027 9.799767 6.063350 45 H 2.559323 3.872752 3.486413 8.044741 4.415804 46 H 2.756282 4.797666 4.168666 8.517697 5.050030 47 H 2.702895 4.532615 4.420896 9.432843 5.596719 48 H 3.435155 5.726812 5.396809 10.189079 6.502670 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967904 8.999540 8.949008 7.849206 6.649375 27 C 8.626754 9.520308 9.268240 8.057022 6.988817 28 C 10.013051 10.904599 10.627083 9.395065 8.353969 29 C 10.780101 11.772789 11.621967 10.443717 9.319223 30 C 10.267475 11.363536 11.376714 10.291136 9.073502 31 C 8.911937 10.034659 10.110675 9.076473 7.823889 32 H 7.867466 8.299722 8.023327 7.273053 6.785073 33 H 9.013176 9.971223 10.031239 9.140838 8.092001 34 H 5.029548 5.920327 5.767784 4.661046 3.470588 35 H 6.797987 8.064123 8.383644 7.524490 6.151322 36 H 2.940046 4.261546 5.278876 5.290475 4.290575 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878787 3.413639 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144932 1.084694 41 H 8.173982 8.951203 8.567427 7.305153 6.340677 42 H 11.858661 12.838883 12.658549 11.460482 10.359549 43 H 11.003403 12.152345 12.248320 11.207782 9.956574 44 H 7.008927 8.164303 8.484999 7.726815 6.498042 45 H 5.334556 6.432055 6.740161 6.042615 4.862003 46 H 6.414539 7.393461 7.255452 6.089010 4.861696 47 H 6.811005 7.960325 8.092221 7.109960 5.798143 48 H 7.817979 8.910328 8.888749 7.764274 6.488131 26 27 28 29 30 26 C 0.000000 27 C 1.394768 0.000000 28 C 2.409103 1.387490 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391877 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506563 5.411300 6.186196 6.971314 7.045989 33 H 3.029865 3.510011 3.877405 3.859443 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632068 35 H 2.761921 4.048132 5.009174 5.062399 4.102053 36 H 7.271803 8.289873 9.586884 10.019058 9.199673 37 H 8.272348 9.073253 10.446651 11.099634 10.462046 38 H 9.975164 10.539360 11.924646 12.764122 12.310576 39 H 8.075034 8.096441 9.378535 10.519658 10.509911 40 H 5.840139 6.067090 7.410074 8.421866 8.264964 41 H 2.147234 1.082981 2.149426 3.407607 3.872095 42 H 3.911840 3.408564 2.150210 1.084656 2.165320 43 H 3.413280 3.873586 3.383467 2.165409 1.084905 44 H 2.739668 3.977915 4.908334 4.960765 4.031275 45 H 3.453178 4.465038 5.683903 6.108662 5.413908 46 H 3.330012 3.685446 4.785980 5.491117 5.257609 47 H 4.009167 4.748923 5.679539 6.002370 5.433429 48 H 2.665078 3.207642 3.966897 4.283427 3.885782 31 32 33 34 35 31 C 0.000000 32 H 6.362715 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986957 4.937401 0.000000 35 H 2.822265 7.099928 4.713173 3.478062 0.000000 36 H 7.829452 8.733351 8.487930 5.171039 5.219396 37 H 9.082604 8.327756 9.187074 5.558421 6.815503 38 H 10.966900 9.048677 10.807357 6.942584 8.936779 39 H 9.374125 7.326172 9.422323 4.961464 8.060634 40 H 7.073670 6.437592 7.516780 2.702896 5.604242 41 H 3.371253 5.057061 4.095664 3.176298 4.531466 42 H 3.392062 7.728249 4.621478 6.934235 6.071575 43 H 2.137781 7.850349 3.939604 6.552772 4.572899 44 H 2.797609 5.163369 2.683821 3.641945 2.564594 45 H 4.096521 4.613890 3.792841 2.552911 3.055811 46 H 4.260037 7.310678 6.159181 2.615244 3.063802 47 H 4.433247 8.530171 6.745732 3.861946 2.517265 48 H 3.079505 7.764855 5.621622 3.716993 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324831 0.000000 38 H 4.726940 2.462487 0.000000 39 H 6.304248 4.963953 4.307959 0.000000 40 H 4.757406 4.302304 4.962797 2.477708 0.000000 41 H 8.185291 8.731784 9.991267 7.242763 5.377094 42 H 11.087191 12.184156 13.834702 11.494182 9.442563 43 H 9.715105 11.114782 13.068687 11.478322 9.188105 44 H 5.965674 7.011514 8.965248 8.253471 6.074738 45 H 4.771486 5.428539 7.244096 6.627474 4.575392 46 H 5.813908 6.860712 8.424548 6.308450 3.967570 47 H 5.432647 7.011750 8.900355 7.515231 5.116904 48 H 6.732055 8.111573 9.907312 8.017861 5.634467 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465950 5.957392 4.510143 0.000000 45 H 4.539576 7.164293 6.067819 1.773145 0.000000 46 H 3.523801 6.455012 6.092631 4.758725 4.400692 47 H 4.916947 6.925596 6.014275 4.911077 4.845057 48 H 3.563126 5.188292 4.585996 4.420081 4.745784 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326969 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8572020454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8027947982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000033 -0.000007 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2770 368. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000177 -0.000003085 -0.000001826 2 9 -0.000000336 -0.000001658 -0.000000996 3 9 0.000002303 0.000002587 0.000001160 4 8 0.000000702 0.000000739 0.000000043 5 7 -0.000002347 0.000001124 0.000000582 6 7 -0.000001783 0.000001345 0.000001342 7 7 -0.000002885 0.000002040 0.000001784 8 7 0.000000222 -0.000000808 -0.000000672 9 7 0.000000016 0.000002068 0.000001121 10 6 -0.000002688 0.000002280 0.000002128 11 6 -0.000002449 0.000001072 0.000001311 12 6 -0.000001557 -0.000000778 -0.000000160 13 6 0.000000257 0.000000058 -0.000000272 14 6 0.000000731 -0.000001413 -0.000000862 15 6 0.000002349 -0.000000912 -0.000000917 16 6 0.000000431 -0.000001742 -0.000001227 17 6 -0.000000531 -0.000002422 -0.000001725 18 6 0.000000103 -0.000001469 -0.000000680 19 6 0.000000343 0.000001315 0.000001084 20 6 0.000000059 -0.000000687 -0.000000259 21 6 -0.000000728 -0.000000952 -0.000000820 22 6 -0.000000360 -0.000000494 -0.000000200 23 6 -0.000000231 0.000000853 0.000000497 24 6 0.000000757 0.000001119 0.000000546 25 6 0.000000722 0.000000382 0.000000174 26 6 0.000000409 0.000000175 0.000000133 27 6 0.000001418 0.000001238 0.000000425 28 6 0.000001054 0.000001606 0.000001126 29 6 0.000001253 0.000000859 0.000000201 30 6 0.000000624 -0.000000281 -0.000000304 31 6 -0.000000193 -0.000000480 -0.000000167 32 1 -0.000002996 0.000003107 0.000002430 33 1 -0.000002291 0.000000711 0.000000887 34 1 0.000000634 0.000000235 0.000000504 35 1 0.000000290 -0.000001937 -0.000001354 36 1 -0.000000570 -0.000003164 -0.000001844 37 1 -0.000001293 -0.000001827 -0.000000953 38 1 -0.000001204 -0.000000641 -0.000000202 39 1 0.000001370 0.000001913 0.000001028 40 1 0.000001309 0.000000718 0.000000169 41 1 0.000001428 0.000001842 0.000000904 42 1 0.000001327 0.000001118 0.000000526 43 1 0.000000112 -0.000000838 -0.000000556 44 1 -0.000001896 -0.000000952 -0.000000515 45 1 -0.000001714 -0.000000521 0.000000018 46 1 0.000002708 -0.000000452 -0.000000765 47 1 0.000002692 -0.000002014 -0.000001740 48 1 0.000002604 -0.000000978 -0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000087 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 115 DE= 2.46D-11 DEPred=-1.95D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00253 0.00300 0.00361 0.00536 0.00767 Eigenvalues --- 0.00898 0.00980 0.01513 0.01622 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02330 0.02461 Eigenvalues --- 0.02493 0.02641 0.03079 0.03449 0.04688 Eigenvalues --- 0.04836 0.04965 0.05316 0.05544 0.05581 Eigenvalues --- 0.05639 0.06092 0.06400 0.06855 0.06958 Eigenvalues --- 0.07448 0.08471 0.08579 0.09383 0.12856 Eigenvalues --- 0.15341 0.15774 0.15855 0.15925 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16049 0.16117 0.16193 0.17164 0.18597 Eigenvalues --- 0.19529 0.20755 0.21433 0.22024 0.22215 Eigenvalues --- 0.22789 0.22992 0.23502 0.23850 0.24059 Eigenvalues --- 0.24400 0.24740 0.24958 0.24975 0.25088 Eigenvalues --- 0.25267 0.25424 0.25837 0.26016 0.27886 Eigenvalues --- 0.28239 0.29412 0.29821 0.30270 0.30730 Eigenvalues --- 0.31963 0.33783 0.34410 0.34467 0.34605 Eigenvalues --- 0.34650 0.34871 0.34892 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35418 0.35432 0.35457 Eigenvalues --- 0.35659 0.35924 0.36164 0.36748 0.37131 Eigenvalues --- 0.41319 0.41538 0.42308 0.42559 0.42952 Eigenvalues --- 0.43288 0.44317 0.45385 0.46462 0.46657 Eigenvalues --- 0.46845 0.47057 0.47300 0.47453 0.47842 Eigenvalues --- 0.48333 0.48809 0.49347 0.51972 0.52629 Eigenvalues --- 0.54084 0.54326 0.55524 0.56175 0.59766 Eigenvalues --- 0.64219 0.67588 1.26005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.03890568D-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= 2.53253100D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 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0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.788674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706575 2 9 0 -2.013902 10.796822 2.824170 3 9 0 2.464222 9.475800 0.054684 4 8 0 1.049263 8.394190 4.507854 5 7 0 1.082883 11.160500 5.095210 6 7 0 2.109129 10.876169 5.923571 7 7 0 2.699887 12.491253 4.453080 8 7 0 -0.529463 7.361482 6.476718 9 7 0 3.814894 4.263599 11.912352 10 6 0 3.051021 11.701025 5.500388 11 6 0 1.453056 12.115837 4.224254 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083992 9.167700 4.205086 14 6 0 -1.387621 8.322161 4.372804 15 6 0 -1.376697 7.099893 3.447590 16 6 0 -1.519712 7.874379 5.800286 17 6 0 -2.201391 7.296833 8.062144 18 6 0 -0.888187 7.035688 7.764750 19 6 0 3.015960 4.735896 11.210894 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089879 6.417068 10.052483 22 6 0 0.857221 5.852486 10.892013 23 6 0 2.034407 5.315562 10.349295 24 6 0 2.251690 5.350573 8.964498 25 6 0 1.295006 5.914467 8.134173 26 6 0 0.063131 9.644427 2.769079 27 6 0 1.203943 9.323247 2.033708 28 6 0 1.350985 9.800105 0.739061 29 6 0 0.394716 10.599315 0.128561 30 6 0 -0.748828 10.926075 0.851648 31 6 0 -0.893629 10.448151 2.145100 32 1 0 4.024544 11.737372 5.970437 33 1 0 0.791169 12.502615 3.462582 34 1 0 0.849607 7.941601 5.352551 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739528 7.104580 8.979825 37 1 0 -0.985647 6.851677 10.484772 38 1 0 0.697447 5.832029 11.965097 39 1 0 3.163576 4.934078 8.548900 40 1 0 1.454370 5.936694 7.061479 41 1 0 1.972795 8.705783 2.481429 42 1 0 0.543995 10.955181 -0.885121 43 1 0 -1.529217 11.547652 0.425440 44 1 0 -0.975084 11.056995 4.874436 45 1 0 -0.276061 10.079114 6.177954 46 1 0 -0.498535 6.482908 3.651312 47 1 0 -2.273881 6.495023 3.601591 48 1 0 -1.346512 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414368 3.857454 5.491194 2.828177 0.000000 6 N 5.918663 5.158678 6.044084 3.047588 1.349151 7 N 7.604253 5.267281 5.338013 4.417407 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352098 9 N 9.344814 12.619545 13.022890 8.918357 10.074947 10 C 7.199032 5.799411 5.911992 3.990905 2.080843 11 C 6.558813 3.964824 5.037615 3.754216 1.344717 12 C 4.052411 3.005695 5.794459 2.422956 1.442461 13 C 4.016651 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744832 3.802889 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302495 9.520255 4.940033 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293924 19 C 8.184067 11.505280 12.133925 7.885541 9.078211 20 C 3.979944 7.583907 9.423986 4.683236 5.988816 21 C 4.700435 8.667907 10.762679 5.995796 6.960609 22 C 6.075047 9.888372 11.539435 6.874200 7.863133 23 C 6.759568 10.151873 11.111766 6.676143 7.916698 24 C 6.290301 9.249894 9.820766 5.529115 7.077623 25 C 4.973003 7.936144 8.906643 4.399955 6.066395 26 C 5.254861 2.375945 3.627894 2.357729 2.957914 27 C 6.423561 3.626400 2.351194 2.647351 3.572526 28 C 7.602524 4.082106 1.346418 4.033786 4.571497 29 C 7.848567 3.620325 2.355970 4.946637 5.045404 30 C 6.926739 2.346904 3.614158 4.797021 4.627951 31 C 5.594080 1.355625 4.073139 3.684588 3.621766 32 H 7.994056 6.873606 6.522687 4.708324 3.122848 33 H 6.728620 3.344506 4.855356 4.247159 2.133505 34 H 4.076664 4.769138 5.747012 0.978883 3.237584 35 H 2.859032 2.265175 6.244496 3.361237 4.105286 36 H 2.451018 7.214657 10.599992 6.001380 6.793493 37 H 4.426877 8.677920 11.294882 6.499519 7.203620 38 H 6.776610 10.749750 12.580004 7.892966 8.702672 39 H 7.115644 9.692811 9.657538 5.724749 7.417924 40 H 4.911214 7.321512 7.914559 3.567127 5.593957 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008071 43 H 7.368714 2.559799 4.514153 5.767060 5.364671 44 H 4.108312 2.313098 6.128541 3.364951 2.072361 45 H 3.472943 3.844875 6.735545 2.717478 2.046572 46 H 4.221830 4.646542 5.538146 2.604292 5.144471 47 H 3.518551 4.379206 6.626854 3.933374 5.938470 48 H 4.646107 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429578 6.390490 0.000000 9 N 9.083018 11.161464 7.616852 0.000000 10 C 1.321603 1.358164 5.710055 9.849472 0.000000 11 C 2.203381 1.322076 5.622088 11.240231 2.086644 12 C 2.430593 3.595027 3.343742 9.959103 3.466849 13 C 3.268308 4.342521 2.936184 9.932445 4.233657 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704536 6.833470 3.156240 10.327119 6.707391 16 C 4.711096 6.398086 1.304306 8.879927 5.968649 17 C 5.997143 8.001867 2.305017 7.760174 7.317605 18 C 5.207988 7.321518 1.376173 6.856096 6.512302 19 C 8.153593 10.291430 6.471179 1.163359 9.006894 20 C 5.575675 7.805390 2.454857 5.389448 6.798406 21 C 6.462750 8.719624 3.724413 4.831542 7.648989 22 C 7.175659 9.430192 4.867730 3.509057 8.251533 23 C 7.107247 9.311217 5.075044 2.592278 8.082051 24 C 6.308706 8.458315 4.238823 3.509268 7.277859 25 C 5.492544 7.666697 2.858268 4.832168 6.595807 26 C 3.956528 4.229983 4.394267 11.252932 4.540610 27 C 4.285086 4.257637 5.156893 11.401960 4.591666 28 C 5.349003 4.780768 6.511810 12.710868 5.401282 29 C 6.049628 5.253066 7.185872 13.809296 6.093131 30 C 5.821925 5.226253 6.663021 13.695084 6.053940 31 C 4.845265 4.734384 5.331327 12.482711 5.328031 32 H 2.100639 2.150680 6.335907 9.550267 1.081672 33 H 3.230915 2.150446 6.104124 12.182894 3.146765 34 H 3.244094 4.993187 1.871396 8.084035 4.359054 35 H 5.084490 6.084803 3.317761 10.924845 6.118859 36 H 6.861126 8.893531 3.349020 7.722133 8.170939 37 H 6.824861 9.042637 4.066018 5.637493 8.040830 38 H 7.996013 10.236475 5.828108 3.490162 9.043057 39 H 6.581235 8.608232 4.881062 3.490926 7.422781 40 H 5.110964 7.163609 2.511486 5.648211 6.181732 41 H 4.071548 4.329648 4.902119 10.586248 4.387272 42 H 6.986714 5.958505 8.262182 14.807140 6.900449 43 H 6.627057 5.915875 7.425731 14.613901 6.837924 44 H 3.262782 3.967372 4.052493 10.891574 4.125059 45 H 2.527674 4.201175 2.745723 9.134519 3.762867 46 H 5.591405 6.853681 2.959014 9.579968 6.576259 47 H 6.617915 7.836974 3.472765 10.541403 7.685211 48 H 6.028816 6.809966 4.157435 11.270753 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811231 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953172 2.505721 1.501887 2.481021 17 C 7.162904 4.732666 4.781257 3.914684 4.691803 18 C 6.620004 4.331807 4.226514 3.661933 4.345186 19 C 10.281992 8.883463 8.850533 8.888887 9.227828 20 C 7.321853 5.299508 5.225499 4.916065 5.463557 21 C 8.296076 6.323459 6.462048 6.129623 6.763636 22 C 9.167530 7.399495 7.522734 7.323845 7.871839 23 C 9.170488 7.597956 7.554991 7.514543 7.902721 24 C 8.299189 6.772820 6.532830 6.569519 6.830929 25 C 7.332765 5.582688 5.284210 5.209738 5.523340 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557964 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697608 29 C 4.493842 5.048851 4.347037 5.135732 5.138074 30 C 4.199797 4.366736 3.844403 4.425716 4.666133 31 C 3.551195 3.092112 2.557070 3.118738 3.625005 32 H 3.131285 4.454136 5.157494 6.596031 7.552773 33 H 1.080664 2.847509 3.526879 4.801232 5.821450 34 H 4.365942 2.663782 1.921354 2.471825 3.048571 35 H 4.862588 2.744967 2.170135 1.093037 2.158187 36 H 8.081208 5.685944 5.840075 4.953262 5.697627 37 H 8.535382 6.468694 6.753622 6.299211 7.052409 38 H 9.998892 8.254133 8.482636 8.257795 8.857623 39 H 8.556057 7.242476 6.880332 7.045018 7.164370 40 H 6.799387 5.117490 4.578748 4.582176 4.735839 41 H 3.864717 3.802704 2.723001 3.875160 3.838157 42 H 5.317822 6.094001 5.431359 6.189484 6.109394 43 H 4.862897 5.049457 4.694525 5.099561 5.379518 44 H 2.727590 1.090503 2.193516 2.810897 4.225618 45 H 3.309839 1.091113 2.181691 2.753365 4.188323 46 H 5.988895 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715527 10.201819 6.704983 27 C 4.868740 7.214201 6.515733 10.418634 7.308208 28 C 6.129056 8.515474 7.875037 11.750644 8.692783 29 C 6.577140 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201987 7.933821 12.641437 9.044798 31 C 4.514052 6.830260 6.574603 11.406286 7.713076 32 H 6.759471 7.928171 7.032803 8.803426 7.107651 33 H 5.676760 7.563832 7.156548 11.194104 8.009234 34 H 2.412189 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584391 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593270 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839396 42 H 7.644927 10.048593 9.603846 13.824027 10.567393 43 H 6.510146 8.765873 8.639110 13.541960 9.826087 44 H 3.358998 5.079777 4.953017 9.799767 6.063344 45 H 2.559328 3.872745 3.486411 8.044741 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050027 47 H 2.702897 4.532625 4.420900 9.432838 5.596720 48 H 3.435155 5.726816 5.396809 10.189071 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999525 8.949004 7.849216 6.649386 27 C 8.626738 9.520292 9.268235 8.057031 6.988829 28 C 10.013034 10.904583 10.627078 9.395074 8.353980 29 C 10.780086 11.772773 11.621963 10.443726 9.319234 30 C 10.267459 11.363522 11.376711 10.291145 9.073512 31 C 8.911922 10.034645 10.110671 9.076482 7.823899 32 H 7.867478 8.299743 8.023384 7.273143 6.785157 33 H 9.013153 9.971210 10.031260 9.140892 8.092052 34 H 5.029533 5.920312 5.767780 4.661054 3.470601 35 H 6.797982 8.064119 8.383643 7.524492 6.151325 36 H 2.940052 4.261549 5.278872 5.290467 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305163 6.340690 42 H 11.858645 12.838867 12.658544 11.460491 10.359560 43 H 11.003388 12.152331 12.248316 11.207790 9.956584 44 H 7.008900 8.164281 8.484997 7.726832 6.498060 45 H 5.334531 6.432034 6.740161 6.042636 4.862028 46 H 6.414541 7.393461 7.255444 6.088996 4.861682 47 H 6.811017 7.960333 8.092217 7.109946 5.798128 48 H 7.817979 8.910327 8.888743 7.764264 6.488122 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506533 5.411249 6.186130 6.971251 7.045941 33 H 3.029889 3.510049 3.877437 3.859459 3.416730 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586884 10.019058 9.199672 37 H 8.272321 9.073226 10.446624 11.099608 10.462020 38 H 9.975143 10.539336 11.924622 12.764099 12.310554 39 H 8.075053 8.096461 9.378555 10.519677 10.509930 40 H 5.840165 6.067119 7.410101 8.421891 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977911 4.908329 4.960761 4.031272 45 H 3.453177 4.465033 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491127 5.257613 47 H 4.009169 4.748933 5.679551 6.002379 5.433433 48 H 2.665079 3.207651 3.966909 4.283437 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362682 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986971 4.937433 0.000000 35 H 2.822265 7.099924 4.713162 3.478064 0.000000 36 H 7.829449 8.733376 8.487907 5.171036 5.219397 37 H 9.082578 8.327740 9.187019 5.558397 6.815494 38 H 10.966879 9.048679 10.807324 6.942565 8.936772 39 H 9.374143 7.326292 9.422404 4.961481 8.060638 40 H 7.073692 6.437703 7.516861 2.702929 5.604248 41 H 3.371253 5.057013 4.095709 3.176298 4.531471 42 H 3.392062 7.728177 4.621491 6.934236 6.071579 43 H 2.137780 7.850302 3.939591 6.552773 4.572899 44 H 2.797607 5.163372 2.683803 3.641946 2.564585 45 H 4.096522 4.613901 3.792833 2.552915 3.055817 46 H 4.260038 7.310675 6.159206 2.615241 3.063802 47 H 4.433247 8.530170 6.745740 3.861946 2.517265 48 H 3.079504 7.764837 5.621637 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963954 4.307959 0.000000 40 H 4.757393 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731758 9.991243 7.242784 5.377125 42 H 11.087192 12.184130 13.834679 11.494201 9.442587 43 H 9.715104 11.114756 13.068667 11.478339 9.188125 44 H 5.965657 7.011468 8.965216 8.253503 6.074775 45 H 4.771478 5.428493 7.244064 6.627509 4.575439 46 H 5.813913 6.860718 8.424550 6.308431 3.967547 47 H 5.432659 7.011771 8.900369 7.515208 5.116875 48 H 6.732061 8.111575 9.907312 8.017848 5.634453 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957388 4.510141 0.000000 45 H 4.539569 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758719 4.400694 47 H 4.916959 6.925606 6.014276 4.911069 4.845063 48 H 3.563137 5.188303 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574732060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030659123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000030 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3336 928. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000224 -0.000003008 -0.000001869 2 9 -0.000000563 -0.000001585 -0.000000911 3 9 0.000002070 0.000002615 0.000001322 4 8 0.000000624 0.000000740 0.000000440 5 7 -0.000002044 0.000000462 0.000000945 6 7 -0.000002408 0.000001554 0.000001324 7 7 -0.000002718 0.000002193 0.000002072 8 7 0.000000486 -0.000000880 -0.000000687 9 7 0.000000153 0.000001990 0.000001268 10 6 -0.000002679 0.000002334 0.000001705 11 6 -0.000002347 0.000001132 0.000001046 12 6 -0.000001383 -0.000000248 0.000000057 13 6 0.000000064 -0.000000226 -0.000000083 14 6 0.000000787 -0.000001264 -0.000000989 15 6 0.000002273 -0.000001220 -0.000001188 16 6 0.000000380 -0.000001622 -0.000001052 17 6 -0.000000350 -0.000002556 -0.000001509 18 6 -0.000000021 -0.000001364 -0.000000923 19 6 0.000000061 0.000001456 0.000000851 20 6 0.000000036 -0.000000662 -0.000000470 21 6 -0.000000699 -0.000001068 -0.000000460 22 6 -0.000000761 -0.000000325 -0.000000089 23 6 0.000000197 0.000000668 0.000000419 24 6 0.000000826 0.000001109 0.000000579 25 6 0.000000797 0.000000440 0.000000107 26 6 0.000000516 0.000000156 -0.000000006 27 6 0.000001115 0.000001241 0.000000641 28 6 0.000001564 0.000001562 0.000000634 29 6 0.000001075 0.000000841 0.000000377 30 6 0.000000400 -0.000000232 -0.000000190 31 6 0.000000253 -0.000000561 -0.000000474 32 1 -0.000003037 0.000003043 0.000002479 33 1 -0.000002346 0.000000699 0.000000782 34 1 0.000000536 0.000000506 0.000000115 35 1 0.000000367 -0.000002004 -0.000001319 36 1 -0.000000728 -0.000003122 -0.000001885 37 1 -0.000001286 -0.000001886 -0.000000962 38 1 -0.000001231 -0.000000663 -0.000000197 39 1 0.000001383 0.000001957 0.000000989 40 1 0.000001342 0.000000711 0.000000238 41 1 0.000001465 0.000001829 0.000000918 42 1 0.000001370 0.000001119 0.000000459 43 1 0.000000162 -0.000000841 -0.000000557 44 1 -0.000001826 -0.000001037 -0.000000287 45 1 -0.000001707 -0.000000651 -0.000000140 46 1 0.000002716 -0.000000436 -0.000000748 47 1 0.000002740 -0.000001924 -0.000001704 48 1 0.000002596 -0.000000975 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003122 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000031 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 116 DE= -1.27D-11 DEPred=-2.79D-11 R= 4.57D-01 Trust test= 4.57D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.38266967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 -0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10987 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 3.13983 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0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.272182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984555 6.706574 2 9 0 -2.013903 10.796827 2.824171 3 9 0 2.464211 9.475791 0.054676 4 8 0 1.049261 8.394192 4.507852 5 7 0 1.082887 11.160496 5.095213 6 7 0 2.109124 10.876167 5.923587 7 7 0 2.699904 12.491237 4.453089 8 7 0 -0.529462 7.361486 6.476717 9 7 0 3.814898 4.263608 11.912353 10 6 0 3.051025 11.701015 5.500406 11 6 0 1.453074 12.115825 4.224253 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083994 9.167702 4.205084 14 6 0 -1.387623 8.322164 4.372803 15 6 0 -1.376701 7.099896 3.447589 16 6 0 -1.519712 7.874381 5.800286 17 6 0 -2.201392 7.296831 8.062143 18 6 0 -0.888187 7.035689 7.764749 19 6 0 3.015963 4.735903 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089886 6.417054 10.052481 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315568 10.349295 24 6 0 2.251701 5.350595 8.964500 25 6 0 1.295016 5.914487 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323244 2.033704 28 6 0 1.350978 9.800100 0.739056 29 6 0 0.394709 10.599311 0.128557 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893632 10.448153 2.145098 32 1 0 4.024543 11.737360 5.970464 33 1 0 0.791196 12.502600 3.462572 34 1 0 0.849605 7.941605 5.352550 35 1 0 -2.242407 8.956951 4.125579 36 1 0 -2.739530 7.104576 8.979823 37 1 0 -0.985661 6.851649 10.484769 38 1 0 0.697435 5.832005 11.965094 39 1 0 3.163594 4.934114 8.548903 40 1 0 1.454387 5.936726 7.061482 41 1 0 1.972789 8.705779 2.481424 42 1 0 0.543986 10.955175 -0.885127 43 1 0 -1.529221 11.547653 0.425438 44 1 0 -0.975080 11.057002 4.874434 45 1 0 -0.276064 10.079116 6.177952 46 1 0 -0.498538 6.482911 3.651310 47 1 0 -2.273884 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893388 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621835 4.241511 4.796114 0.000000 5 N 5.414369 3.857460 5.491202 2.828172 0.000000 6 N 5.918658 5.158684 6.044108 3.047591 1.349150 7 N 7.604256 5.267293 5.338024 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352091 9 N 9.344814 12.619546 13.022892 8.918358 10.074936 10 C 7.199028 5.799421 5.912017 3.990901 2.080843 11 C 6.558819 3.964834 5.037614 3.754203 1.344717 12 C 4.052415 3.005695 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900314 2.441686 3.831634 15 C 3.744829 3.802891 5.648836 2.946974 5.025207 16 C 1.735255 4.200259 7.172740 2.922365 4.250788 17 C 1.714922 6.302498 9.520254 4.940034 5.875123 18 C 2.541727 6.310525 8.754307 4.025744 5.293920 19 C 8.184068 11.505281 12.133927 7.885542 9.078201 20 C 3.979944 7.583909 9.423986 4.683237 5.988809 21 C 4.700435 8.667914 10.762685 5.995802 6.960614 22 C 6.075046 9.888377 11.539441 6.874206 7.863135 23 C 6.759568 10.151874 11.111766 6.676144 7.916688 24 C 6.290302 9.249890 9.820761 5.529110 7.077602 25 C 4.973005 7.936140 8.906637 4.399948 6.066374 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423560 3.626400 2.351194 2.647351 3.572532 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848567 3.620325 2.355970 4.946637 5.045413 30 C 6.926740 2.346904 3.614158 4.797021 4.627960 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994048 6.873616 6.522720 4.708323 3.122847 33 H 6.728632 3.344517 4.855338 4.247142 2.133505 34 H 4.076664 4.769138 5.747011 0.978883 3.237576 35 H 2.859032 2.265176 6.244494 3.361237 4.105287 36 H 2.451017 7.214659 10.599991 6.001381 6.793493 37 H 4.426876 8.677931 11.294892 6.499530 7.203636 38 H 6.776609 10.749758 12.580013 7.892974 8.702680 39 H 7.115645 9.692804 9.657528 5.724739 7.417894 40 H 4.911216 7.321504 7.914547 3.567113 5.593925 41 H 6.561618 4.514828 2.592975 2.248644 3.694516 42 H 8.887388 4.508521 2.599822 5.991507 6.008081 43 H 7.368716 2.559799 4.514153 5.767060 5.364680 44 H 4.108321 2.313098 6.128542 3.364951 2.072362 45 H 3.472944 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646543 5.538140 2.604293 5.144469 47 H 3.518546 4.379208 6.626849 3.933374 5.938469 48 H 4.646104 3.475037 4.927578 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429568 6.390479 0.000000 9 N 9.083002 11.161438 7.616853 0.000000 10 C 1.321603 1.358164 5.710042 9.849446 0.000000 11 C 2.203381 1.322076 5.622080 11.240214 2.086644 12 C 2.430592 3.595027 3.343741 9.959102 3.466848 13 C 3.268312 4.342519 2.936184 9.932447 4.233659 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704538 6.833469 3.156241 10.327122 6.707392 16 C 4.711090 6.398082 1.304306 8.879927 5.968642 17 C 5.997134 8.001864 2.305017 7.760174 7.317596 18 C 5.207977 7.321509 1.376173 6.856096 6.512289 19 C 8.153577 10.291405 6.471179 1.163359 9.006869 20 C 5.575662 7.805376 2.454857 5.389449 6.798388 21 C 6.462747 8.719622 3.724415 4.831541 7.648983 22 C 7.175654 9.430185 4.867731 3.509057 8.251523 23 C 7.107231 9.311195 5.075045 2.592278 8.082027 24 C 6.308678 8.458278 4.238822 3.509268 7.277822 25 C 5.492516 7.666664 2.858267 4.832168 6.595772 26 C 3.956540 4.229989 4.394267 11.252933 4.540621 27 C 4.285104 4.257643 5.156892 11.401962 4.591683 28 C 5.349025 4.780781 6.511809 12.710870 5.401305 29 C 6.049648 5.253084 7.185871 13.809297 6.093155 30 C 5.821940 5.226271 6.663021 13.695085 6.053959 31 C 4.845277 4.734397 5.331328 12.482712 5.328045 32 H 2.100639 2.150680 6.335892 9.550233 1.081672 33 H 3.230915 2.150446 6.104118 12.182880 3.146765 34 H 3.244090 4.993174 1.871395 8.084036 4.359045 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861116 8.893529 3.349020 7.722134 8.170930 37 H 6.824868 9.042649 4.066021 5.637492 8.040837 38 H 7.996014 10.236477 5.828110 3.490161 9.043055 39 H 6.581200 8.608183 4.881061 3.490927 7.422732 40 H 5.110926 7.163563 2.511483 5.648211 6.181685 41 H 4.071566 4.329648 4.902118 10.586250 4.387286 42 H 6.986736 5.958525 8.262182 14.807141 6.900475 43 H 6.627072 5.915896 7.425731 14.613902 6.837943 44 H 3.262780 3.967375 4.052496 10.891574 4.125059 45 H 2.527669 4.201174 2.745721 9.134520 3.762864 46 H 5.591407 6.853675 2.959016 9.579972 6.576257 47 H 6.617915 7.836973 3.472766 10.541406 7.685210 48 H 6.028822 6.809968 4.157436 11.270757 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811229 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732669 4.781259 3.914684 4.691802 18 C 6.620000 4.331809 4.226515 3.661933 4.345186 19 C 10.281976 8.883462 8.850534 8.888888 9.227831 20 C 7.321845 5.299508 5.225500 4.916065 5.463558 21 C 8.296081 6.323469 6.462055 6.129625 6.763635 22 C 9.167531 7.399503 7.522739 7.323847 7.871839 23 C 9.170474 7.597956 7.554992 7.514545 7.902724 24 C 8.299161 6.772811 6.532826 6.569519 6.830934 25 C 7.332739 5.582679 5.284205 5.209737 5.523345 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557961 3.558817 2.529397 3.631767 3.688095 28 C 4.185643 4.691622 3.804264 4.784177 4.697604 29 C 4.493849 5.048854 4.347037 5.135731 5.138071 30 C 4.199807 4.366738 3.844403 4.425715 4.666132 31 C 3.551203 3.092113 2.557070 3.118738 3.625005 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847510 3.526872 4.801231 5.821444 34 H 4.365930 2.663780 1.921353 2.471825 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685948 5.840076 4.953261 5.697625 37 H 8.535399 6.468711 6.753633 6.299215 7.052407 38 H 9.998900 8.254146 8.482644 8.257798 8.857622 39 H 8.556019 7.242461 6.880324 7.045017 7.164376 40 H 6.799348 5.117472 4.578737 4.582174 4.735846 41 H 3.864708 3.802706 2.723001 3.875157 3.838153 42 H 5.317830 6.094004 5.431359 6.189482 6.109390 43 H 4.862910 5.049458 4.694525 5.099561 5.379517 44 H 2.727594 1.090503 2.193517 2.810901 4.225622 45 H 3.309840 1.091112 2.181691 2.753362 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201820 6.704984 27 C 4.868738 7.214201 6.515733 10.418635 7.308208 28 C 6.129054 8.515473 7.875036 11.750646 8.692783 29 C 6.577140 8.977076 8.523888 12.808932 9.494789 30 C 5.864821 8.201988 7.933822 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713077 32 H 6.759462 7.928157 7.032786 8.803393 7.107628 33 H 5.676761 7.563839 7.156548 11.194091 8.009229 34 H 2.412189 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048593 9.603846 13.824028 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359003 5.079785 4.953023 9.799768 6.063347 45 H 2.559325 3.872747 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517692 5.050028 47 H 2.702896 4.532621 4.420899 9.432840 5.596720 48 H 3.435155 5.726814 5.396809 10.189075 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849211 6.649381 27 C 8.626744 9.520298 9.268236 8.057027 6.988823 28 C 10.013041 10.904589 10.627079 9.395069 8.353975 29 C 10.780092 11.772779 11.621964 10.443722 9.319229 30 C 10.267466 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034650 10.110672 9.076478 7.823895 32 H 7.867467 8.299728 8.023353 7.273100 6.785116 33 H 9.013161 9.971214 10.031249 9.140867 8.092029 34 H 5.029538 5.920318 5.767781 4.661050 3.470595 35 H 6.797984 8.064120 8.383643 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951192 8.567422 7.305157 6.340684 42 H 11.858651 12.838873 12.658545 11.460487 10.359554 43 H 11.003394 12.152337 12.248317 11.207786 9.956579 44 H 7.008913 8.164291 8.484998 7.726826 6.498054 45 H 5.334541 6.432043 6.740162 6.042628 4.862019 46 H 6.414540 7.393461 7.255447 6.089001 4.861688 47 H 6.811012 7.960330 8.092219 7.109952 5.798135 48 H 7.817979 8.910327 8.888746 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411271 6.186159 6.971279 7.045963 33 H 3.029879 3.510032 3.877423 3.859452 3.416732 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048136 5.009177 5.062402 4.102055 36 H 7.271801 8.289872 9.586884 10.019058 9.199673 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975151 10.539345 11.924631 12.764108 12.310563 39 H 8.075044 8.096452 9.378545 10.519668 10.509921 40 H 5.840154 6.067106 7.410089 8.421880 8.264977 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960762 4.031272 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785988 5.491123 5.257611 47 H 4.009169 4.748929 5.679547 6.002376 5.433431 48 H 2.665079 3.207648 3.966905 4.283434 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965659 4.162889 0.000000 34 H 4.428250 4.986963 4.937418 0.000000 35 H 2.822265 7.099925 4.713168 3.478064 0.000000 36 H 7.829451 8.733361 8.487917 5.171036 5.219397 37 H 9.082589 8.327740 9.187041 5.558407 6.815498 38 H 10.966887 9.048671 10.807335 6.942572 8.936775 39 H 9.374136 7.326236 9.422368 4.961474 8.060636 40 H 7.073683 6.437653 7.516826 2.702915 5.604246 41 H 3.371253 5.057032 4.095688 3.176298 4.531469 42 H 3.392062 7.728210 4.621485 6.934235 6.071578 43 H 2.137780 7.850325 3.939599 6.552772 4.572900 44 H 2.797607 5.163371 2.683810 3.641946 2.564589 45 H 4.096521 4.613897 3.792836 2.552915 3.055813 46 H 4.260037 7.310675 6.159196 2.615243 3.063802 47 H 4.433247 8.530170 6.745738 3.861946 2.517265 48 H 3.079504 7.764844 5.621631 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726945 2.462488 0.000000 39 H 6.304242 4.963954 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991251 7.242774 5.377112 42 H 11.087192 12.184141 13.834688 11.494192 9.442576 43 H 9.715105 11.114767 13.068675 11.478331 9.188117 44 H 5.965666 7.011488 8.965230 8.253491 6.074760 45 H 4.771481 5.428512 7.244077 6.627496 4.575421 46 H 5.813910 6.860716 8.424549 6.308439 3.967556 47 H 5.432654 7.011763 8.900364 7.515218 5.116887 48 H 6.732058 8.111574 9.907312 8.017853 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957388 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523810 6.455018 6.092632 4.758722 4.400693 47 H 4.916954 6.925602 6.014275 4.911073 4.845060 48 H 3.563133 5.188299 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574049660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029976927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2428 95. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000205 -0.000003022 -0.000001875 2 9 -0.000000456 -0.000001625 -0.000000943 3 9 0.000002161 0.000002607 0.000001261 4 8 0.000000641 0.000000762 0.000000295 5 7 -0.000002029 0.000000927 0.000000671 6 7 -0.000002101 0.000001297 0.000001331 7 7 -0.000002962 0.000002089 0.000001719 8 7 0.000000393 -0.000000896 -0.000000613 9 7 0.000000136 0.000001994 0.000001244 10 6 -0.000002746 0.000002317 0.000002101 11 6 -0.000002448 0.000001156 0.000001165 12 6 -0.000001461 -0.000000446 -0.000000026 13 6 0.000000164 -0.000000148 -0.000000168 14 6 0.000000768 -0.000001306 -0.000000944 15 6 0.000002298 -0.000001104 -0.000001090 16 6 0.000000328 -0.000001656 -0.000001133 17 6 -0.000000363 -0.000002523 -0.000001612 18 6 0.000000055 -0.000001407 -0.000000802 19 6 0.000000092 0.000001454 0.000000866 20 6 0.000000028 -0.000000655 -0.000000419 21 6 -0.000000677 -0.000001030 -0.000000602 22 6 -0.000000556 -0.000000402 -0.000000147 23 6 0.000000021 0.000000739 0.000000480 24 6 0.000000775 0.000001107 0.000000596 25 6 0.000000757 0.000000408 0.000000152 26 6 0.000000492 0.000000181 0.000000029 27 6 0.000001229 0.000001247 0.000000544 28 6 0.000001346 0.000001580 0.000000833 29 6 0.000001173 0.000000837 0.000000304 30 6 0.000000490 -0.000000247 -0.000000248 31 6 0.000000061 -0.000000541 -0.000000313 32 1 -0.000002975 0.000003067 0.000002478 33 1 -0.000002257 0.000000672 0.000000902 34 1 0.000000577 0.000000400 0.000000268 35 1 0.000000342 -0.000001979 -0.000001337 36 1 -0.000000675 -0.000003142 -0.000001855 37 1 -0.000001301 -0.000001850 -0.000000957 38 1 -0.000001223 -0.000000646 -0.000000217 39 1 0.000001373 0.000001938 0.000000998 40 1 0.000001328 0.000000711 0.000000207 41 1 0.000001441 0.000001842 0.000000909 42 1 0.000001352 0.000001120 0.000000488 43 1 0.000000134 -0.000000834 -0.000000558 44 1 -0.000001850 -0.000001020 -0.000000369 45 1 -0.000001711 -0.000000601 -0.000000064 46 1 0.000002716 -0.000000441 -0.000000754 47 1 0.000002723 -0.000001956 -0.000001716 48 1 0.000002600 -0.000000974 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000032 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 DE= -1.77D-11 DEPred=-4.27D-12 R= 4.15D+00 Trust test= 4.15D+00 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.50823656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 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 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.863169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706576 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464223 9.475800 0.054685 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082882 11.160501 5.095208 6 7 0 2.109130 10.876171 5.923567 7 7 0 2.699883 12.491257 4.453077 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263595 11.912352 10 6 0 3.051021 11.701029 5.500383 11 6 0 1.453052 12.115840 4.224252 12 6 0 -0.144419 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099892 3.447590 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201391 7.296835 8.062145 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735892 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089879 6.417067 10.052484 22 6 0 0.857220 5.852484 10.892013 23 6 0 2.034406 5.315560 10.349295 24 6 0 2.251689 5.350571 8.964498 25 6 0 1.295005 5.914466 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203944 9.323246 2.033709 28 6 0 1.350986 9.800105 0.739062 29 6 0 0.394717 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851649 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024545 11.737376 5.970430 33 1 0 0.791163 12.502618 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104583 8.979826 37 1 0 -0.985646 6.851677 10.484773 38 1 0 0.697447 5.832027 11.965097 39 1 0 3.163575 4.934075 8.548900 40 1 0 1.454370 5.936693 7.061480 41 1 0 1.972796 8.705783 2.481430 42 1 0 0.543996 10.955180 -0.885121 43 1 0 -1.529216 11.547651 0.425440 44 1 0 -0.975084 11.056994 4.874437 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495023 3.601592 48 1 0 -1.346511 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414367 3.857453 5.491193 2.828178 0.000000 6 N 5.918664 5.158677 6.044080 3.047587 1.349151 7 N 7.604252 5.267277 5.338011 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352100 9 N 9.344814 12.619546 13.022890 8.918357 10.074951 10 C 7.199032 5.799409 5.911988 3.990906 2.080843 11 C 6.558811 3.964821 5.037616 3.754219 1.344717 12 C 4.052410 3.005695 5.794459 2.422956 1.442461 13 C 4.016651 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744833 3.802889 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302494 9.520255 4.940033 5.875123 18 C 2.541726 6.310523 8.754309 4.025744 5.293926 19 C 8.184067 11.505281 12.133926 7.885542 9.078216 20 C 3.979944 7.583907 9.423987 4.683237 5.988819 21 C 4.700435 8.667908 10.762680 5.995796 6.960612 22 C 6.075047 9.888372 11.539435 6.874200 7.863137 23 C 6.759568 10.151873 11.111766 6.676144 7.916702 24 C 6.290301 9.249894 9.820767 5.529115 7.077627 25 C 4.973003 7.936144 8.906644 4.399955 6.066398 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626400 2.351194 2.647351 3.572526 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946637 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994057 6.873603 6.522681 4.708324 3.122848 33 H 6.728617 3.344503 4.855360 4.247163 2.133505 34 H 4.076664 4.769138 5.747012 0.978883 3.237586 35 H 2.859032 2.265174 6.244495 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793492 37 H 4.426877 8.677921 11.294882 6.499520 7.203623 38 H 6.776610 10.749750 12.580004 7.892966 8.702676 39 H 7.115644 9.692811 9.657539 5.724749 7.417928 40 H 4.911214 7.321512 7.914560 3.567128 5.593960 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108309 2.313099 6.128542 3.364951 2.072361 45 H 3.472943 3.844876 6.735545 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144471 47 H 3.518553 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390493 0.000000 9 N 9.083024 11.161473 7.616852 0.000000 10 C 1.321603 1.358164 5.710058 9.849481 0.000000 11 C 2.203381 1.322076 5.622090 11.240237 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704536 6.833470 3.156239 10.327118 6.707391 16 C 4.711098 6.398087 1.304306 8.879927 5.968650 17 C 5.997145 8.001867 2.305017 7.760174 7.317607 18 C 5.207992 7.321521 1.376173 6.856095 6.512306 19 C 8.153600 10.291438 6.471179 1.163359 9.006903 20 C 5.575680 7.805395 2.454857 5.389448 6.798412 21 C 6.462755 8.719629 3.724413 4.831542 7.648995 22 C 7.175665 9.430198 4.867730 3.509057 8.251540 23 C 7.107253 9.311224 5.075044 2.592278 8.082059 24 C 6.308711 8.458322 4.238823 3.509268 7.277867 25 C 5.492549 7.666703 2.858268 4.832168 6.595813 26 C 3.956526 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257636 5.156894 11.401961 4.591663 28 C 5.348999 4.780766 6.511810 12.710869 5.401278 29 C 6.049624 5.253063 7.185872 13.809296 6.093127 30 C 5.821921 5.226249 6.663021 13.695084 6.053935 31 C 4.845263 4.734381 5.331327 12.482712 5.328028 32 H 2.100639 2.150681 6.335911 9.550278 1.081672 33 H 3.230915 2.150446 6.104126 12.182899 3.146765 34 H 3.244096 4.993190 1.871396 8.084035 4.359056 35 H 5.084490 6.084802 3.317761 10.924845 6.118859 36 H 6.861128 8.893532 3.349020 7.722133 8.170942 37 H 6.824866 9.042641 4.066019 5.637493 8.040836 38 H 7.996019 10.236481 5.828108 3.490162 9.043065 39 H 6.581241 8.608240 4.881062 3.490926 7.422789 40 H 5.110968 7.163615 2.511485 5.648211 6.181738 41 H 4.071545 4.329649 4.902120 10.586248 4.387270 42 H 6.986710 5.958501 8.262183 14.807140 6.900444 43 H 6.627054 5.915871 7.425731 14.613901 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959014 9.579967 6.576259 47 H 6.617915 7.836974 3.472764 10.541401 7.685211 48 H 6.028815 6.809966 4.157434 11.270752 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732665 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281998 8.883464 8.850534 8.888886 9.227827 20 C 7.321856 5.299508 5.225499 4.916065 5.463556 21 C 8.296079 6.323460 6.462049 6.129623 6.763636 22 C 9.167534 7.399496 7.522734 7.323845 7.871839 23 C 9.170493 7.597957 7.554991 7.514543 7.902721 24 C 8.299194 6.772821 6.532831 6.569519 6.830928 25 C 7.332769 5.582689 5.284211 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135732 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666133 31 C 3.551193 3.092112 2.557070 3.118737 3.625005 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365945 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081207 5.685943 5.840074 4.953262 5.697628 37 H 8.535384 6.468694 6.753622 6.299212 7.052409 38 H 9.998896 8.254134 8.482637 8.257795 8.857622 39 H 8.556063 7.242477 6.880333 7.045018 7.164369 40 H 6.799391 5.117491 4.578749 4.582176 4.735838 41 H 3.864719 3.802704 2.723001 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862894 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715527 10.201820 6.704984 27 C 4.868740 7.214201 6.515733 10.418634 7.308208 28 C 6.129056 8.515474 7.875037 11.750645 8.692783 29 C 6.577140 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830260 6.574603 11.406287 7.713076 32 H 6.759473 7.928174 7.032808 8.803436 7.107658 33 H 5.676759 7.563830 7.156549 11.194109 8.009236 34 H 2.412190 4.131127 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646335 6.839396 42 H 7.644927 10.048592 9.603846 13.824027 10.567394 43 H 6.510146 8.765872 8.639109 13.541960 9.826087 44 H 3.358997 5.079774 4.953016 9.799767 6.063343 45 H 2.559328 3.872745 3.486411 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517687 5.050026 47 H 2.702897 4.532625 4.420900 9.432836 5.596719 48 H 3.435155 5.726816 5.396809 10.189070 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999525 8.949004 7.849216 6.649387 27 C 8.626738 9.520292 9.268236 8.057032 6.988829 28 C 10.013035 10.904583 10.627078 9.395074 8.353980 29 C 10.780086 11.772774 11.621964 10.443727 9.319235 30 C 10.267460 11.363522 11.376711 10.291145 9.073513 31 C 8.911922 10.034645 10.110672 9.076482 7.823899 32 H 7.867486 8.299752 8.023393 7.273152 6.785164 33 H 9.013155 9.971213 10.031264 9.140896 8.092055 34 H 5.029533 5.920313 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261549 5.278872 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173966 8.951187 8.567422 7.305163 6.340691 42 H 11.858645 12.838867 12.658545 11.460491 10.359560 43 H 11.003388 12.152331 12.248317 11.207790 9.956584 44 H 7.008900 8.164281 8.484997 7.726832 6.498060 45 H 5.334531 6.432035 6.740162 6.042636 4.862029 46 H 6.414540 7.393460 7.255443 6.088994 4.861681 47 H 6.811016 7.960332 8.092216 7.109944 5.798127 48 H 7.817979 8.910326 8.888742 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411246 6.186125 6.971245 7.045936 33 H 3.029890 3.510053 3.877440 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102054 36 H 7.271800 8.289872 9.586884 10.019058 9.199671 37 H 8.272322 9.073227 10.446624 11.099608 10.462021 38 H 9.975143 10.539337 11.924622 12.764100 12.310555 39 H 8.075053 8.096462 9.378555 10.519677 10.509930 40 H 5.840165 6.067119 7.410101 8.421891 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908330 4.960762 4.031273 45 H 3.453177 4.465033 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002379 5.433433 48 H 2.665080 3.207652 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733379 8.487905 5.171036 5.219397 37 H 9.082578 8.327747 9.187020 5.558398 6.815494 38 H 10.966879 9.048688 10.807326 6.942565 8.936773 39 H 9.374144 7.326301 9.422409 4.961481 8.060638 40 H 7.073692 6.437710 7.516865 2.702929 5.604248 41 H 3.371253 5.057009 4.095714 3.176298 4.531471 42 H 3.392062 7.728171 4.621492 6.934236 6.071579 43 H 2.137780 7.850297 3.939589 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096522 4.613902 3.792832 2.552915 3.055818 46 H 4.260037 7.310675 6.159208 2.615241 3.063802 47 H 4.433247 8.530170 6.745740 3.861945 2.517265 48 H 3.079504 7.764836 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963954 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731758 9.991243 7.242785 5.377126 42 H 11.087191 12.184130 13.834679 11.494201 9.442587 43 H 9.715103 11.114757 13.068667 11.478339 9.188125 44 H 5.965654 7.011467 8.965216 8.253503 6.074775 45 H 4.771477 5.428494 7.244065 6.627510 4.575439 46 H 5.813913 6.860717 8.424549 6.308429 3.967546 47 H 5.432660 7.011770 8.900368 7.515206 5.116874 48 H 6.732061 8.111575 9.907312 8.017846 5.634452 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510142 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925606 6.014276 4.911068 4.845063 48 H 3.563137 5.188303 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574351085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030278128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000009 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2836 2429. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 -0.000003004 -0.000001897 2 9 -0.000000549 -0.000001587 -0.000000924 3 9 0.000002063 0.000002615 0.000001322 4 8 0.000000619 0.000000736 0.000000449 5 7 -0.000002019 0.000000563 0.000000828 6 7 -0.000002376 0.000001551 0.000001341 7 7 -0.000002822 0.000002259 0.000001922 8 7 0.000000486 -0.000000875 -0.000000664 9 7 0.000000186 0.000001979 0.000001296 10 6 -0.000002697 0.000002229 0.000001843 11 6 -0.000002308 0.000001107 0.000001105 12 6 -0.000001410 -0.000000285 0.000000061 13 6 0.000000070 -0.000000208 -0.000000100 14 6 0.000000760 -0.000001282 -0.000000974 15 6 0.000002292 -0.000001218 -0.000001189 16 6 0.000000384 -0.000001593 -0.000001073 17 6 -0.000000340 -0.000002565 -0.000001499 18 6 -0.000000009 -0.000001366 -0.000000930 19 6 -0.000000073 0.000001520 0.000000729 20 6 0.000000026 -0.000000664 -0.000000475 21 6 -0.000000671 -0.000001078 -0.000000430 22 6 -0.000000662 -0.000000366 -0.000000126 23 6 0.000000211 0.000000666 0.000000460 24 6 0.000000813 0.000001104 0.000000668 25 6 0.000000821 0.000000417 0.000000130 26 6 0.000000525 0.000000154 0.000000002 27 6 0.000001111 0.000001248 0.000000635 28 6 0.000001569 0.000001556 0.000000644 29 6 0.000001079 0.000000837 0.000000374 30 6 0.000000401 -0.000000226 -0.000000212 31 6 0.000000234 -0.000000562 -0.000000424 32 1 -0.000003017 0.000003058 0.000002473 33 1 -0.000002310 0.000000678 0.000000816 34 1 0.000000527 0.000000513 0.000000111 35 1 0.000000369 -0.000002007 -0.000001316 36 1 -0.000000728 -0.000003127 -0.000001881 37 1 -0.000001302 -0.000001878 -0.000000964 38 1 -0.000001243 -0.000000658 -0.000000220 39 1 0.000001371 0.000001968 0.000000982 40 1 0.000001339 0.000000718 0.000000224 41 1 0.000001466 0.000001829 0.000000913 42 1 0.000001368 0.000001119 0.000000462 43 1 0.000000163 -0.000000839 -0.000000560 44 1 -0.000001824 -0.000001032 -0.000000289 45 1 -0.000001709 -0.000000663 -0.000000128 46 1 0.000002709 -0.000000438 -0.000000750 47 1 0.000002735 -0.000001926 -0.000001703 48 1 0.000002594 -0.000000976 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000029 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= -6.82D-12 DEPred=-4.86D-12 R= 1.40D+00 Trust test= 1.40D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.48317019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.040091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984555 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475790 0.054676 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160496 5.095212 6 7 0 2.109124 10.876168 5.923586 7 7 0 2.699903 12.491238 4.453088 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814897 4.263607 11.912353 10 6 0 3.051024 11.701017 5.500405 11 6 0 1.453073 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372804 15 6 0 -1.376700 7.099896 3.447590 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296831 8.062143 18 6 0 -0.888187 7.035689 7.764750 19 6 0 3.015962 4.735902 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417054 10.052481 22 6 0 0.857214 5.852472 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251701 5.350595 8.964500 25 6 0 1.295016 5.914487 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394709 10.599310 0.128557 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024543 11.737362 5.970463 33 1 0 0.791195 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242407 8.956951 4.125579 36 1 0 -2.739530 7.104576 8.979823 37 1 0 -0.985661 6.851648 10.484769 38 1 0 0.697434 5.832003 11.965093 39 1 0 3.163594 4.934114 8.548903 40 1 0 1.454387 5.936726 7.061482 41 1 0 1.972789 8.705779 2.481424 42 1 0 0.543986 10.955174 -0.885127 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498538 6.482911 3.651311 47 1 0 -2.273884 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621835 4.241511 4.796114 0.000000 5 N 5.414370 3.857459 5.491202 2.828172 0.000000 6 N 5.918658 5.158683 6.044109 3.047591 1.349151 7 N 7.604256 5.267291 5.338025 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022892 8.918358 10.074938 10 C 7.199028 5.799420 5.912018 3.990902 2.080843 11 C 6.558819 3.964833 5.037614 3.754203 1.344717 12 C 4.052415 3.005695 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172740 2.922365 4.250788 17 C 1.714922 6.302498 9.520254 4.940034 5.875123 18 C 2.541727 6.310525 8.754308 4.025745 5.293921 19 C 8.184067 11.505281 12.133927 7.885542 9.078202 20 C 3.979944 7.583909 9.423986 4.683237 5.988810 21 C 4.700435 8.667914 10.762685 5.995803 6.960615 22 C 6.075046 9.888377 11.539441 6.874206 7.863137 23 C 6.759568 10.151874 11.111767 6.676144 7.916690 24 C 6.290302 9.249890 9.820762 5.529110 7.077603 25 C 4.973005 7.936140 8.906637 4.399948 6.066375 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423560 3.626400 2.351194 2.647352 3.572532 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848567 3.620325 2.355970 4.946637 5.045413 30 C 6.926740 2.346904 3.614158 4.797022 4.627959 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994049 6.873615 6.522721 4.708324 3.122847 33 H 6.728631 3.344516 4.855338 4.247142 2.133505 34 H 4.076664 4.769138 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214659 10.599991 6.001381 6.793494 37 H 4.426876 8.677931 11.294892 6.499530 7.203637 38 H 6.776609 10.749758 12.580013 7.892974 8.702682 39 H 7.115645 9.692804 9.657529 5.724739 7.417895 40 H 4.911216 7.321504 7.914547 3.567113 5.593925 41 H 6.561618 4.514828 2.592975 2.248644 3.694517 42 H 8.887388 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767060 5.364680 44 H 4.108321 2.313098 6.128542 3.364951 2.072362 45 H 3.472944 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538139 2.604294 5.144469 47 H 3.518546 4.379208 6.626848 3.933374 5.938469 48 H 4.646104 3.475038 4.927578 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390480 0.000000 9 N 9.083004 11.161441 7.616853 0.000000 10 C 1.321603 1.358164 5.710043 9.849449 0.000000 11 C 2.203381 1.322076 5.622081 11.240216 2.086644 12 C 2.430592 3.595027 3.343741 9.959102 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327122 6.707392 16 C 4.711091 6.398082 1.304306 8.879927 5.968643 17 C 5.997135 8.001864 2.305017 7.760174 7.317597 18 C 5.207978 7.321510 1.376174 6.856096 6.512290 19 C 8.153579 10.291408 6.471179 1.163359 9.006871 20 C 5.575663 7.805377 2.454857 5.389448 6.798390 21 C 6.462749 8.719624 3.724415 4.831541 7.648986 22 C 7.175656 9.430188 4.867731 3.509057 8.251526 23 C 7.107233 9.311197 5.075045 2.592278 8.082029 24 C 6.308680 8.458281 4.238822 3.509268 7.277824 25 C 5.492518 7.666665 2.858267 4.832168 6.595774 26 C 3.956540 4.229989 4.394267 11.252933 4.540621 27 C 4.285105 4.257643 5.156892 11.401962 4.591683 28 C 5.349025 4.780781 6.511809 12.710870 5.401305 29 C 6.049648 5.253083 7.185871 13.809297 6.093154 30 C 5.821940 5.226270 6.663021 13.695085 6.053958 31 C 4.845276 4.734396 5.331328 12.482713 5.328045 32 H 2.100639 2.150681 6.335894 9.550237 1.081672 33 H 3.230915 2.150446 6.104119 12.182881 3.146765 34 H 3.244091 4.993174 1.871395 8.084036 4.359046 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861117 8.893530 3.349020 7.722134 8.170932 37 H 6.824870 9.042651 4.066021 5.637492 8.040839 38 H 7.996017 10.236480 5.828110 3.490161 9.043058 39 H 6.581201 8.608185 4.881061 3.490927 7.422734 40 H 5.110927 7.163564 2.511483 5.648211 6.181687 41 H 4.071567 4.329649 4.902118 10.586250 4.387287 42 H 6.986736 5.958525 8.262182 14.807142 6.900475 43 H 6.627071 5.915894 7.425731 14.613902 6.837942 44 H 3.262780 3.967375 4.052496 10.891574 4.125059 45 H 2.527669 4.201174 2.745721 9.134520 3.762864 46 H 5.591408 6.853675 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732670 4.781259 3.914684 4.691801 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281978 8.883463 8.850534 8.888887 9.227831 20 C 7.321846 5.299509 5.225500 4.916065 5.463558 21 C 8.296082 6.323470 6.462055 6.129625 6.763635 22 C 9.167532 7.399503 7.522740 7.323847 7.871839 23 C 9.170475 7.597956 7.554992 7.514545 7.902724 24 C 8.299163 6.772812 6.532826 6.569519 6.830933 25 C 7.332740 5.582679 5.284205 5.209737 5.523345 26 C 3.187050 2.502835 1.520207 2.534758 3.001354 27 C 3.557961 3.558817 2.529397 3.631767 3.688094 28 C 4.185643 4.691622 3.804264 4.784177 4.697604 29 C 4.493849 5.048854 4.347037 5.135731 5.138071 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552775 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365930 2.663780 1.921353 2.471825 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685948 5.840076 4.953261 5.697625 37 H 8.535401 6.468712 6.753633 6.299215 7.052406 38 H 9.998902 8.254146 8.482645 8.257798 8.857621 39 H 8.556020 7.242461 6.880324 7.045017 7.164376 40 H 6.799349 5.117472 4.578737 4.582174 4.735846 41 H 3.864709 3.802706 2.723001 3.875157 3.838153 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862909 5.049458 4.694525 5.099561 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201820 6.704984 27 C 4.868738 7.214201 6.515733 10.418635 7.308209 28 C 6.129054 8.515473 7.875037 11.750646 8.692783 29 C 6.577139 8.977076 8.523888 12.808932 9.494789 30 C 5.864821 8.201988 7.933822 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713078 32 H 6.759463 7.928159 7.032788 8.803397 7.107630 33 H 5.676760 7.563839 7.156548 11.194092 8.009230 34 H 2.412189 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048593 9.603846 13.824028 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359003 5.079784 4.953023 9.799768 6.063347 45 H 2.559325 3.872748 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050028 47 H 2.702896 4.532620 4.420899 9.432840 5.596720 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649381 27 C 8.626744 9.520298 9.268237 8.057027 6.988823 28 C 10.013041 10.904589 10.627079 9.395069 8.353975 29 C 10.780092 11.772779 11.621964 10.443722 9.319229 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911929 10.034651 10.110673 9.076478 7.823895 32 H 7.867470 8.299731 8.023356 7.273103 6.785119 33 H 9.013162 9.971215 10.031250 9.140868 8.092029 34 H 5.029539 5.920318 5.767781 4.661050 3.470595 35 H 6.797985 8.064120 8.383643 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951192 8.567423 7.305158 6.340684 42 H 11.858652 12.838873 12.658546 11.460487 10.359555 43 H 11.003394 12.152337 12.248318 11.207786 9.956580 44 H 7.008913 8.164291 8.484999 7.726826 6.498053 45 H 5.334542 6.432043 6.740162 6.042628 4.862019 46 H 6.414540 7.393461 7.255447 6.089001 4.861688 47 H 6.811012 7.960329 8.092219 7.109952 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411272 6.186159 6.971279 7.045963 33 H 3.029878 3.510032 3.877422 3.859452 3.416731 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062402 4.102054 36 H 7.271801 8.289872 9.586884 10.019058 9.199673 37 H 8.272333 9.073237 10.446635 11.099619 10.462032 38 H 9.975151 10.539346 11.924631 12.764109 12.310563 39 H 8.075044 8.096452 9.378545 10.519668 10.509921 40 H 5.840154 6.067106 7.410089 8.421880 8.264977 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908331 4.960762 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207648 3.966904 4.283434 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986964 4.937418 0.000000 35 H 2.822265 7.099925 4.713167 3.478063 0.000000 36 H 7.829451 8.733363 8.487917 5.171037 5.219397 37 H 9.082589 8.327743 9.187042 5.558407 6.815498 38 H 10.966888 9.048675 10.807337 6.942572 8.936775 39 H 9.374136 7.326239 9.422369 4.961474 8.060636 40 H 7.073683 6.437655 7.516826 2.702915 5.604246 41 H 3.371253 5.057034 4.095688 3.176298 4.531469 42 H 3.392062 7.728209 4.621485 6.934235 6.071578 43 H 2.137780 7.850324 3.939598 6.552772 4.572900 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613897 3.792836 2.552914 3.055814 46 H 4.260037 7.310676 6.159195 2.615243 3.063802 47 H 4.433247 8.530170 6.745737 3.861946 2.517265 48 H 3.079504 7.764845 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242775 5.377112 42 H 11.087191 12.184141 13.834688 11.494192 9.442576 43 H 9.715105 11.114767 13.068676 11.478331 9.188117 44 H 5.965665 7.011488 8.965230 8.253490 6.074760 45 H 4.771481 5.428513 7.244078 6.627495 4.575421 46 H 5.813910 6.860715 8.424548 6.308438 3.967556 47 H 5.432654 7.011762 8.900363 7.515217 5.116887 48 H 6.732058 8.111574 9.907312 8.017853 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510142 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523810 6.455018 6.092632 4.758722 4.400693 47 H 4.916954 6.925602 6.014276 4.911073 4.845060 48 H 3.563133 5.188299 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573827382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029754657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2580 479. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000199 -0.000003030 -0.000001853 2 9 -0.000000467 -0.000001623 -0.000000941 3 9 0.000002158 0.000002609 0.000001263 4 8 0.000000643 0.000000757 0.000000289 5 7 -0.000002135 0.000000827 0.000000725 6 7 -0.000002073 0.000001327 0.000001304 7 7 -0.000002864 0.000002057 0.000001799 8 7 0.000000415 -0.000000896 -0.000000636 9 7 0.000000105 0.000002013 0.000001218 10 6 -0.000002746 0.000002376 0.000002040 11 6 -0.000002401 0.000001172 0.000001186 12 6 -0.000001462 -0.000000453 -0.000000026 13 6 0.000000180 -0.000000130 -0.000000156 14 6 0.000000764 -0.000001315 -0.000000946 15 6 0.000002299 -0.000001098 -0.000001084 16 6 0.000000324 -0.000001659 -0.000001130 17 6 -0.000000392 -0.000002515 -0.000001615 18 6 0.000000026 -0.000001401 -0.000000799 19 6 0.000000219 0.000001380 0.000000974 20 6 0.000000034 -0.000000658 -0.000000394 21 6 -0.000000714 -0.000001009 -0.000000622 22 6 -0.000000631 -0.000000371 -0.000000122 23 6 0.000000012 0.000000744 0.000000467 24 6 0.000000789 0.000001112 0.000000511 25 6 0.000000751 0.000000414 0.000000123 26 6 0.000000481 0.000000178 0.000000036 27 6 0.000001241 0.000001243 0.000000536 28 6 0.000001356 0.000001578 0.000000831 29 6 0.000001156 0.000000842 0.000000309 30 6 0.000000498 -0.000000250 -0.000000248 31 6 0.000000063 -0.000000533 -0.000000336 32 1 -0.000003006 0.000003064 0.000002462 33 1 -0.000002300 0.000000691 0.000000857 34 1 0.000000580 0.000000395 0.000000272 35 1 0.000000337 -0.000001977 -0.000001339 36 1 -0.000000660 -0.000003140 -0.000001867 37 1 -0.000001286 -0.000001856 -0.000000963 38 1 -0.000001220 -0.000000650 -0.000000193 39 1 0.000001386 0.000001931 0.000001000 40 1 0.000001326 0.000000713 0.000000214 41 1 0.000001443 0.000001839 0.000000913 42 1 0.000001353 0.000001119 0.000000488 43 1 0.000000136 -0.000000837 -0.000000555 44 1 -0.000001854 -0.000001016 -0.000000372 45 1 -0.000001707 -0.000000593 -0.000000067 46 1 0.000002718 -0.000000442 -0.000000755 47 1 0.000002723 -0.000001957 -0.000001717 48 1 0.000002600 -0.000000974 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000028 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= 1.91D-11 DEPred=-5.04D-12 R=-3.79D+00 Trust test=-3.79D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.37443918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 -0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 -0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10987 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D11 3.13983 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.761729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706576 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464223 9.475800 0.054685 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082882 11.160501 5.095208 6 7 0 2.109130 10.876172 5.923567 7 7 0 2.699883 12.491258 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263594 11.912352 10 6 0 3.051021 11.701030 5.500383 11 6 0 1.453052 12.115841 4.224252 12 6 0 -0.144419 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201391 7.296836 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735892 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089880 6.417066 10.052484 22 6 0 0.857220 5.852483 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251690 5.350571 8.964498 25 6 0 1.295006 5.914467 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203944 9.323246 2.033709 28 6 0 1.350987 9.800105 0.739062 29 6 0 0.394717 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851649 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024545 11.737377 5.970429 33 1 0 0.791163 12.502618 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104584 8.979827 37 1 0 -0.985647 6.851675 10.484773 38 1 0 0.697446 5.832026 11.965097 39 1 0 3.163575 4.934076 8.548900 40 1 0 1.454370 5.936695 7.061480 41 1 0 1.972796 8.705783 2.481430 42 1 0 0.543996 10.955180 -0.885121 43 1 0 -1.529216 11.547651 0.425440 44 1 0 -0.975085 11.056995 4.874438 45 1 0 -0.276058 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495023 3.601593 48 1 0 -1.346511 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414366 3.857453 5.491193 2.828178 0.000000 6 N 5.918664 5.158677 6.044080 3.047587 1.349151 7 N 7.604252 5.267277 5.338011 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022890 8.918357 10.074952 10 C 7.199032 5.799409 5.911988 3.990906 2.080843 11 C 6.558811 3.964821 5.037616 3.754219 1.344717 12 C 4.052409 3.005695 5.794459 2.422956 1.442461 13 C 4.016651 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744833 3.802889 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302494 9.520255 4.940033 5.875123 18 C 2.541726 6.310523 8.754309 4.025744 5.293926 19 C 8.184067 11.505281 12.133925 7.885542 9.078216 20 C 3.979944 7.583907 9.423986 4.683237 5.988819 21 C 4.700435 8.667908 10.762680 5.995797 6.960613 22 C 6.075047 9.888373 11.539436 6.874201 7.863138 23 C 6.759568 10.151874 11.111766 6.676144 7.916703 24 C 6.290301 9.249894 9.820766 5.529115 7.077627 25 C 4.973003 7.936144 8.906643 4.399955 6.066398 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626400 2.351194 2.647351 3.572526 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946637 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994057 6.873603 6.522681 4.708324 3.122848 33 H 6.728617 3.344502 4.855360 4.247163 2.133505 34 H 4.076664 4.769138 5.747012 0.978883 3.237586 35 H 2.859032 2.265174 6.244495 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793492 37 H 4.426877 8.677921 11.294882 6.499520 7.203624 38 H 6.776610 10.749751 12.580004 7.892967 8.702677 39 H 7.115644 9.692811 9.657538 5.724749 7.417927 40 H 4.911214 7.321512 7.914559 3.567127 5.593960 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108308 2.313099 6.128542 3.364951 2.072361 45 H 3.472942 3.844876 6.735545 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144471 47 H 3.518553 4.379206 6.626854 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390493 0.000000 9 N 9.083025 11.161474 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849482 0.000000 11 C 2.203381 1.322076 5.622090 11.240238 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711098 6.398087 1.304306 8.879927 5.968651 17 C 5.997145 8.001867 2.305017 7.760174 7.317607 18 C 5.207992 7.321521 1.376173 6.856095 6.512306 19 C 8.153601 10.291439 6.471179 1.163359 9.006904 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462757 8.719630 3.724413 4.831542 7.648997 22 C 7.175667 9.430199 4.867730 3.509057 8.251542 23 C 7.107254 9.311225 5.075044 2.592278 8.082060 24 C 6.308712 8.458322 4.238823 3.509268 7.277867 25 C 5.492549 7.666703 2.858268 4.832167 6.595813 26 C 3.956526 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257636 5.156894 11.401961 4.591663 28 C 5.348999 4.780766 6.511810 12.710869 5.401278 29 C 6.049624 5.253062 7.185872 13.809296 6.093126 30 C 5.821921 5.226249 6.663021 13.695084 6.053935 31 C 4.845263 4.734381 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550279 1.081672 33 H 3.230915 2.150446 6.104126 12.182900 3.146765 34 H 3.244096 4.993190 1.871396 8.084035 4.359057 35 H 5.084490 6.084802 3.317761 10.924846 6.118859 36 H 6.861128 8.893532 3.349020 7.722133 8.170942 37 H 6.824868 9.042643 4.066019 5.637492 8.040838 38 H 7.996021 10.236483 5.828108 3.490162 9.043067 39 H 6.581240 8.608239 4.881062 3.490926 7.422788 40 H 5.110967 7.163614 2.511485 5.648211 6.181737 41 H 4.071545 4.329649 4.902120 10.586248 4.387271 42 H 6.986710 5.958501 8.262183 14.807140 6.900444 43 H 6.627054 5.915870 7.425731 14.613901 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959013 9.579966 6.576259 47 H 6.617915 7.836974 3.472764 10.541401 7.685211 48 H 6.028815 6.809966 4.157434 11.270752 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732665 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281998 8.883465 8.850534 8.888886 9.227827 20 C 7.321857 5.299508 5.225500 4.916065 5.463556 21 C 8.296081 6.323461 6.462049 6.129623 6.763635 22 C 9.167536 7.399497 7.522735 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299194 6.772821 6.532831 6.569519 6.830928 25 C 7.332769 5.582689 5.284210 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697608 29 C 4.493841 5.048851 4.347037 5.135732 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118737 3.625005 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081207 5.685943 5.840074 4.953262 5.697628 37 H 8.535386 6.468695 6.753623 6.299212 7.052408 38 H 9.998898 8.254135 8.482637 8.257795 8.857622 39 H 8.556063 7.242476 6.880332 7.045018 7.164369 40 H 6.799390 5.117490 4.578748 4.582176 4.735838 41 H 3.864719 3.802704 2.723001 3.875160 3.838157 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862894 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715528 10.201820 6.704984 27 C 4.868740 7.214201 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750645 8.692783 29 C 6.577140 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928175 7.032809 8.803438 7.107658 33 H 5.676759 7.563830 7.156549 11.194109 8.009237 34 H 2.412190 4.131127 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824475 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646335 6.839396 42 H 7.644927 10.048592 9.603846 13.824027 10.567394 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079774 4.953016 9.799768 6.063343 45 H 2.559328 3.872745 3.486411 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532625 4.420900 9.432836 5.596719 48 H 3.435155 5.726816 5.396808 10.189070 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999526 8.949004 7.849216 6.649386 27 C 8.626738 9.520293 9.268236 8.057031 6.988829 28 C 10.013035 10.904584 10.627078 9.395074 8.353980 29 C 10.780087 11.772774 11.621964 10.443727 9.319234 30 C 10.267460 11.363522 11.376711 10.291145 9.073512 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867488 8.299754 8.023395 7.273153 6.785165 33 H 9.013156 9.971214 10.031265 9.140896 8.092055 34 H 5.029533 5.920313 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261549 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173966 8.951187 8.567422 7.305163 6.340690 42 H 11.858646 12.838868 12.658545 11.460491 10.359560 43 H 11.003389 12.152332 12.248317 11.207790 9.956584 44 H 7.008901 8.164282 8.484997 7.726832 6.498060 45 H 5.334532 6.432036 6.740162 6.042636 4.862028 46 H 6.414540 7.393459 7.255443 6.088994 4.861681 47 H 6.811016 7.960331 8.092215 7.109944 5.798127 48 H 7.817978 8.910326 8.888742 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411246 6.186125 6.971245 7.045935 33 H 3.029890 3.510053 3.877441 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102054 36 H 7.271800 8.289872 9.586884 10.019058 9.199671 37 H 8.272322 9.073227 10.446625 11.099609 10.462022 38 H 9.975144 10.539337 11.924623 12.764100 12.310555 39 H 8.075053 8.096461 9.378554 10.519677 10.509929 40 H 5.840164 6.067118 7.410100 8.421890 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908331 4.960763 4.031273 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002379 5.433433 48 H 2.665080 3.207651 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733379 8.487905 5.171036 5.219397 37 H 9.082579 8.327749 9.187022 5.558398 6.815495 38 H 10.966880 9.048691 10.807328 6.942565 8.936773 39 H 9.374143 7.326301 9.422409 4.961481 8.060638 40 H 7.073692 6.437709 7.516865 2.702928 5.604247 41 H 3.371253 5.057010 4.095714 3.176298 4.531471 42 H 3.392062 7.728171 4.621492 6.934236 6.071579 43 H 2.137780 7.850297 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096522 4.613902 3.792833 2.552915 3.055818 46 H 4.260038 7.310676 6.159208 2.615241 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079504 7.764836 5.621637 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731758 9.991243 7.242784 5.377125 42 H 11.087191 12.184131 13.834680 11.494200 9.442587 43 H 9.715103 11.114757 13.068668 11.478339 9.188125 44 H 5.965654 7.011468 8.965217 8.253503 6.074774 45 H 4.771477 5.428495 7.244066 6.627509 4.575438 46 H 5.813914 6.860717 8.424548 6.308429 3.967546 47 H 5.432660 7.011770 8.900368 7.515206 5.116874 48 H 6.732061 8.111575 9.907311 8.017846 5.634452 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510142 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925606 6.014276 4.911068 4.845063 48 H 3.563137 5.188303 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574201535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030128583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000009 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3594 3347. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2195 1111. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000246 -0.000002994 -0.000001910 2 9 -0.000000541 -0.000001590 -0.000000925 3 9 0.000002071 0.000002614 0.000001315 4 8 0.000000606 0.000000738 0.000000450 5 7 -0.000001941 0.000000578 0.000000854 6 7 -0.000002424 0.000001559 0.000001298 7 7 -0.000002796 0.000002287 0.000001902 8 7 0.000000443 -0.000000873 -0.000000628 9 7 0.000000138 0.000002007 0.000001254 10 6 -0.000002704 0.000002193 0.000001883 11 6 -0.000002402 0.000001069 0.000001099 12 6 -0.000001388 -0.000000264 0.000000066 13 6 0.000000074 -0.000000198 -0.000000112 14 6 0.000000755 -0.000001286 -0.000000975 15 6 0.000002295 -0.000001214 -0.000001187 16 6 0.000000431 -0.000001609 -0.000001056 17 6 -0.000000318 -0.000002575 -0.000001490 18 6 0.000000042 -0.000001368 -0.000000972 19 6 0.000000164 0.000001380 0.000000937 20 6 0.000000023 -0.000000667 -0.000000466 21 6 -0.000000678 -0.000001067 -0.000000501 22 6 -0.000000791 -0.000000306 -0.000000075 23 6 0.000000113 0.000000722 0.000000381 24 6 0.000000820 0.000001117 0.000000508 25 6 0.000000761 0.000000445 0.000000136 26 6 0.000000525 0.000000156 -0.000000004 27 6 0.000001092 0.000001253 0.000000648 28 6 0.000001570 0.000001549 0.000000656 29 6 0.000001080 0.000000843 0.000000364 30 6 0.000000393 -0.000000225 -0.000000204 31 6 0.000000246 -0.000000579 -0.000000408 32 1 -0.000003000 0.000003063 0.000002480 33 1 -0.000002301 0.000000681 0.000000817 34 1 0.000000528 0.000000512 0.000000109 35 1 0.000000369 -0.000002008 -0.000001318 36 1 -0.000000734 -0.000003130 -0.000001872 37 1 -0.000001292 -0.000001884 -0.000000957 38 1 -0.000001225 -0.000000668 -0.000000193 39 1 0.000001398 0.000001952 0.000000996 40 1 0.000001346 0.000000712 0.000000242 41 1 0.000001464 0.000001831 0.000000909 42 1 0.000001369 0.000001120 0.000000458 43 1 0.000000161 -0.000000837 -0.000000563 44 1 -0.000001818 -0.000001039 -0.000000289 45 1 -0.000001710 -0.000000657 -0.000000137 46 1 0.000002706 -0.000000437 -0.000000751 47 1 0.000002734 -0.000001928 -0.000001704 48 1 0.000002594 -0.000000978 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000028 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 1.27D-11 DEPred=-4.76D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.35511160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.715244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984555 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475790 0.054676 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160496 5.095213 6 7 0 2.109124 10.876168 5.923586 7 7 0 2.699903 12.491238 4.453088 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814897 4.263607 11.912354 10 6 0 3.051024 11.701016 5.500406 11 6 0 1.453073 12.115825 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099896 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296831 8.062143 18 6 0 -0.888186 7.035689 7.764749 19 6 0 3.015963 4.735903 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417054 10.052481 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251701 5.350594 8.964500 25 6 0 1.295016 5.914487 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033704 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128557 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024543 11.737362 5.970464 33 1 0 0.791196 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242407 8.956951 4.125579 36 1 0 -2.739530 7.104576 8.979822 37 1 0 -0.985661 6.851649 10.484769 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163594 4.934113 8.548903 40 1 0 1.454387 5.936726 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543986 10.955174 -0.885127 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498538 6.482911 3.651310 47 1 0 -2.273884 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621835 4.241511 4.796114 0.000000 5 N 5.414370 3.857459 5.491202 2.828172 0.000000 6 N 5.918658 5.158683 6.044109 3.047591 1.349150 7 N 7.604256 5.267291 5.338025 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022893 8.918358 10.074938 10 C 7.199028 5.799420 5.912018 3.990902 2.080843 11 C 6.558819 3.964833 5.037614 3.754203 1.344717 12 C 4.052415 3.005695 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302498 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133927 7.885543 9.078202 20 C 3.979944 7.583908 9.423986 4.683237 5.988810 21 C 4.700435 8.667914 10.762685 5.995803 6.960615 22 C 6.075046 9.888377 11.539441 6.874206 7.863136 23 C 6.759568 10.151874 11.111767 6.676145 7.916689 24 C 6.290302 9.249890 9.820762 5.529110 7.077603 25 C 4.973005 7.936140 8.906638 4.399949 6.066375 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423560 3.626400 2.351194 2.647352 3.572532 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848567 3.620325 2.355970 4.946637 5.045413 30 C 6.926740 2.346904 3.614158 4.797022 4.627959 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994049 6.873615 6.522722 4.708324 3.122848 33 H 6.728631 3.344516 4.855338 4.247142 2.133505 34 H 4.076664 4.769138 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214659 10.599991 6.001381 6.793493 37 H 4.426876 8.677931 11.294892 6.499530 7.203636 38 H 6.776609 10.749757 12.580013 7.892974 8.702682 39 H 7.115645 9.692804 9.657529 5.724740 7.417895 40 H 4.911216 7.321504 7.914547 3.567113 5.593926 41 H 6.561618 4.514828 2.592975 2.248644 3.694517 42 H 8.887388 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767060 5.364680 44 H 4.108321 2.313098 6.128542 3.364951 2.072362 45 H 3.472944 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538139 2.604294 5.144469 47 H 3.518546 4.379209 6.626848 3.933374 5.938469 48 H 4.646104 3.475038 4.927578 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390480 0.000000 9 N 9.083004 11.161441 7.616853 0.000000 10 C 1.321603 1.358164 5.710043 9.849448 0.000000 11 C 2.203381 1.322076 5.622080 11.240215 2.086644 12 C 2.430592 3.595027 3.343741 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327122 6.707392 16 C 4.711091 6.398082 1.304306 8.879927 5.968643 17 C 5.997134 8.001864 2.305017 7.760174 7.317597 18 C 5.207978 7.321510 1.376173 6.856096 6.512290 19 C 8.153579 10.291408 6.471179 1.163359 9.006871 20 C 5.575663 7.805377 2.454857 5.389449 6.798390 21 C 6.462748 8.719624 3.724415 4.831541 7.648985 22 C 7.175656 9.430187 4.867731 3.509057 8.251525 23 C 7.107233 9.311197 5.075045 2.592278 8.082029 24 C 6.308680 8.458280 4.238822 3.509268 7.277824 25 C 5.492518 7.666665 2.858267 4.832168 6.595773 26 C 3.956541 4.229989 4.394267 11.252934 4.540621 27 C 4.285105 4.257643 5.156892 11.401963 4.591684 28 C 5.349025 4.780781 6.511809 12.710871 5.401306 29 C 6.049648 5.253084 7.185871 13.809298 6.093155 30 C 5.821940 5.226270 6.663021 13.695085 6.053959 31 C 4.845277 4.734396 5.331328 12.482713 5.328045 32 H 2.100639 2.150681 6.335893 9.550237 1.081672 33 H 3.230915 2.150446 6.104118 12.182881 3.146765 34 H 3.244091 4.993174 1.871395 8.084037 4.359046 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861117 8.893530 3.349020 7.722134 8.170932 37 H 6.824869 9.042650 4.066021 5.637492 8.040838 38 H 7.996016 10.236479 5.828110 3.490161 9.043057 39 H 6.581202 8.608185 4.881061 3.490927 7.422735 40 H 5.110927 7.163565 2.511483 5.648211 6.181687 41 H 4.071568 4.329649 4.902118 10.586250 4.387288 42 H 6.986736 5.958525 8.262182 14.807142 6.900475 43 H 6.627071 5.915894 7.425731 14.613902 6.837943 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134520 3.762864 46 H 5.591408 6.853675 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472765 10.541406 7.685211 48 H 6.028823 6.809968 4.157436 11.270757 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732670 4.781259 3.914684 4.691801 18 C 6.620000 4.331809 4.226515 3.661933 4.345186 19 C 10.281977 8.883463 8.850535 8.888888 9.227831 20 C 7.321846 5.299508 5.225500 4.916065 5.463558 21 C 8.296082 6.323469 6.462055 6.129625 6.763635 22 C 9.167532 7.399503 7.522740 7.323847 7.871839 23 C 9.170475 7.597956 7.554992 7.514545 7.902724 24 C 8.299163 6.772812 6.532826 6.569519 6.830934 25 C 7.332740 5.582679 5.284205 5.209738 5.523345 26 C 3.187050 2.502835 1.520207 2.534758 3.001354 27 C 3.557961 3.558817 2.529397 3.631767 3.688094 28 C 4.185643 4.691622 3.804264 4.784177 4.697604 29 C 4.493849 5.048854 4.347037 5.135731 5.138071 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092113 2.557070 3.118738 3.625005 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365930 2.663780 1.921353 2.471825 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685948 5.840076 4.953261 5.697625 37 H 8.535400 6.468711 6.753633 6.299215 7.052406 38 H 9.998901 8.254146 8.482645 8.257798 8.857622 39 H 8.556020 7.242461 6.880324 7.045017 7.164376 40 H 6.799349 5.117472 4.578737 4.582175 4.735846 41 H 3.864709 3.802706 2.723001 3.875157 3.838153 42 H 5.317830 6.094004 5.431359 6.189482 6.109390 43 H 4.862909 5.049458 4.694525 5.099561 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875036 11.750646 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201988 7.933822 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713077 32 H 6.759463 7.928159 7.032788 8.803396 7.107630 33 H 5.676760 7.563839 7.156548 11.194092 8.009230 34 H 2.412189 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048593 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359003 5.079784 4.953022 9.799768 6.063347 45 H 2.559325 3.872748 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517692 5.050028 47 H 2.702896 4.532620 4.420899 9.432840 5.596720 48 H 3.435155 5.726814 5.396809 10.189075 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057027 6.988824 28 C 10.013041 10.904589 10.627079 9.395070 8.353975 29 C 10.780092 11.772779 11.621965 10.443722 9.319230 30 C 10.267466 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034650 10.110673 9.076478 7.823895 32 H 7.867469 8.299730 8.023356 7.273102 6.785119 33 H 9.013162 9.971214 10.031250 9.140868 8.092029 34 H 5.029539 5.920318 5.767781 4.661050 3.470596 35 H 6.797984 8.064120 8.383643 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951193 8.567423 7.305158 6.340684 42 H 11.858651 12.838873 12.658546 11.460487 10.359555 43 H 11.003394 12.152337 12.248318 11.207786 9.956580 44 H 7.008912 8.164291 8.484998 7.726826 6.498054 45 H 5.334542 6.432043 6.740162 6.042628 4.862019 46 H 6.414540 7.393461 7.255447 6.089001 4.861688 47 H 6.811012 7.960330 8.092219 7.109952 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411272 6.186160 6.971280 7.045963 33 H 3.029878 3.510032 3.877422 3.859452 3.416731 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062402 4.102054 36 H 7.271801 8.289872 9.586884 10.019058 9.199673 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975151 10.539345 11.924631 12.764108 12.310563 39 H 8.075045 8.096453 9.378546 10.519668 10.509922 40 H 5.840154 6.067107 7.410090 8.421880 8.264977 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908331 4.960762 4.031272 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207648 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986964 4.937418 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829451 8.733363 8.487917 5.171037 5.219397 37 H 9.082589 8.327742 9.187041 5.558407 6.815497 38 H 10.966887 9.048673 10.807336 6.942572 8.936775 39 H 9.374136 7.326239 9.422369 4.961474 8.060636 40 H 7.073683 6.437655 7.516826 2.702915 5.604246 41 H 3.371253 5.057034 4.095688 3.176298 4.531469 42 H 3.392062 7.728210 4.621485 6.934235 6.071578 43 H 2.137780 7.850324 3.939598 6.552772 4.572900 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613897 3.792836 2.552914 3.055814 46 H 4.260037 7.310676 6.159195 2.615243 3.063802 47 H 4.433247 8.530170 6.745737 3.861946 2.517265 48 H 3.079504 7.764845 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242775 5.377112 42 H 11.087191 12.184141 13.834688 11.494192 9.442577 43 H 9.715105 11.114767 13.068675 11.478332 9.188117 44 H 5.965665 7.011488 8.965230 8.253491 6.074761 45 H 4.771481 5.428512 7.244077 6.627496 4.575421 46 H 5.813910 6.860715 8.424549 6.308439 3.967556 47 H 5.432654 7.011762 8.900364 7.515217 5.116887 48 H 6.732058 8.111574 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092632 4.758722 4.400693 47 H 4.916954 6.925602 6.014275 4.911073 4.845060 48 H 3.563133 5.188299 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573731280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029658558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000009 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 867. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1278 220. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000189 -0.000003033 -0.000001841 2 9 -0.000000485 -0.000001620 -0.000000939 3 9 0.000002154 0.000002612 0.000001268 4 8 0.000000639 0.000000756 0.000000294 5 7 -0.000002160 0.000000707 0.000000836 6 7 -0.000002137 0.000001343 0.000001244 7 7 -0.000002741 0.000002039 0.000001902 8 7 0.000000408 -0.000000882 -0.000000684 9 7 0.000000132 0.000001997 0.000001241 10 6 -0.000002739 0.000002465 0.000001931 11 6 -0.000002393 0.000001180 0.000001190 12 6 -0.000001449 -0.000000437 -0.000000026 13 6 0.000000178 -0.000000132 -0.000000151 14 6 0.000000758 -0.000001320 -0.000000943 15 6 0.000002298 -0.000001098 -0.000001084 16 6 0.000000353 -0.000001664 -0.000001127 17 6 -0.000000432 -0.000002506 -0.000001595 18 6 -0.000000004 -0.000001382 -0.000000823 19 6 0.000000026 0.000001494 0.000000806 20 6 0.000000044 -0.000000668 -0.000000381 21 6 -0.000000701 -0.000001017 -0.000000561 22 6 -0.000000507 -0.000000431 -0.000000159 23 6 0.000000068 0.000000712 0.000000500 24 6 0.000000787 0.000001096 0.000000661 25 6 0.000000805 0.000000384 0.000000126 26 6 0.000000474 0.000000177 0.000000047 27 6 0.000001243 0.000001241 0.000000538 28 6 0.000001369 0.000001579 0.000000814 29 6 0.000001141 0.000000847 0.000000318 30 6 0.000000498 -0.000000252 -0.000000246 31 6 0.000000081 -0.000000528 -0.000000364 32 1 -0.000003027 0.000003055 0.000002452 33 1 -0.000002333 0.000000710 0.000000826 34 1 0.000000583 0.000000396 0.000000269 35 1 0.000000336 -0.000001980 -0.000001338 36 1 -0.000000656 -0.000003139 -0.000001870 37 1 -0.000001293 -0.000001844 -0.000000965 38 1 -0.000001224 -0.000000637 -0.000000216 39 1 0.000001356 0.000001938 0.000000998 40 1 0.000001318 0.000000712 0.000000198 41 1 0.000001449 0.000001836 0.000000915 42 1 0.000001355 0.000001119 0.000000488 43 1 0.000000140 -0.000000840 -0.000000554 44 1 -0.000001854 -0.000001018 -0.000000372 45 1 -0.000001711 -0.000000593 -0.000000071 46 1 0.000002718 -0.000000443 -0.000000755 47 1 0.000002725 -0.000001955 -0.000001717 48 1 0.000002600 -0.000000974 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000034 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 8.64D-12 DEPred=-4.72D-12 R=-1.83D+00 Trust test=-1.83D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.43249403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 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0.00000 3.13993 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01630 0.00000 0.00000 0.00000 0.00000 0.01630 D89 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D90 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D91 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D95 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13272 D99 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D100 0.00495 0.00000 0.00000 -0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.725765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706577 2 9 0 -2.013902 10.796819 2.824169 3 9 0 2.464227 9.475804 0.054688 4 8 0 1.049264 8.394189 4.507855 5 7 0 1.082880 11.160502 5.095208 6 7 0 2.109131 10.876171 5.923563 7 7 0 2.699877 12.491263 4.453075 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814891 4.263592 11.912351 10 6 0 3.051019 11.701032 5.500379 11 6 0 1.453046 12.115845 4.224254 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376695 7.099891 3.447590 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201390 7.296838 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015957 4.735890 11.210894 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417073 10.052485 22 6 0 0.857223 5.852489 10.892014 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251686 5.350563 8.964497 25 6 0 1.295002 5.914459 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203946 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739064 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748826 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024544 11.737379 5.970422 33 1 0 0.791154 12.502623 3.462588 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956945 4.125577 36 1 0 -2.739526 7.104588 8.979828 37 1 0 -0.985640 6.851688 10.484774 38 1 0 0.697452 5.832037 11.965098 39 1 0 3.163568 4.934062 8.548899 40 1 0 1.454364 5.936682 7.061478 41 1 0 1.972799 8.705786 2.481432 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529215 11.547650 0.425440 44 1 0 -0.975086 11.056992 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498532 6.482907 3.651313 47 1 0 -2.273878 6.495021 3.601592 48 1 0 -1.346509 7.412869 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414364 3.857452 5.491190 2.828180 0.000000 6 N 5.918664 5.158676 6.044072 3.047586 1.349151 7 N 7.604250 5.267275 5.338008 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352102 9 N 9.344814 12.619546 13.022888 8.918357 10.074954 10 C 7.199031 5.799407 5.911979 3.990906 2.080843 11 C 6.558807 3.964819 5.037616 3.754223 1.344717 12 C 4.052407 3.005696 5.794458 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744835 3.802889 5.648843 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293926 19 C 8.184067 11.505281 12.133924 7.885541 9.078218 20 C 3.979944 7.583907 9.423986 4.683236 5.988820 21 C 4.700435 8.667906 10.762677 5.995794 6.960608 22 C 6.075047 9.888371 11.539433 6.874198 7.863135 23 C 6.759568 10.151873 11.111765 6.676143 7.916704 24 C 6.290301 9.249895 9.820768 5.529117 7.077634 25 C 4.973003 7.936146 8.906645 4.399957 6.066405 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626400 2.351194 2.647351 3.572524 28 C 7.602524 4.082106 1.346418 4.033786 4.571493 29 C 7.848567 3.620325 2.355970 4.946636 5.045399 30 C 6.926738 2.346904 3.614158 4.797021 4.627947 31 C 5.594078 1.355625 4.073139 3.684588 3.621762 32 H 7.994057 6.873601 6.522669 4.708324 3.122848 33 H 6.728612 3.344501 4.855366 4.247168 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793490 37 H 4.426877 8.677917 11.294878 6.499516 7.203615 38 H 6.776610 10.749748 12.580000 7.892963 8.702671 39 H 7.115643 9.692814 9.657542 5.724753 7.417938 40 H 4.911213 7.321515 7.914564 3.567133 5.593972 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368713 2.559799 4.514153 5.767060 5.364667 44 H 4.108304 2.313100 6.128541 3.364951 2.072361 45 H 3.472940 3.844877 6.735543 2.717477 2.046572 46 H 4.221832 4.646542 5.538149 2.604292 5.144472 47 H 3.518556 4.379205 6.626857 3.933374 5.938470 48 H 4.646109 3.475035 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390496 0.000000 9 N 9.083029 11.161479 7.616852 0.000000 10 C 1.321603 1.358164 5.710062 9.849488 0.000000 11 C 2.203381 1.322076 5.622092 11.240241 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268306 4.342522 2.936185 9.932445 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327116 6.707390 16 C 4.711099 6.398088 1.304306 8.879926 5.968652 17 C 5.997146 8.001866 2.305017 7.760174 7.317607 18 C 5.207993 7.321523 1.376173 6.856095 6.512308 19 C 8.153604 10.291444 6.471178 1.163359 9.006909 20 C 5.575683 7.805398 2.454857 5.389448 6.798416 21 C 6.462754 8.719627 3.724413 4.831541 7.648994 22 C 7.175665 9.430197 4.867730 3.509057 8.251541 23 C 7.107257 9.311230 5.075044 2.592278 8.082065 24 C 6.308720 8.458333 4.238823 3.509268 7.277878 25 C 5.492558 7.666714 2.858268 4.832167 6.595824 26 C 3.956522 4.229981 4.394268 11.252932 4.540604 27 C 4.285076 4.257635 5.156894 11.401960 4.591658 28 C 5.348992 4.780763 6.511810 12.710867 5.401271 29 C 6.049618 5.253058 7.185872 13.809295 6.093119 30 C 5.821917 5.226245 6.663021 13.695083 6.053930 31 C 4.845259 4.734378 5.331327 12.482711 5.328025 32 H 2.100639 2.150680 6.335915 9.550286 1.081672 33 H 3.230915 2.150446 6.104128 12.182903 3.146765 34 H 3.244096 4.993194 1.871396 8.084034 4.359059 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893529 3.349020 7.722133 8.170941 37 H 6.824861 9.042634 4.066018 5.637493 8.040830 38 H 7.996016 10.236478 5.828107 3.490162 9.043062 39 H 6.581253 8.608256 4.881062 3.490926 7.422804 40 H 5.110981 7.163631 2.511486 5.648211 6.181753 41 H 4.071538 4.329649 4.902120 10.586247 4.387265 42 H 6.986704 5.958496 8.262183 14.807139 6.900436 43 H 6.627050 5.915866 7.425731 14.613901 6.837914 44 H 3.262783 3.967371 4.052493 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591403 6.853684 2.959012 9.579964 6.576259 47 H 6.617914 7.836975 3.472763 10.541400 7.685211 48 H 6.028813 6.809966 4.157434 11.270750 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413983 2.953171 2.505721 1.501887 2.481021 17 C 7.162901 4.732662 4.781256 3.914684 4.691805 18 C 6.620006 4.331806 4.226513 3.661932 4.345186 19 C 10.282002 8.883465 8.850533 8.888886 9.227826 20 C 7.321858 5.299507 5.225499 4.916064 5.463556 21 C 8.296076 6.323456 6.462046 6.129622 6.763636 22 C 9.167533 7.399493 7.522732 7.323844 7.871838 23 C 9.170496 7.597957 7.554991 7.514543 7.902719 24 C 8.299203 6.772825 6.532832 6.569519 6.830926 25 C 7.332777 5.582693 5.284213 5.209738 5.523338 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697610 29 C 4.493840 5.048851 4.347037 5.135733 5.138076 30 C 4.199793 4.366736 3.844403 4.425716 4.666134 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552772 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365949 2.663783 1.921354 2.471826 3.048570 35 H 4.862586 2.744967 2.170136 1.093037 2.158187 36 H 8.081203 5.685939 5.840073 4.953262 5.697630 37 H 8.535376 6.468687 6.753618 6.299210 7.052410 38 H 9.998891 8.254129 8.482633 8.257794 8.857622 39 H 8.556076 7.242482 6.880336 7.045018 7.164366 40 H 6.799404 5.117498 4.578753 4.582177 4.735835 41 H 3.864722 3.802703 2.723000 3.875161 3.838159 42 H 5.317819 6.094001 5.431359 6.189485 6.109395 43 H 4.862891 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988898 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808930 9.494789 30 C 5.864821 8.201986 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759475 7.928176 7.032811 8.803445 7.107663 33 H 5.676759 7.563826 7.156548 11.194112 8.009237 34 H 2.412190 4.131127 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631245 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358995 5.079770 4.953014 9.799767 6.063342 45 H 2.559328 3.872742 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517685 5.050025 47 H 2.702897 4.532628 4.420900 9.432835 5.596719 48 H 3.435155 5.726818 5.396809 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849217 6.649388 27 C 8.626735 9.520290 9.268235 8.057033 6.988831 28 C 10.013032 10.904581 10.627077 9.395076 8.353982 29 C 10.780084 11.772771 11.621963 10.443728 9.319236 30 C 10.267457 11.363520 11.376711 10.291147 9.073514 31 C 8.911920 10.034643 10.110671 9.076483 7.823901 32 H 7.867487 8.299754 8.023401 7.273165 6.785176 33 H 9.013151 9.971210 10.031267 9.140904 8.092063 34 H 5.029531 5.920311 5.767779 4.661056 3.470603 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173963 8.951184 8.567421 7.305164 6.340693 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152329 12.248316 11.207792 9.956585 44 H 7.008895 8.164278 8.484997 7.726835 6.498063 45 H 5.334527 6.432031 6.740161 6.042639 4.862032 46 H 6.414540 7.393459 7.255441 6.088992 4.861678 47 H 6.811018 7.960333 8.092215 7.109941 5.798124 48 H 7.817979 8.910326 8.888741 7.764261 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506526 5.411238 6.186115 6.971236 7.045929 33 H 3.029895 3.510059 3.877446 3.859464 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289872 9.586883 10.019057 9.199671 37 H 8.272318 9.073222 10.446620 11.099604 10.462017 38 H 9.975140 10.539333 11.924618 12.764096 12.310552 39 H 8.075056 8.096465 9.378558 10.519680 10.509933 40 H 5.840169 6.067123 7.410105 8.421895 8.264990 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960762 4.031273 45 H 3.453177 4.465032 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785994 5.491128 5.257614 47 H 4.009170 4.748934 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362674 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986975 4.937441 0.000000 35 H 2.822265 7.099924 4.713159 3.478065 0.000000 36 H 7.829448 8.733380 8.487899 5.171035 5.219397 37 H 9.082574 8.327743 9.187011 5.558394 6.815493 38 H 10.966876 9.048687 10.807321 6.942562 8.936772 39 H 9.374147 7.326319 9.422422 4.961484 8.060639 40 H 7.073696 6.437726 7.516878 2.702934 5.604248 41 H 3.371253 5.057002 4.095721 3.176298 4.531471 42 H 3.392062 7.728161 4.621495 6.934236 6.071580 43 H 2.137780 7.850291 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055819 46 H 4.260038 7.310674 6.159212 2.615240 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764833 5.621641 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991239 7.242788 5.377130 42 H 11.087191 12.184126 13.834676 11.494204 9.442591 43 H 9.715102 11.114753 13.068664 11.478342 9.188129 44 H 5.965650 7.011460 8.965211 8.253508 6.074780 45 H 4.771474 5.428486 7.244059 6.627515 4.575446 46 H 5.813915 6.860718 8.424549 6.308426 3.967542 47 H 5.432663 7.011774 8.900370 7.515202 5.116868 48 H 6.732063 8.111576 9.907311 8.017844 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957389 4.510143 0.000000 45 H 4.539567 7.164287 6.067819 1.773145 0.000000 46 H 3.523817 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925608 6.014276 4.911067 4.845064 48 H 3.563139 5.188305 4.585999 4.420073 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574994121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030921104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000014 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3532 3320. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000224 -0.000002995 -0.000001903 2 9 -0.000000561 -0.000001582 -0.000000907 3 9 0.000002045 0.000002618 0.000001335 4 8 0.000000618 0.000000722 0.000000474 5 7 -0.000001908 0.000000620 0.000000804 6 7 -0.000002419 0.000001521 0.000001413 7 7 -0.000002899 0.000002244 0.000001964 8 7 0.000000531 -0.000000901 -0.000000611 9 7 0.000000179 0.000001985 0.000001291 10 6 -0.000002664 0.000002223 0.000001791 11 6 -0.000002365 0.000001127 0.000001009 12 6 -0.000001412 -0.000000249 0.000000072 13 6 0.000000054 -0.000000245 -0.000000093 14 6 0.000000777 -0.000001282 -0.000000991 15 6 0.000002289 -0.000001236 -0.000001209 16 6 0.000000352 -0.000001558 -0.000001084 17 6 -0.000000284 -0.000002580 -0.000001502 18 6 -0.000000007 -0.000001379 -0.000000897 19 6 0.000000073 0.000001427 0.000000861 20 6 0.000000021 -0.000000661 -0.000000490 21 6 -0.000000672 -0.000001075 -0.000000478 22 6 -0.000000814 -0.000000290 -0.000000081 23 6 0.000000183 0.000000686 0.000000411 24 6 0.000000829 0.000001109 0.000000533 25 6 0.000000753 0.000000455 0.000000132 26 6 0.000000546 0.000000148 -0.000000017 27 6 0.000001094 0.000001255 0.000000637 28 6 0.000001585 0.000001556 0.000000626 29 6 0.000001091 0.000000827 0.000000387 30 6 0.000000389 -0.000000220 -0.000000215 31 6 0.000000250 -0.000000576 -0.000000431 32 1 -0.000003013 0.000003047 0.000002491 33 1 -0.000002285 0.000000662 0.000000848 34 1 0.000000502 0.000000539 0.000000081 35 1 0.000000374 -0.000002004 -0.000001315 36 1 -0.000000738 -0.000003124 -0.000001891 37 1 -0.000001287 -0.000001886 -0.000000960 38 1 -0.000001230 -0.000000663 -0.000000199 39 1 0.000001394 0.000001952 0.000000983 40 1 0.000001347 0.000000706 0.000000237 41 1 0.000001462 0.000001833 0.000000909 42 1 0.000001369 0.000001120 0.000000458 43 1 0.000000162 -0.000000835 -0.000000562 44 1 -0.000001816 -0.000001037 -0.000000276 45 1 -0.000001709 -0.000000678 -0.000000123 46 1 0.000002711 -0.000000436 -0.000000746 47 1 0.000002737 -0.000001918 -0.000001699 48 1 0.000002594 -0.000000974 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000031 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -8.87D-11 DEPred=-8.73D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.54790152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 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0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.949870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475794 0.054679 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095212 6 7 0 2.109125 10.876170 5.923581 7 7 0 2.699896 12.491245 4.453086 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263602 11.912353 10 6 0 3.051022 11.701021 5.500400 11 6 0 1.453066 12.115830 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083993 9.167701 4.205085 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376698 7.099894 3.447590 16 6 0 -1.519711 7.874381 5.800286 17 6 0 -2.201391 7.296834 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735898 11.210894 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089883 6.417060 10.052482 22 6 0 0.857217 5.852478 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251696 5.350584 8.964499 25 6 0 1.295012 5.914478 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203939 9.323245 2.033705 28 6 0 1.350980 9.800101 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926075 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024542 11.737368 5.970455 33 1 0 0.791185 12.502605 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956949 4.125578 36 1 0 -2.739528 7.104581 8.979824 37 1 0 -0.985654 6.851661 10.484770 38 1 0 0.697440 5.832015 11.965095 39 1 0 3.163586 4.934097 8.548902 40 1 0 1.454380 5.936712 7.061481 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543989 10.955176 -0.885126 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498535 6.482910 3.651312 47 1 0 -2.273881 6.495025 3.601592 48 1 0 -1.346514 7.412872 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414367 3.857457 5.491200 2.828174 0.000000 6 N 5.918658 5.158681 6.044101 3.047590 1.349150 7 N 7.604253 5.267287 5.338022 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352094 9 N 9.344814 12.619546 13.022892 8.918358 10.074942 10 C 7.199027 5.799417 5.912010 3.990903 2.080843 11 C 6.558814 3.964830 5.037615 3.754208 1.344717 12 C 4.052412 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744831 3.802891 5.648837 2.946973 5.025208 16 C 1.735255 4.200259 7.172740 2.922365 4.250789 17 C 1.714922 6.302496 9.520254 4.940033 5.875121 18 C 2.541726 6.310524 8.754308 4.025744 5.293921 19 C 8.184067 11.505281 12.133927 7.885543 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667911 10.762683 5.995800 6.960612 22 C 6.075046 9.888375 11.539439 6.874204 7.863135 23 C 6.759568 10.151874 11.111767 6.676145 7.916694 24 C 6.290302 9.249892 9.820765 5.529113 7.077612 25 C 4.973004 7.936142 8.906640 4.399952 6.066384 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572530 28 C 7.602523 4.082106 1.346418 4.033787 4.571502 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627957 31 C 5.594080 1.355625 4.073139 3.684588 3.621770 32 H 7.994049 6.873611 6.522710 4.708324 3.122847 33 H 6.728625 3.344512 4.855345 4.247148 2.133505 34 H 4.076663 4.769138 5.747012 0.978883 3.237579 35 H 2.859032 2.265176 6.244494 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793491 37 H 4.426876 8.677926 11.294888 6.499526 7.203629 38 H 6.776609 10.749754 12.580009 7.892971 8.702678 39 H 7.115645 9.692807 9.657534 5.724744 7.417908 40 H 4.911215 7.321508 7.914553 3.567120 5.593940 41 H 6.561618 4.514828 2.592975 2.248644 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368714 2.559799 4.514153 5.767060 5.364677 44 H 4.108315 2.313099 6.128543 3.364951 2.072361 45 H 3.472942 3.844874 6.735548 2.717477 2.046572 46 H 4.221829 4.646544 5.538142 2.604293 5.144470 47 H 3.518550 4.379208 6.626850 3.933374 5.938469 48 H 4.646106 3.475038 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083011 11.161451 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849459 0.000000 11 C 2.203381 1.322076 5.622083 11.240223 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327120 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997136 8.001863 2.305017 7.760174 7.317598 18 C 5.207981 7.321512 1.376173 6.856096 6.512294 19 C 8.153586 10.291417 6.471179 1.163359 9.006881 20 C 5.575668 7.805382 2.454857 5.389448 6.798396 21 C 6.462748 8.719623 3.724414 4.831541 7.648986 22 C 7.175657 9.430189 4.867731 3.509057 8.251528 23 C 7.107240 9.311205 5.075045 2.592278 8.082038 24 C 6.308692 8.458295 4.238823 3.509268 7.277840 25 C 5.492530 7.666679 2.858267 4.832168 6.595788 26 C 3.956536 4.229988 4.394267 11.252933 4.540617 27 C 4.285099 4.257642 5.156893 11.401963 4.591678 28 C 5.349018 4.780778 6.511809 12.710871 5.401298 29 C 6.049641 5.253078 7.185872 13.809298 6.093147 30 C 5.821935 5.226265 6.663021 13.695085 6.053952 31 C 4.845273 4.734392 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335899 9.550250 1.081672 33 H 3.230915 2.150446 6.104121 12.182887 3.146765 34 H 3.244093 4.993180 1.871395 8.084037 4.359049 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861118 8.893528 3.349020 7.722134 8.170932 37 H 6.824864 9.042644 4.066020 5.637492 8.040833 38 H 7.996014 10.236477 5.828109 3.490161 9.043056 39 H 6.581218 8.608206 4.881061 3.490927 7.422756 40 H 5.110944 7.163584 2.511484 5.648211 6.181707 41 H 4.071561 4.329650 4.902118 10.586250 4.387283 42 H 6.986729 5.958519 8.262182 14.807142 6.900467 43 H 6.627067 5.915888 7.425731 14.613902 6.837936 44 H 3.262781 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745721 9.134520 3.762864 46 H 5.591407 6.853678 2.959015 9.579969 6.576259 47 H 6.617916 7.836974 3.472765 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162904 4.732667 4.781258 3.914684 4.691803 18 C 6.620001 4.331808 4.226514 3.661933 4.345186 19 C 10.281984 8.883463 8.850535 8.888887 9.227829 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296079 6.323465 6.462052 6.129624 6.763635 22 C 9.167531 7.399500 7.522737 7.323846 7.871839 23 C 9.170481 7.597957 7.554992 7.514544 7.902722 24 C 8.299174 6.772816 6.532829 6.569519 6.830931 25 C 7.332751 5.582683 5.284208 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185643 4.691622 3.804264 4.784177 4.697605 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366738 3.844403 4.425715 4.666133 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663780 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081208 5.685945 5.840075 4.953262 5.697626 37 H 8.535392 6.468704 6.753628 6.299214 7.052407 38 H 9.998897 8.254141 8.482641 8.257797 8.857622 39 H 8.556037 7.242468 6.880328 7.045017 7.164373 40 H 6.799365 5.117480 4.578742 4.582175 4.735842 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189483 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181691 2.753363 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750646 8.692783 29 C 6.577139 8.977076 8.523888 12.808932 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514052 6.830261 6.574603 11.406287 7.713077 32 H 6.759465 7.928161 7.032793 8.803409 7.107638 33 H 5.676760 7.563835 7.156547 11.194097 8.009232 34 H 2.412189 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767013 4.026899 2.681409 4.593269 2.153017 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826088 44 H 3.359000 5.079779 4.953020 9.799768 6.063345 45 H 2.559326 3.872745 3.486411 8.044742 4.415803 46 H 2.756281 4.797669 4.168665 8.517689 5.050027 47 H 2.702897 4.532623 4.420899 9.432838 5.596719 48 H 3.435155 5.726815 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967892 8.999529 8.949005 7.849214 6.649384 27 C 8.626742 9.520296 9.268237 8.057030 6.988826 28 C 10.013038 10.904587 10.627079 9.395072 8.353978 29 C 10.780090 11.772777 11.621964 10.443725 9.319232 30 C 10.267463 11.363525 11.376712 10.291143 9.073510 31 C 8.911926 10.034648 10.110673 9.076480 7.823897 32 H 7.867472 8.299735 8.023368 7.273120 6.785135 33 H 9.013158 9.971213 10.031255 9.140878 8.092039 34 H 5.029536 5.920316 5.767781 4.661053 3.470598 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951190 8.567423 7.305161 6.340687 42 H 11.858649 12.838871 12.658546 11.460489 10.359557 43 H 11.003392 12.152335 12.248318 11.207788 9.956582 44 H 7.008907 8.164287 8.484998 7.726829 6.498057 45 H 5.334537 6.432039 6.740162 6.042632 4.862023 46 H 6.414540 7.393460 7.255445 6.088998 4.861684 47 H 6.811014 7.960330 8.092217 7.109948 5.798131 48 H 7.817979 8.910327 8.888744 7.764266 6.488124 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506543 5.411265 6.186150 6.971270 7.045956 33 H 3.029882 3.510038 3.877428 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062402 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199672 37 H 8.272328 9.073233 10.446630 11.099614 10.462027 38 H 9.975148 10.539342 11.924628 12.764105 12.310560 39 H 8.075049 8.096457 9.378550 10.519673 10.509926 40 H 5.840159 6.067112 7.410095 8.421885 8.264981 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685454 4.785989 5.491124 5.257612 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207649 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829449 8.733365 8.487912 5.171036 5.219397 37 H 9.082584 8.327739 9.187032 5.558403 6.815496 38 H 10.966884 9.048674 10.807331 6.942569 8.936774 39 H 9.374140 7.326263 9.422384 4.961478 8.060637 40 H 7.073687 6.437677 7.516841 2.702922 5.604247 41 H 3.371253 5.057028 4.095696 3.176298 4.531469 42 H 3.392062 7.728199 4.621487 6.934235 6.071578 43 H 2.137780 7.850317 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055815 46 H 4.260038 7.310676 6.159199 2.615241 3.063802 47 H 4.433247 8.530170 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963953 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731764 9.991248 7.242780 5.377118 42 H 11.087191 12.184136 13.834685 11.494197 9.442582 43 H 9.715104 11.114762 13.068672 11.478335 9.188121 44 H 5.965660 7.011479 8.965224 8.253497 6.074767 45 H 4.771478 5.428504 7.244072 6.627502 4.575429 46 H 5.813912 6.860716 8.424548 6.308434 3.967551 47 H 5.432657 7.011766 8.900365 7.515212 5.116881 48 H 6.732060 8.111575 9.907312 8.017850 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523811 6.455020 6.092633 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911072 4.845061 48 H 3.563134 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574005654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029932870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3513 3333. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000190 -0.000003033 -0.000001839 2 9 -0.000000483 -0.000001618 -0.000000940 3 9 0.000002150 0.000002609 0.000001271 4 8 0.000000659 0.000000765 0.000000301 5 7 -0.000002198 0.000000790 0.000000740 6 7 -0.000002065 0.000001316 0.000001329 7 7 -0.000002855 0.000002033 0.000001841 8 7 0.000000429 -0.000000896 -0.000000662 9 7 0.000000091 0.000002021 0.000001204 10 6 -0.000002743 0.000002438 0.000001961 11 6 -0.000002317 0.000001201 0.000001180 12 6 -0.000001471 -0.000000470 -0.000000031 13 6 0.000000156 -0.000000140 -0.000000146 14 6 0.000000769 -0.000001305 -0.000000949 15 6 0.000002294 -0.000001112 -0.000001089 16 6 0.000000316 -0.000001657 -0.000001133 17 6 -0.000000389 -0.000002516 -0.000001615 18 6 -0.000000008 -0.000001391 -0.000000783 19 6 0.000000254 0.000001358 0.000001008 20 6 0.000000037 -0.000000658 -0.000000405 21 6 -0.000000700 -0.000001018 -0.000000607 22 6 -0.000000648 -0.000000362 -0.000000115 23 6 -0.000000012 0.000000761 0.000000429 24 6 0.000000794 0.000001108 0.000000509 25 6 0.000000755 0.000000413 0.000000132 26 6 0.000000481 0.000000176 0.000000049 27 6 0.000001254 0.000001236 0.000000533 28 6 0.000001358 0.000001590 0.000000802 29 6 0.000001151 0.000000836 0.000000323 30 6 0.000000502 -0.000000252 -0.000000252 31 6 0.000000066 -0.000000512 -0.000000364 32 1 -0.000003016 0.000003056 0.000002461 33 1 -0.000002310 0.000000690 0.000000857 34 1 0.000000578 0.000000398 0.000000269 35 1 0.000000336 -0.000001978 -0.000001334 36 1 -0.000000663 -0.000003134 -0.000001874 37 1 -0.000001285 -0.000001856 -0.000000959 38 1 -0.000001212 -0.000000651 -0.000000193 39 1 0.000001387 0.000001929 0.000001005 40 1 0.000001330 0.000000709 0.000000212 41 1 0.000001448 0.000001835 0.000000918 42 1 0.000001353 0.000001118 0.000000492 43 1 0.000000140 -0.000000840 -0.000000553 44 1 -0.000001857 -0.000001012 -0.000000369 45 1 -0.000001707 -0.000000605 -0.000000065 46 1 0.000002718 -0.000000442 -0.000000754 47 1 0.000002724 -0.000001953 -0.000001715 48 1 0.000002599 -0.000000973 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000030 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 5.14D-11 DEPred=-4.95D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.52940948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 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0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.115535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013901 10.796819 2.824169 3 9 0 2.464228 9.475805 0.054688 4 8 0 1.049265 8.394189 4.507856 5 7 0 1.082879 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923562 7 7 0 2.699875 12.491265 4.453074 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263589 11.912351 10 6 0 3.051018 11.701034 5.500377 11 6 0 1.453044 12.115846 4.224253 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201390 7.296839 8.062147 18 6 0 -0.888186 7.035688 7.764752 19 6 0 3.015957 4.735888 11.210894 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417074 10.052485 22 6 0 0.857223 5.852489 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251684 5.350561 8.964497 25 6 0 1.295001 5.914457 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739064 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024544 11.737382 5.970421 33 1 0 0.791152 12.502624 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104589 8.979829 37 1 0 -0.985639 6.851690 10.484774 38 1 0 0.697453 5.832038 11.965098 39 1 0 3.163566 4.934058 8.548898 40 1 0 1.454362 5.936679 7.061478 41 1 0 1.972799 8.705786 2.481432 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529215 11.547650 0.425440 44 1 0 -0.975087 11.056992 4.874439 45 1 0 -0.276058 10.079112 6.177955 46 1 0 -0.498531 6.482906 3.651314 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346508 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414363 3.857451 5.491190 2.828180 0.000000 6 N 5.918664 5.158675 6.044071 3.047586 1.349151 7 N 7.604249 5.267273 5.338008 4.417414 2.190420 8 N 2.553787 5.229362 7.394256 2.726773 4.352103 9 N 9.344814 12.619546 13.022889 8.918357 10.074957 10 C 7.199031 5.799406 5.911979 3.990907 2.080843 11 C 6.558806 3.964818 5.037616 3.754223 1.344717 12 C 4.052405 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802889 5.648843 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754309 4.025744 5.293927 19 C 8.184067 11.505281 12.133925 7.885542 9.078220 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667906 10.762677 5.995794 6.960609 22 C 6.075047 9.888371 11.539433 6.874198 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916706 24 C 6.290301 9.249896 9.820769 5.529118 7.077636 25 C 4.973003 7.936146 8.906646 4.399958 6.066407 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045399 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994057 6.873600 6.522669 4.708324 3.122848 33 H 6.728610 3.344499 4.855367 4.247169 2.133505 34 H 4.076663 4.769139 5.747012 0.978883 3.237588 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426877 8.677916 11.294877 6.499515 7.203615 38 H 6.776610 10.749747 12.580000 7.892963 8.702671 39 H 7.115643 9.692815 9.657543 5.724754 7.417941 40 H 4.911213 7.321516 7.914565 3.567134 5.593975 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108302 2.313100 6.128542 3.364951 2.072361 45 H 3.472939 3.844878 6.735543 2.717476 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927586 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083032 11.161484 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849492 0.000000 11 C 2.203381 1.322076 5.622093 11.240244 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327116 6.707391 16 C 4.711100 6.398088 1.304306 8.879927 5.968652 17 C 5.997146 8.001866 2.305017 7.760174 7.317608 18 C 5.207995 7.321523 1.376173 6.856095 6.512309 19 C 8.153607 10.291448 6.471178 1.163359 9.006913 20 C 5.575685 7.805400 2.454857 5.389448 6.798418 21 C 6.462755 8.719628 3.724413 4.831542 7.648996 22 C 7.175666 9.430199 4.867730 3.509058 8.251543 23 C 7.107260 9.311233 5.075044 2.592278 8.082068 24 C 6.308724 8.458337 4.238823 3.509268 7.277883 25 C 5.492561 7.666717 2.858268 4.832168 6.595828 26 C 3.956521 4.229981 4.394268 11.252932 4.540604 27 C 4.285076 4.257635 5.156894 11.401961 4.591657 28 C 5.348991 4.780762 6.511810 12.710868 5.401270 29 C 6.049617 5.253057 7.185873 13.809296 6.093118 30 C 5.821916 5.226243 6.663021 13.695084 6.053928 31 C 4.845259 4.734377 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335917 9.550292 1.081672 33 H 3.230915 2.150446 6.104128 12.182906 3.146765 34 H 3.244097 4.993195 1.871397 8.084035 4.359060 35 H 5.084491 6.084801 3.317761 10.924846 6.118858 36 H 6.861128 8.893529 3.349020 7.722133 8.170941 37 H 6.824861 9.042634 4.066018 5.637493 8.040831 38 H 7.996017 10.236479 5.828107 3.490162 9.043064 39 H 6.581257 8.608261 4.881062 3.490926 7.422810 40 H 5.110985 7.163635 2.511486 5.648211 6.181758 41 H 4.071538 4.329649 4.902120 10.586248 4.387265 42 H 6.986703 5.958494 8.262183 14.807140 6.900435 43 H 6.627049 5.915864 7.425731 14.613902 6.837913 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591404 6.853684 2.959012 9.579964 6.576260 47 H 6.617915 7.836975 3.472763 10.541399 7.685212 48 H 6.028813 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781256 3.914684 4.691806 18 C 6.620007 4.331806 4.226513 3.661932 4.345186 19 C 10.282005 8.883465 8.850534 8.888886 9.227825 20 C 7.321859 5.299508 5.225499 4.916064 5.463555 21 C 8.296077 6.323455 6.462046 6.129622 6.763636 22 C 9.167534 7.399493 7.522732 7.323844 7.871838 23 C 9.170499 7.597958 7.554991 7.514543 7.902719 24 C 8.299206 6.772826 6.532833 6.569519 6.830925 25 C 7.332780 5.582694 5.284213 5.209738 5.523337 26 C 3.187052 2.502833 1.520207 2.534758 3.001356 27 C 3.557967 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697610 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821453 34 H 4.365950 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535376 6.468686 6.753617 6.299210 7.052410 38 H 9.998892 8.254129 8.482633 8.257794 8.857622 39 H 8.556080 7.242484 6.880337 7.045018 7.164365 40 H 6.799408 5.117500 4.578754 4.582177 4.735834 41 H 3.864722 3.802703 2.723001 3.875160 3.838159 42 H 5.317818 6.094001 5.431359 6.189485 6.109396 43 H 4.862890 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692783 29 C 6.577141 8.977075 8.523888 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759475 7.928176 7.032813 8.803450 7.107665 33 H 5.676759 7.563825 7.156548 11.194114 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839396 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510145 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079768 4.953013 9.799767 6.063341 45 H 2.559328 3.872741 3.486410 8.044742 4.415802 46 H 2.756281 4.797672 4.168665 8.517684 5.050025 47 H 2.702897 4.532628 4.420900 9.432834 5.596719 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520290 9.268235 8.057034 6.988832 28 C 10.013032 10.904581 10.627078 9.395076 8.353983 29 C 10.780084 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073515 31 C 8.911920 10.034643 10.110672 9.076484 7.823902 32 H 7.867489 8.299757 8.023405 7.273171 6.785181 33 H 9.013151 9.971211 10.031269 9.140907 8.092065 34 H 5.029530 5.920311 5.767780 4.661056 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173963 8.951184 8.567421 7.305165 6.340693 42 H 11.858643 12.838865 12.658544 11.460494 10.359562 43 H 11.003386 12.152329 12.248317 11.207792 9.956586 44 H 7.008894 8.164277 8.484997 7.726835 6.498063 45 H 5.334526 6.432031 6.740161 6.042640 4.862033 46 H 6.414540 7.393459 7.255440 6.088990 4.861677 47 H 6.811018 7.960332 8.092214 7.109940 5.798123 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411238 6.186114 6.971235 7.045928 33 H 3.029894 3.510059 3.877446 3.859463 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272317 9.073222 10.446620 11.099603 10.462016 38 H 9.975139 10.539333 11.924618 12.764096 12.310551 39 H 8.075057 8.096466 9.378559 10.519681 10.509934 40 H 5.840170 6.067124 7.410106 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748934 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937441 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733381 8.487898 5.171035 5.219397 37 H 9.082574 8.327743 9.187010 5.558394 6.815493 38 H 10.966876 9.048689 10.807321 6.942562 8.936772 39 H 9.374148 7.326326 9.422425 4.961485 8.060639 40 H 7.073697 6.437732 7.516881 2.702936 5.604248 41 H 3.371253 5.057002 4.095721 3.176298 4.531471 42 H 3.392062 7.728159 4.621494 6.934236 6.071579 43 H 2.137780 7.850289 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055820 46 H 4.260038 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991239 7.242789 5.377132 42 H 11.087191 12.184126 13.834675 11.494205 9.442592 43 H 9.715102 11.114752 13.068664 11.478343 9.188129 44 H 5.965648 7.011457 8.965209 8.253509 6.074781 45 H 4.771473 5.428485 7.244058 6.627516 4.575447 46 H 5.813915 6.860718 8.424548 6.308424 3.967540 47 H 5.432664 7.011774 8.900370 7.515200 5.116867 48 H 6.732063 8.111576 9.907311 8.017843 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539567 7.164287 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092635 4.758718 4.400694 47 H 4.916960 6.925608 6.014277 4.911067 4.845064 48 H 3.563138 5.188305 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574609834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030536809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3517 3387. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2428 95. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 -0.000003000 -0.000001910 2 9 -0.000000532 -0.000001589 -0.000000918 3 9 0.000002067 0.000002611 0.000001317 4 8 0.000000618 0.000000729 0.000000447 5 7 -0.000001933 0.000000703 0.000000740 6 7 -0.000002343 0.000001518 0.000001408 7 7 -0.000002946 0.000002270 0.000001840 8 7 0.000000494 -0.000000882 -0.000000628 9 7 0.000000193 0.000001974 0.000001303 10 6 -0.000002708 0.000002147 0.000001930 11 6 -0.000002362 0.000001096 0.000001060 12 6 -0.000001411 -0.000000281 0.000000062 13 6 0.000000065 -0.000000213 -0.000000108 14 6 0.000000774 -0.000001279 -0.000000979 15 6 0.000002292 -0.000001218 -0.000001194 16 6 0.000000360 -0.000001581 -0.000001079 17 6 -0.000000306 -0.000002571 -0.000001514 18 6 0.000000010 -0.000001381 -0.000000906 19 6 -0.000000088 0.000001528 0.000000716 20 6 0.000000025 -0.000000660 -0.000000489 21 6 -0.000000651 -0.000001090 -0.000000455 22 6 -0.000000662 -0.000000366 -0.000000124 23 6 0.000000193 0.000000677 0.000000454 24 6 0.000000812 0.000001107 0.000000667 25 6 0.000000796 0.000000430 0.000000154 26 6 0.000000534 0.000000153 -0.000000014 27 6 0.000001099 0.000001252 0.000000639 28 6 0.000001556 0.000001554 0.000000657 29 6 0.000001098 0.000000832 0.000000366 30 6 0.000000395 -0.000000222 -0.000000211 31 6 0.000000226 -0.000000579 -0.000000399 32 1 -0.000002992 0.000003063 0.000002492 33 1 -0.000002271 0.000000659 0.000000854 34 1 0.000000516 0.000000517 0.000000107 35 1 0.000000374 -0.000002005 -0.000001318 36 1 -0.000000738 -0.000003130 -0.000001873 37 1 -0.000001308 -0.000001884 -0.000000959 38 1 -0.000001241 -0.000000665 -0.000000227 39 1 0.000001374 0.000001973 0.000000986 40 1 0.000001346 0.000000718 0.000000225 41 1 0.000001458 0.000001834 0.000000908 42 1 0.000001366 0.000001119 0.000000459 43 1 0.000000158 -0.000000834 -0.000000562 44 1 -0.000001818 -0.000001033 -0.000000285 45 1 -0.000001706 -0.000000663 -0.000000125 46 1 0.000002709 -0.000000437 -0.000000749 47 1 0.000002734 -0.000001926 -0.000001702 48 1 0.000002594 -0.000000976 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000035 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 2.68D-11 DEPred=-5.12D-12 R=-5.24D+00 Trust test=-5.24D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.54429762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.925507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706575 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475789 0.054675 4 8 0 1.049263 8.394193 4.507853 5 7 0 1.082887 11.160498 5.095212 6 7 0 2.109124 10.876171 5.923585 7 7 0 2.699901 12.491241 4.453086 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814895 4.263603 11.912353 10 6 0 3.051023 11.701020 5.500404 11 6 0 1.453071 12.115827 4.224251 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387621 8.322164 4.372804 15 6 0 -1.376699 7.099895 3.447590 16 6 0 -1.519711 7.874382 5.800287 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735899 11.210895 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089886 6.417054 10.052482 22 6 0 0.857214 5.852472 10.892011 23 6 0 2.034409 5.315565 10.349295 24 6 0 2.251700 5.350592 8.964500 25 6 0 1.295015 5.914485 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926074 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737368 5.970462 33 1 0 0.791193 12.502600 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125579 36 1 0 -2.739529 7.104579 8.979823 37 1 0 -0.985660 6.851650 10.484770 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163592 4.934109 8.548903 40 1 0 1.454386 5.936723 7.061482 41 1 0 1.972790 8.705779 2.481423 42 1 0 0.543986 10.955173 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975081 11.057001 4.874436 45 1 0 -0.276061 10.079116 6.177952 46 1 0 -0.498536 6.482911 3.651312 47 1 0 -2.273882 6.495026 3.601594 48 1 0 -1.346515 7.412873 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241511 4.796115 0.000000 5 N 5.414368 3.857457 5.491202 2.828173 0.000000 6 N 5.918658 5.158682 6.044109 3.047592 1.349151 7 N 7.604254 5.267289 5.338026 4.417398 2.190419 8 N 2.553787 5.229362 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022894 8.918359 10.074941 10 C 7.199028 5.799418 5.912018 3.990903 2.080843 11 C 6.558817 3.964831 5.037615 3.754204 1.344717 12 C 4.052413 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648834 2.946974 5.025208 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541726 6.310524 8.754308 4.025745 5.293922 19 C 8.184067 11.505281 12.133928 7.885543 9.078206 20 C 3.979944 7.583909 9.423987 4.683237 5.988812 21 C 4.700435 8.667914 10.762686 5.995803 6.960616 22 C 6.075046 9.888377 11.539442 6.874206 7.863139 23 C 6.759568 10.151874 11.111768 6.676145 7.916693 24 C 6.290302 9.249891 9.820763 5.529111 7.077607 25 C 4.973004 7.936141 8.906638 4.399949 6.066378 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045412 30 C 6.926739 2.346904 3.614158 4.797022 4.627958 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994049 6.873613 6.522721 4.708325 3.122847 33 H 6.728629 3.344513 4.855339 4.247143 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237578 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677931 11.294892 6.499530 7.203637 38 H 6.776609 10.749757 12.580013 7.892974 8.702684 39 H 7.115645 9.692805 9.657530 5.724741 7.417899 40 H 4.911216 7.321505 7.914548 3.567114 5.593930 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008080 43 H 7.368714 2.559799 4.514153 5.767061 5.364678 44 H 4.108318 2.313098 6.128544 3.364951 2.072362 45 H 3.472943 3.844873 6.735549 2.717477 2.046571 46 H 4.221828 4.646544 5.538139 2.604293 5.144469 47 H 3.518548 4.379209 6.626847 3.933374 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429571 6.390482 0.000000 9 N 9.083009 11.161447 7.616853 0.000000 10 C 1.321603 1.358164 5.710046 9.849455 0.000000 11 C 2.203381 1.322076 5.622082 11.240220 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342520 2.936185 9.932447 4.233660 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704540 6.833469 3.156241 10.327120 6.707393 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001864 2.305017 7.760174 7.317598 18 C 5.207980 7.321511 1.376174 6.856096 6.512292 19 C 8.153584 10.291414 6.471179 1.163359 9.006878 20 C 5.575666 7.805380 2.454857 5.389448 6.798394 21 C 6.462751 8.719627 3.724415 4.831541 7.648989 22 C 7.175659 9.430191 4.867731 3.509057 8.251530 23 C 7.107238 9.311202 5.075045 2.592278 8.082035 24 C 6.308686 8.458287 4.238822 3.509268 7.277831 25 C 5.492523 7.666670 2.858267 4.832168 6.595779 26 C 3.956540 4.229988 4.394267 11.252934 4.540621 27 C 4.285105 4.257644 5.156892 11.401964 4.591684 28 C 5.349025 4.780781 6.511809 12.710872 5.401305 29 C 6.049647 5.253082 7.185871 13.809298 6.093153 30 C 5.821939 5.226268 6.663021 13.695086 6.053957 31 C 4.845276 4.734394 5.331328 12.482713 5.328043 32 H 2.100639 2.150681 6.335896 9.550245 1.081672 33 H 3.230915 2.150446 6.104119 12.182885 3.146765 34 H 3.244093 4.993176 1.871395 8.084037 4.359048 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861118 8.893530 3.349020 7.722134 8.170932 37 H 6.824871 9.042652 4.066021 5.637492 8.040840 38 H 7.996019 10.236482 5.828110 3.490161 9.043061 39 H 6.581208 8.608192 4.881061 3.490927 7.422743 40 H 5.110933 7.163570 2.511483 5.648211 6.181694 41 H 4.071568 4.329650 4.902118 10.586251 4.387289 42 H 6.986735 5.958524 8.262182 14.807143 6.900474 43 H 6.627070 5.915892 7.425732 14.613903 6.837941 44 H 3.262780 3.967375 4.052495 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591409 6.853676 2.959015 9.579970 6.576259 47 H 6.617916 7.836973 3.472765 10.541403 7.685211 48 H 6.028823 6.809968 4.157436 11.270755 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732669 4.781259 3.914684 4.691802 18 C 6.620002 4.331809 4.226515 3.661933 4.345186 19 C 10.281982 8.883464 8.850535 8.888887 9.227829 20 C 7.321848 5.299509 5.225501 4.916065 5.463557 21 C 8.296084 6.323470 6.462055 6.129625 6.763635 22 C 9.167535 7.399504 7.522740 7.323847 7.871838 23 C 9.170479 7.597957 7.554993 7.514545 7.902723 24 C 8.299167 6.772813 6.532827 6.569519 6.830932 25 C 7.332744 5.582680 5.284206 5.209737 5.523343 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185643 4.691623 3.804264 4.784176 4.697604 29 C 4.493848 5.048854 4.347037 5.135730 5.138071 30 C 4.199804 4.366738 3.844403 4.425715 4.666132 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596032 7.552776 33 H 1.080664 2.847510 3.526871 4.801229 5.821443 34 H 4.365931 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535401 6.468711 6.753633 6.299215 7.052406 38 H 9.998904 8.254146 8.482645 8.257798 8.857621 39 H 8.556025 7.242463 6.880325 7.045017 7.164374 40 H 6.799353 5.117474 4.578738 4.582174 4.735845 41 H 3.864710 3.802707 2.723001 3.875157 3.838152 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862907 5.049458 4.694525 5.099561 5.379517 44 H 2.727595 1.090503 2.193518 2.810900 4.225621 45 H 3.309840 1.091113 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692784 29 C 6.577139 8.977076 8.523888 12.808933 9.494790 30 C 5.864821 8.201987 7.933822 12.641439 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713078 32 H 6.759464 7.928160 7.032791 8.803405 7.107635 33 H 5.676759 7.563838 7.156548 11.194095 8.009231 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639111 13.541962 9.826088 44 H 3.359001 5.079782 4.953021 9.799768 6.063347 45 H 2.559325 3.872747 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517690 5.050027 47 H 2.702896 4.532621 4.420898 9.432838 5.596719 48 H 3.435155 5.726814 5.396808 10.189073 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849213 6.649382 27 C 8.626744 9.520298 9.268238 8.057028 6.988825 28 C 10.013041 10.904590 10.627080 9.395071 8.353976 29 C 10.780092 11.772780 11.621965 10.443723 9.319230 30 C 10.267466 11.363528 11.376713 10.291142 9.073509 31 C 8.911928 10.034651 10.110673 9.076479 7.823895 32 H 7.867474 8.299736 8.023363 7.273111 6.785126 33 H 9.013163 9.971216 10.031253 9.140872 8.092032 34 H 5.029539 5.920318 5.767782 4.661051 3.470596 35 H 6.797985 8.064121 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567424 7.305159 6.340685 42 H 11.858652 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008912 8.164291 8.484999 7.726827 6.498054 45 H 5.334542 6.432043 6.740162 6.042629 4.862020 46 H 6.414539 7.393460 7.255446 6.088999 4.861686 47 H 6.811012 7.960329 8.092217 7.109950 5.798133 48 H 7.817978 8.910327 8.888744 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411272 6.186159 6.971278 7.045961 33 H 3.029878 3.510033 3.877423 3.859451 3.416729 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975151 10.539346 11.924632 12.764109 12.310563 39 H 8.075046 8.096454 9.378547 10.519670 10.509923 40 H 5.840155 6.067108 7.410091 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960763 4.031274 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257612 47 H 4.009169 4.748928 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362696 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986967 4.937419 0.000000 35 H 2.822265 7.099926 4.713166 3.478063 0.000000 36 H 7.829450 8.733364 8.487916 5.171036 5.219397 37 H 9.082589 8.327745 9.187042 5.558407 6.815498 38 H 10.966888 9.048679 10.807338 6.942572 8.936775 39 H 9.374137 7.326249 9.422373 4.961475 8.060636 40 H 7.073684 6.437662 7.516830 2.702917 5.604246 41 H 3.371253 5.057035 4.095690 3.176298 4.531468 42 H 3.392062 7.728208 4.621484 6.934235 6.071577 43 H 2.137780 7.850322 3.939595 6.552772 4.572899 44 H 2.797608 5.163370 2.683811 3.641946 2.564589 45 H 4.096522 4.613896 3.792837 2.552913 3.055815 46 H 4.260038 7.310678 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745736 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242776 5.377113 42 H 11.087191 12.184141 13.834688 11.494193 9.442578 43 H 9.715104 11.114767 13.068675 11.478333 9.188118 44 H 5.965663 7.011487 8.965230 8.253492 6.074761 45 H 4.771480 5.428512 7.244078 6.627497 4.575422 46 H 5.813911 6.860715 8.424547 6.308436 3.967554 47 H 5.432654 7.011762 8.900363 7.515215 5.116885 48 H 6.732058 8.111574 9.907311 8.017851 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067819 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911072 4.845060 48 H 3.563132 5.188298 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573233574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029160856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3071 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2769 367. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000216 -0.000003029 -0.000001855 2 9 -0.000000455 -0.000001628 -0.000000959 3 9 0.000002179 0.000002605 0.000001247 4 8 0.000000639 0.000000781 0.000000267 5 7 -0.000002196 0.000000761 0.000000781 6 7 -0.000002081 0.000001365 0.000001201 7 7 -0.000002749 0.000002077 0.000001767 8 7 0.000000345 -0.000000870 -0.000000662 9 7 0.000000089 0.000002020 0.000001203 10 6 -0.000002774 0.000002385 0.000002087 11 6 -0.000002409 0.000001131 0.000001273 12 6 -0.000001440 -0.000000476 -0.000000037 13 6 0.000000194 -0.000000088 -0.000000171 14 6 0.000000740 -0.000001317 -0.000000929 15 6 0.000002302 -0.000001081 -0.000001062 16 6 0.000000385 -0.000001705 -0.000001106 17 6 -0.000000424 -0.000002506 -0.000001611 18 6 0.000000057 -0.000001391 -0.000000853 19 6 0.000000233 0.000001378 0.000000984 20 6 0.000000038 -0.000000664 -0.000000373 21 6 -0.000000727 -0.000000999 -0.000000628 22 6 -0.000000583 -0.000000397 -0.000000127 23 6 -0.000000011 0.000000753 0.000000472 24 6 0.000000780 0.000001116 0.000000521 25 6 0.000000770 0.000000399 0.000000117 26 6 0.000000462 0.000000185 0.000000054 27 6 0.000001247 0.000001239 0.000000543 28 6 0.000001343 0.000001575 0.000000853 29 6 0.000001144 0.000000854 0.000000292 30 6 0.000000503 -0.000000254 -0.000000241 31 6 0.000000058 -0.000000526 -0.000000324 32 1 -0.000002999 0.000003075 0.000002449 33 1 -0.000002320 0.000000708 0.000000827 34 1 0.000000606 0.000000367 0.000000303 35 1 0.000000331 -0.000001982 -0.000001339 36 1 -0.000000653 -0.000003144 -0.000001852 37 1 -0.000001291 -0.000001852 -0.000000964 38 1 -0.000001221 -0.000000650 -0.000000193 39 1 0.000001383 0.000001934 0.000001005 40 1 0.000001320 0.000000720 0.000000215 41 1 0.000001447 0.000001836 0.000000915 42 1 0.000001353 0.000001119 0.000000489 43 1 0.000000137 -0.000000839 -0.000000554 44 1 -0.000001860 -0.000001018 -0.000000384 45 1 -0.000001709 -0.000000578 -0.000000077 46 1 0.000002713 -0.000000444 -0.000000759 47 1 0.000002721 -0.000001965 -0.000001721 48 1 0.000002600 -0.000000977 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000032 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -4.77D-11 DEPred=-8.93D-12 R= 5.35D+00 Trust test= 5.35D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.69000013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A59 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10987 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D11 3.13983 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.274736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464224 9.475801 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923567 7 7 0 2.699881 12.491259 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263593 11.912351 10 6 0 3.051020 11.701030 5.500383 11 6 0 1.453051 12.115841 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296837 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089879 6.417068 10.052484 22 6 0 0.857221 5.852484 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251689 5.350569 8.964498 25 6 0 1.295005 5.914465 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323247 2.033709 28 6 0 1.350987 9.800105 0.739062 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737378 5.970429 33 1 0 0.791162 12.502618 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956946 4.125578 36 1 0 -2.739527 7.104586 8.979827 37 1 0 -0.985645 6.851678 10.484773 38 1 0 0.697448 5.832029 11.965097 39 1 0 3.163573 4.934072 8.548900 40 1 0 1.454369 5.936691 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 -0.975085 11.056994 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495022 3.601592 48 1 0 -1.346510 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414365 3.857453 5.491192 2.828178 0.000000 6 N 5.918663 5.158677 6.044080 3.047587 1.349151 7 N 7.604251 5.267277 5.338011 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074953 10 C 7.199031 5.799408 5.911987 3.990906 2.080843 11 C 6.558809 3.964821 5.037616 3.754219 1.344717 12 C 4.052408 3.005695 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744834 3.802890 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302494 9.520255 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505281 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667908 10.762679 5.995796 6.960611 22 C 6.075047 9.888372 11.539435 6.874200 7.863137 23 C 6.759568 10.151874 11.111766 6.676144 7.916703 24 C 6.290301 9.249894 9.820767 5.529116 7.077629 25 C 4.973003 7.936145 8.906643 4.399955 6.066400 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626400 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946637 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994056 6.873603 6.522680 4.708324 3.122848 33 H 6.728615 3.344502 4.855361 4.247163 2.133505 34 H 4.076664 4.769139 5.747012 0.978883 3.237586 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001379 6.793491 37 H 4.426877 8.677920 11.294881 6.499519 7.203622 38 H 6.776610 10.749750 12.580003 7.892966 8.702675 39 H 7.115644 9.692812 9.657539 5.724750 7.417930 40 H 4.911214 7.321513 7.914560 3.567129 5.593963 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108307 2.313099 6.128542 3.364951 2.072361 45 H 3.472941 3.844876 6.735544 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144472 47 H 3.518554 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083026 11.161475 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849483 0.000000 11 C 2.203381 1.322076 5.622091 11.240238 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833471 3.156239 10.327117 6.707391 16 C 4.711098 6.398087 1.304306 8.879927 5.968651 17 C 5.997144 8.001866 2.305017 7.760174 7.317606 18 C 5.207992 7.321521 1.376173 6.856095 6.512306 19 C 8.153601 10.291440 6.471179 1.163359 9.006905 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462755 8.719629 3.724413 4.831542 7.648995 22 C 7.175666 9.430198 4.867730 3.509057 8.251541 23 C 7.107255 9.311226 5.075044 2.592278 8.082060 24 C 6.308714 8.458324 4.238823 3.509268 7.277869 25 C 5.492551 7.666705 2.858268 4.832167 6.595816 26 C 3.956526 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257636 5.156893 11.401961 4.591663 28 C 5.348999 4.780766 6.511810 12.710868 5.401278 29 C 6.049623 5.253062 7.185872 13.809296 6.093126 30 C 5.821921 5.226249 6.663021 13.695084 6.053935 31 C 4.845263 4.734381 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550280 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924845 6.118859 36 H 6.861127 8.893530 3.349020 7.722133 8.170940 37 H 6.824865 9.042640 4.066019 5.637492 8.040835 38 H 7.996019 10.236481 5.828108 3.490162 9.043065 39 H 6.581244 8.608243 4.881062 3.490926 7.422792 40 H 5.110971 7.163618 2.511485 5.648211 6.181741 41 H 4.071544 4.329649 4.902119 10.586248 4.387270 42 H 6.986710 5.958500 8.262183 14.807140 6.900443 43 H 6.627054 5.915870 7.425731 14.613901 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959013 9.579966 6.576259 47 H 6.617915 7.836975 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732664 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225499 4.916065 5.463556 21 C 8.296079 6.323460 6.462048 6.129623 6.763635 22 C 9.167535 7.399496 7.522734 7.323845 7.871838 23 C 9.170494 7.597958 7.554991 7.514543 7.902720 24 C 8.299196 6.772822 6.532831 6.569519 6.830927 25 C 7.332771 5.582690 5.284211 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081205 5.685941 5.840074 4.953262 5.697629 37 H 8.535383 6.468693 6.753621 6.299212 7.052409 38 H 9.998896 8.254134 8.482636 8.257795 8.857622 39 H 8.556066 7.242478 6.880333 7.045018 7.164368 40 H 6.799393 5.117492 4.578749 4.582176 4.735837 41 H 3.864719 3.802704 2.723001 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692783 29 C 6.577140 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830259 6.574603 11.406287 7.713077 32 H 6.759473 7.928174 7.032809 8.803439 7.107659 33 H 5.676759 7.563829 7.156548 11.194110 8.009236 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026898 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839396 42 H 7.644927 10.048592 9.603846 13.824027 10.567394 43 H 6.510146 8.765872 8.639109 13.541960 9.826087 44 H 3.358996 5.079772 4.953016 9.799768 6.063343 45 H 2.559328 3.872743 3.486411 8.044742 4.415803 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532626 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189070 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999525 8.949004 7.849216 6.649387 27 C 8.626738 9.520292 9.268236 8.057032 6.988830 28 C 10.013034 10.904583 10.627078 9.395074 8.353980 29 C 10.780086 11.772773 11.621963 10.443727 9.319235 30 C 10.267459 11.363522 11.376711 10.291145 9.073513 31 C 8.911922 10.034645 10.110672 9.076482 7.823900 32 H 7.867487 8.299753 8.023395 7.273155 6.785167 33 H 9.013154 9.971213 10.031265 9.140898 8.092056 34 H 5.029533 5.920312 5.767780 4.661055 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151325 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305163 6.340691 42 H 11.858645 12.838867 12.658545 11.460492 10.359560 43 H 11.003388 12.152331 12.248317 11.207790 9.956584 44 H 7.008899 8.164281 8.484997 7.726833 6.498060 45 H 5.334531 6.432034 6.740162 6.042637 4.862029 46 H 6.414540 7.393459 7.255442 6.088993 4.861680 47 H 6.811016 7.960331 8.092215 7.109943 5.798126 48 H 7.817978 8.910326 8.888741 7.764262 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411245 6.186124 6.971244 7.045935 33 H 3.029891 3.510053 3.877441 3.859460 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289872 9.586883 10.019057 9.199671 37 H 8.272321 9.073226 10.446624 11.099608 10.462021 38 H 9.975143 10.539336 11.924622 12.764099 12.310554 39 H 8.075053 8.096462 9.378555 10.519677 10.509930 40 H 5.840165 6.067119 7.410102 8.421891 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785993 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733378 8.487903 5.171035 5.219397 37 H 9.082578 8.327746 9.187019 5.558397 6.815494 38 H 10.966879 9.048689 10.807326 6.942564 8.936773 39 H 9.374144 7.326305 9.422412 4.961482 8.060638 40 H 7.073693 6.437713 7.516867 2.702930 5.604248 41 H 3.371253 5.057009 4.095714 3.176298 4.531471 42 H 3.392062 7.728170 4.621492 6.934235 6.071579 43 H 2.137780 7.850296 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096522 4.613902 3.792833 2.552915 3.055818 46 H 4.260038 7.310676 6.159208 2.615240 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731757 9.991242 7.242785 5.377126 42 H 11.087191 12.184130 13.834679 11.494201 9.442588 43 H 9.715103 11.114756 13.068667 11.478340 9.188126 44 H 5.965652 7.011466 8.965215 8.253504 6.074775 45 H 4.771475 5.428493 7.244064 6.627511 4.575440 46 H 5.813914 6.860717 8.424548 6.308428 3.967544 47 H 5.432661 7.011771 8.900368 7.515204 5.116872 48 H 6.732062 8.111575 9.907311 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773146 0.000000 46 H 3.523815 6.455023 6.092634 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845063 48 H 3.563137 5.188304 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574395979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030323017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000012 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3061 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2239 199. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000250 -0.000002994 -0.000001914 2 9 -0.000000532 -0.000001592 -0.000000922 3 9 0.000002075 0.000002614 0.000001311 4 8 0.000000590 0.000000725 0.000000441 5 7 -0.000001882 0.000000596 0.000000868 6 7 -0.000002444 0.000001561 0.000001283 7 7 -0.000002794 0.000002300 0.000001897 8 7 0.000000439 -0.000000876 -0.000000611 9 7 0.000000139 0.000002006 0.000001257 10 6 -0.000002708 0.000002163 0.000001910 11 6 -0.000002462 0.000001050 0.000001083 12 6 -0.000001381 -0.000000240 0.000000073 13 6 0.000000095 -0.000000199 -0.000000117 14 6 0.000000754 -0.000001295 -0.000000978 15 6 0.000002300 -0.000001201 -0.000001186 16 6 0.000000439 -0.000001602 -0.000001059 17 6 -0.000000323 -0.000002572 -0.000001482 18 6 0.000000054 -0.000001370 -0.000000984 19 6 0.000000158 0.000001384 0.000000928 20 6 0.000000022 -0.000000671 -0.000000453 21 6 -0.000000684 -0.000001060 -0.000000512 22 6 -0.000000783 -0.000000312 -0.000000076 23 6 0.000000115 0.000000719 0.000000390 24 6 0.000000823 0.000001119 0.000000509 25 6 0.000000756 0.000000445 0.000000133 26 6 0.000000523 0.000000156 -0.000000014 27 6 0.000001083 0.000001258 0.000000648 28 6 0.000001571 0.000001539 0.000000673 29 6 0.000001082 0.000000848 0.000000357 30 6 0.000000389 -0.000000222 -0.000000200 31 6 0.000000247 -0.000000596 -0.000000396 32 1 -0.000002999 0.000003065 0.000002480 33 1 -0.000002296 0.000000683 0.000000815 34 1 0.000000525 0.000000512 0.000000106 35 1 0.000000370 -0.000002007 -0.000001322 36 1 -0.000000731 -0.000003134 -0.000001872 37 1 -0.000001291 -0.000001885 -0.000000959 38 1 -0.000001226 -0.000000669 -0.000000192 39 1 0.000001399 0.000001952 0.000000996 40 1 0.000001344 0.000000715 0.000000240 41 1 0.000001461 0.000001834 0.000000905 42 1 0.000001369 0.000001120 0.000000454 43 1 0.000000159 -0.000000835 -0.000000564 44 1 -0.000001816 -0.000001041 -0.000000289 45 1 -0.000001712 -0.000000647 -0.000000137 46 1 0.000002707 -0.000000438 -0.000000751 47 1 0.000002733 -0.000001928 -0.000001704 48 1 0.000002595 -0.000000978 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000030 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 4.55D-13 DEPred=-5.27D-12 R=-8.62D-02 Trust test=-8.62D-02 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.55563544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.125822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984556 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475790 0.054676 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095213 6 7 0 2.109123 10.876169 5.923586 7 7 0 2.699902 12.491239 4.453088 8 7 0 -0.529462 7.361486 6.476717 9 7 0 3.814896 4.263606 11.912353 10 6 0 3.051024 11.701018 5.500406 11 6 0 1.453072 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099895 3.447590 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201391 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417055 10.052481 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251701 5.350593 8.964500 25 6 0 1.295015 5.914486 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737364 5.970464 33 1 0 0.791195 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739529 7.104577 8.979823 37 1 0 -0.985660 6.851650 10.484769 38 1 0 0.697435 5.832005 11.965094 39 1 0 3.163592 4.934111 8.548903 40 1 0 1.454386 5.936724 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857458 5.491203 2.828172 0.000000 6 N 5.918657 5.158683 6.044110 3.047592 1.349150 7 N 7.604255 5.267291 5.338026 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022893 8.918359 10.074939 10 C 7.199027 5.799419 5.912019 3.990902 2.080843 11 C 6.558818 3.964832 5.037615 3.754204 1.344717 12 C 4.052414 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078203 20 C 3.979944 7.583908 9.423986 4.683237 5.988810 21 C 4.700435 8.667913 10.762685 5.995802 6.960614 22 C 6.075046 9.888377 11.539441 6.874206 7.863136 23 C 6.759568 10.151874 11.111767 6.676145 7.916690 24 C 6.290302 9.249890 9.820763 5.529111 7.077605 25 C 4.973005 7.936141 8.906638 4.399949 6.066376 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994048 6.873614 6.522722 4.708324 3.122847 33 H 6.728630 3.344515 4.855339 4.247142 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677930 11.294892 6.499530 7.203636 38 H 6.776609 10.749757 12.580013 7.892974 8.702682 39 H 7.115645 9.692804 9.657530 5.724740 7.417897 40 H 4.911216 7.321505 7.914548 3.567114 5.593928 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767060 5.364680 44 H 4.108319 2.313098 6.128543 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717478 2.046571 46 H 4.221828 4.646544 5.538139 2.604293 5.144469 47 H 3.518547 4.379209 6.626848 3.933374 5.938469 48 H 4.646105 3.475038 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390480 0.000000 9 N 9.083005 11.161443 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849450 0.000000 11 C 2.203381 1.322076 5.622081 11.240217 2.086644 12 C 2.430592 3.595027 3.343742 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711091 6.398082 1.304306 8.879927 5.968643 17 C 5.997134 8.001864 2.305017 7.760174 7.317596 18 C 5.207978 7.321510 1.376173 6.856096 6.512290 19 C 8.153581 10.291409 6.471179 1.163359 9.006873 20 C 5.575664 7.805378 2.454857 5.389449 6.798391 21 C 6.462748 8.719624 3.724415 4.831541 7.648985 22 C 7.175656 9.430188 4.867731 3.509057 8.251526 23 C 7.107234 9.311198 5.075045 2.592278 8.082031 24 C 6.308682 8.458283 4.238822 3.509268 7.277826 25 C 5.492520 7.666667 2.858267 4.832168 6.595776 26 C 3.956541 4.229989 4.394267 11.252934 4.540621 27 C 4.285105 4.257644 5.156892 11.401963 4.591684 28 C 5.349026 4.780782 6.511809 12.710871 5.401306 29 C 6.049648 5.253084 7.185871 13.809298 6.093155 30 C 5.821940 5.226270 6.663021 13.695086 6.053959 31 C 4.845276 4.734396 5.331328 12.482713 5.328045 32 H 2.100639 2.150681 6.335894 9.550239 1.081672 33 H 3.230915 2.150446 6.104119 12.182882 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359046 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861116 8.893529 3.349020 7.722134 8.170931 37 H 6.824868 9.042650 4.066021 5.637492 8.040837 38 H 7.996016 10.236479 5.828110 3.490161 9.043057 39 H 6.581204 8.608188 4.881061 3.490927 7.422738 40 H 5.110930 7.163567 2.511483 5.648211 6.181690 41 H 4.071568 4.329649 4.902118 10.586251 4.387288 42 H 6.986736 5.958525 8.262182 14.807142 6.900475 43 H 6.627071 5.915894 7.425731 14.613903 6.837943 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134520 3.762863 46 H 5.591408 6.853676 2.959016 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732669 4.781259 3.914684 4.691802 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281979 8.883463 8.850535 8.888888 9.227830 20 C 7.321846 5.299509 5.225500 4.916065 5.463557 21 C 8.296082 6.323469 6.462055 6.129625 6.763635 22 C 9.167532 7.399503 7.522740 7.323847 7.871839 23 C 9.170476 7.597957 7.554992 7.514545 7.902723 24 C 8.299165 6.772813 6.532827 6.569519 6.830933 25 C 7.332741 5.582680 5.284206 5.209738 5.523344 26 C 3.187050 2.502835 1.520207 2.534758 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493849 5.048854 4.347037 5.135731 5.138071 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365930 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535399 6.468711 6.753632 6.299215 7.052406 38 H 9.998901 8.254146 8.482644 8.257798 8.857621 39 H 8.556022 7.242462 6.880325 7.045017 7.164375 40 H 6.799351 5.117473 4.578738 4.582175 4.735845 41 H 3.864709 3.802706 2.723001 3.875157 3.838153 42 H 5.317830 6.094004 5.431359 6.189482 6.109390 43 H 4.862909 5.049458 4.694525 5.099561 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875036 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713077 32 H 6.759463 7.928158 7.032788 8.803399 7.107631 33 H 5.676760 7.563838 7.156548 11.194093 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359002 5.079783 4.953022 9.799768 6.063347 45 H 2.559325 3.872747 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050028 47 H 2.702896 4.532621 4.420899 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057028 6.988824 28 C 10.013041 10.904589 10.627080 9.395070 8.353975 29 C 10.780092 11.772779 11.621965 10.443723 9.319230 30 C 10.267465 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034650 10.110673 9.076478 7.823895 32 H 7.867469 8.299731 8.023358 7.273105 6.785121 33 H 9.013162 9.971215 10.031251 9.140870 8.092031 34 H 5.029539 5.920318 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951193 8.567423 7.305159 6.340685 42 H 11.858651 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008912 8.164291 8.484999 7.726827 6.498054 45 H 5.334541 6.432043 6.740162 6.042629 4.862020 46 H 6.414540 7.393460 7.255447 6.089000 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411273 6.186160 6.971280 7.045963 33 H 3.029878 3.510032 3.877423 3.859452 3.416731 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272332 9.073237 10.446634 11.099618 10.462031 38 H 9.975151 10.539345 11.924631 12.764108 12.310563 39 H 8.075045 8.096453 9.378547 10.519669 10.509922 40 H 5.840155 6.067107 7.410090 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986965 4.937419 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829450 8.733362 8.487916 5.171036 5.219397 37 H 9.082588 8.327741 9.187041 5.558406 6.815498 38 H 10.966887 9.048674 10.807336 6.942572 8.936775 39 H 9.374137 7.326243 9.422371 4.961475 8.060637 40 H 7.073684 6.437658 7.516828 2.702916 5.604246 41 H 3.371253 5.057035 4.095689 3.176298 4.531469 42 H 3.392062 7.728210 4.621485 6.934235 6.071577 43 H 2.137780 7.850324 3.939598 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792836 2.552914 3.055814 46 H 4.260037 7.310677 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991252 7.242776 5.377113 42 H 11.087191 12.184140 13.834688 11.494193 9.442577 43 H 9.715104 11.114767 13.068675 11.478332 9.188118 44 H 5.965664 7.011487 8.965230 8.253492 6.074762 45 H 4.771480 5.428511 7.244077 6.627497 4.575422 46 H 5.813911 6.860715 8.424548 6.308437 3.967555 47 H 5.432654 7.011763 8.900363 7.515216 5.116886 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510142 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916954 6.925602 6.014276 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573613009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029540290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2946 2738. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000191 -0.000003035 -0.000001842 2 9 -0.000000489 -0.000001620 -0.000000944 3 9 0.000002152 0.000002612 0.000001269 4 8 0.000000639 0.000000771 0.000000288 5 7 -0.000002178 0.000000691 0.000000829 6 7 -0.000002129 0.000001348 0.000001240 7 7 -0.000002735 0.000002027 0.000001898 8 7 0.000000405 -0.000000884 -0.000000679 9 7 0.000000128 0.000001999 0.000001237 10 6 -0.000002734 0.000002476 0.000001930 11 6 -0.000002379 0.000001195 0.000001204 12 6 -0.000001451 -0.000000454 -0.000000027 13 6 0.000000189 -0.000000134 -0.000000148 14 6 0.000000746 -0.000001325 -0.000000940 15 6 0.000002300 -0.000001097 -0.000001077 16 6 0.000000350 -0.000001662 -0.000001129 17 6 -0.000000439 -0.000002504 -0.000001597 18 6 0.000000001 -0.000001380 -0.000000833 19 6 0.000000037 0.000001488 0.000000815 20 6 0.000000044 -0.000000670 -0.000000372 21 6 -0.000000705 -0.000001014 -0.000000565 22 6 -0.000000502 -0.000000434 -0.000000159 23 6 0.000000059 0.000000717 0.000000500 24 6 0.000000786 0.000001097 0.000000655 25 6 0.000000808 0.000000380 0.000000124 26 6 0.000000472 0.000000183 0.000000056 27 6 0.000001253 0.000001240 0.000000530 28 6 0.000001367 0.000001581 0.000000816 29 6 0.000001137 0.000000847 0.000000319 30 6 0.000000505 -0.000000254 -0.000000252 31 6 0.000000076 -0.000000516 -0.000000364 32 1 -0.000003028 0.000003056 0.000002449 33 1 -0.000002333 0.000000706 0.000000826 34 1 0.000000588 0.000000391 0.000000278 35 1 0.000000331 -0.000001981 -0.000001336 36 1 -0.000000652 -0.000003140 -0.000001869 37 1 -0.000001293 -0.000001842 -0.000000965 38 1 -0.000001224 -0.000000638 -0.000000215 39 1 0.000001357 0.000001938 0.000000999 40 1 0.000001317 0.000000714 0.000000198 41 1 0.000001451 0.000001834 0.000000917 42 1 0.000001355 0.000001118 0.000000491 43 1 0.000000140 -0.000000841 -0.000000553 44 1 -0.000001857 -0.000001018 -0.000000378 45 1 -0.000001714 -0.000000592 -0.000000068 46 1 0.000002716 -0.000000444 -0.000000757 47 1 0.000002724 -0.000001956 -0.000001718 48 1 0.000002600 -0.000000974 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000035 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 7.09D-11 DEPred=-5.13D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.56402267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.015802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706577 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049264 8.394189 4.507856 5 7 0 1.082879 11.160502 5.095208 6 7 0 2.109131 10.876171 5.923562 7 7 0 2.699876 12.491263 4.453075 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814891 4.263591 11.912351 10 6 0 3.051019 11.701032 5.500378 11 6 0 1.453045 12.115845 4.224254 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447590 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201390 7.296839 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735889 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417074 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034406 5.315557 10.349295 24 6 0 2.251685 5.350561 8.964497 25 6 0 1.295001 5.914457 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800108 0.739065 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024544 11.737379 5.970422 33 1 0 0.791153 12.502624 3.462588 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956945 4.125577 36 1 0 -2.739526 7.104589 8.979829 37 1 0 -0.985639 6.851690 10.484774 38 1 0 0.697453 5.832039 11.965098 39 1 0 3.163567 4.934059 8.548898 40 1 0 1.454362 5.936679 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955183 -0.885119 43 1 0 -1.529215 11.547650 0.425440 44 1 0 -0.975087 11.056992 4.874438 45 1 0 -0.276059 10.079112 6.177955 46 1 0 -0.498532 6.482907 3.651314 47 1 0 -2.273878 6.495020 3.601591 48 1 0 -1.346509 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414363 3.857452 5.491189 2.828180 0.000000 6 N 5.918663 5.158676 6.044071 3.047585 1.349151 7 N 7.604249 5.267275 5.338007 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352102 9 N 9.344814 12.619546 13.022888 8.918356 10.074954 10 C 7.199030 5.799407 5.911979 3.990906 2.080843 11 C 6.558806 3.964819 5.037616 3.754223 1.344717 12 C 4.052406 3.005696 5.794457 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900318 2.441686 3.831635 15 C 3.744835 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505281 12.133924 7.885541 9.078218 20 C 3.979944 7.583907 9.423986 4.683236 5.988820 21 C 4.700435 8.667906 10.762676 5.995793 6.960607 22 C 6.075047 9.888370 11.539432 6.874198 7.863134 23 C 6.759568 10.151873 11.111765 6.676143 7.916704 24 C 6.290301 9.249896 9.820768 5.529117 7.077635 25 C 4.973003 7.936146 8.906645 4.399958 6.066406 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626400 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848567 3.620325 2.355970 4.946636 5.045399 30 C 6.926738 2.346904 3.614158 4.797021 4.627947 31 C 5.594078 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873601 6.522668 4.708323 3.122848 33 H 6.728611 3.344501 4.855366 4.247168 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244497 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426877 8.677916 11.294877 6.499515 7.203614 38 H 6.776610 10.749747 12.579999 7.892962 8.702670 39 H 7.115643 9.692814 9.657542 5.724753 7.417940 40 H 4.911213 7.321516 7.914564 3.567134 5.593974 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368713 2.559799 4.514153 5.767060 5.364667 44 H 4.108303 2.313100 6.128541 3.364951 2.072361 45 H 3.472939 3.844877 6.735543 2.717477 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379205 6.626857 3.933374 5.938470 48 H 4.646110 3.475035 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429585 6.390497 0.000000 9 N 9.083029 11.161480 7.616852 0.000000 10 C 1.321603 1.358164 5.710062 9.849488 0.000000 11 C 2.203381 1.322076 5.622093 11.240242 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268306 4.342522 2.936185 9.932445 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327116 6.707390 16 C 4.711099 6.398088 1.304306 8.879926 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207993 7.321522 1.376173 6.856095 6.512308 19 C 8.153604 10.291445 6.471178 1.163359 9.006910 20 C 5.575683 7.805398 2.454857 5.389448 6.798416 21 C 6.462753 8.719626 3.724413 4.831541 7.648993 22 C 7.175664 9.430197 4.867730 3.509057 8.251540 23 C 7.107258 9.311230 5.075044 2.592278 8.082065 24 C 6.308721 8.458335 4.238823 3.509268 7.277879 25 C 5.492559 7.666715 2.858268 4.832167 6.595825 26 C 3.956522 4.229981 4.394268 11.252932 4.540604 27 C 4.285076 4.257634 5.156894 11.401960 4.591657 28 C 5.348991 4.780762 6.511810 12.710867 5.401270 29 C 6.049617 5.253057 7.185872 13.809295 6.093119 30 C 5.821916 5.226245 6.663021 13.695083 6.053929 31 C 4.845259 4.734378 5.331328 12.482711 5.328024 32 H 2.100639 2.150680 6.335915 9.550287 1.081672 33 H 3.230915 2.150446 6.104128 12.182904 3.146765 34 H 3.244096 4.993194 1.871397 8.084034 4.359059 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861127 8.893529 3.349020 7.722133 8.170940 37 H 6.824859 9.042632 4.066018 5.637493 8.040829 38 H 7.996015 10.236476 5.828107 3.490162 9.043061 39 H 6.581255 8.608258 4.881062 3.490926 7.422807 40 H 5.110983 7.163633 2.511486 5.648211 6.181756 41 H 4.071537 4.329648 4.902120 10.586246 4.387264 42 H 6.986703 5.958495 8.262183 14.807139 6.900436 43 H 6.627050 5.915865 7.425731 14.613901 6.837914 44 H 3.262784 3.967371 4.052493 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591403 6.853684 2.959012 9.579964 6.576259 47 H 6.617915 7.836975 3.472763 10.541399 7.685211 48 H 6.028813 6.809966 4.157433 11.270750 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781256 3.914684 4.691806 18 C 6.620006 4.331806 4.226513 3.661932 4.345186 19 C 10.282002 8.883465 8.850533 8.888886 9.227825 20 C 7.321858 5.299507 5.225499 4.916064 5.463556 21 C 8.296075 6.323455 6.462046 6.129622 6.763636 22 C 9.167532 7.399492 7.522732 7.323844 7.871838 23 C 9.170497 7.597957 7.554991 7.514543 7.902719 24 C 8.299204 6.772825 6.532833 6.569519 6.830926 25 C 7.332779 5.582694 5.284213 5.209738 5.523337 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493840 5.048851 4.347037 5.135733 5.138076 30 C 4.199792 4.366736 3.844403 4.425716 4.666134 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552772 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365950 2.663783 1.921354 2.471826 3.048570 35 H 4.862586 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685939 5.840073 4.953262 5.697630 37 H 8.535375 6.468686 6.753617 6.299210 7.052410 38 H 9.998890 8.254129 8.482633 8.257794 8.857622 39 H 8.556078 7.242484 6.880337 7.045018 7.164366 40 H 6.799406 5.117499 4.578754 4.582177 4.735834 41 H 3.864721 3.802703 2.723000 3.875161 3.838160 42 H 5.317818 6.094000 5.431359 6.189485 6.109396 43 H 4.862891 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977075 8.523887 12.808930 9.494788 30 C 5.864821 8.201985 7.933820 12.641436 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759475 7.928175 7.032811 8.803445 7.107663 33 H 5.676759 7.563825 7.156548 11.194112 8.009237 34 H 2.412190 4.131126 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826086 44 H 3.358995 5.079769 4.953014 9.799767 6.063342 45 H 2.559328 3.872741 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517684 5.050025 47 H 2.702897 4.532628 4.420901 9.432835 5.596719 48 H 3.435155 5.726818 5.396809 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520289 9.268235 8.057033 6.988832 28 C 10.013032 10.904580 10.627077 9.395076 8.353982 29 C 10.780083 11.772771 11.621963 10.443728 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073515 31 C 8.911920 10.034643 10.110671 9.076484 7.823901 32 H 7.867486 8.299754 8.023402 7.273167 6.785178 33 H 9.013150 9.971210 10.031268 9.140905 8.092064 34 H 5.029530 5.920310 5.767779 4.661056 3.470603 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567421 7.305165 6.340693 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152329 12.248316 11.207792 9.956586 44 H 7.008895 8.164277 8.484997 7.726835 6.498063 45 H 5.334526 6.432031 6.740161 6.042640 4.862033 46 H 6.414540 7.393459 7.255441 6.088991 4.861678 47 H 6.811018 7.960333 8.092214 7.109941 5.798123 48 H 7.817978 8.910325 8.888740 7.764261 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411238 6.186114 6.971235 7.045928 33 H 3.029895 3.510059 3.877446 3.859463 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048138 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272317 9.073222 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924618 12.764095 12.310551 39 H 8.075057 8.096465 9.378558 10.519681 10.509933 40 H 5.840170 6.067124 7.410106 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960763 4.031273 45 H 3.453177 4.465032 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986975 4.937441 0.000000 35 H 2.822265 7.099924 4.713159 3.478065 0.000000 36 H 7.829447 8.733379 8.487899 5.171035 5.219397 37 H 9.082574 8.327741 9.187010 5.558393 6.815493 38 H 10.966876 9.048686 10.807320 6.942561 8.936772 39 H 9.374147 7.326322 9.422424 4.961485 8.060639 40 H 7.073696 6.437729 7.516880 2.702935 5.604249 41 H 3.371253 5.057001 4.095721 3.176298 4.531472 42 H 3.392062 7.728160 4.621495 6.934236 6.071580 43 H 2.137780 7.850290 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055819 46 H 4.260038 7.310674 6.159212 2.615240 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764833 5.621641 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304236 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991238 7.242789 5.377131 42 H 11.087191 12.184126 13.834675 11.494204 9.442592 43 H 9.715102 11.114752 13.068663 11.478343 9.188129 44 H 5.965649 7.011458 8.965209 8.253509 6.074781 45 H 4.771473 5.428485 7.244058 6.627516 4.575448 46 H 5.813916 6.860719 8.424549 6.308425 3.967541 47 H 5.432664 7.011774 8.900371 7.515201 5.116867 48 H 6.732063 8.111576 9.907311 8.017843 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957389 4.510143 0.000000 45 H 4.539567 7.164287 6.067819 1.773146 0.000000 46 H 3.523817 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.585999 4.420073 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8575158599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8031085569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000015 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3100 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2424 2167. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 -0.000002996 -0.000001905 2 9 -0.000000557 -0.000001584 -0.000000903 3 9 0.000002045 0.000002618 0.000001334 4 8 0.000000610 0.000000714 0.000000471 5 7 -0.000001888 0.000000625 0.000000813 6 7 -0.000002428 0.000001519 0.000001407 7 7 -0.000002905 0.000002255 0.000001958 8 7 0.000000529 -0.000000901 -0.000000606 9 7 0.000000179 0.000001985 0.000001292 10 6 -0.000002671 0.000002210 0.000001799 11 6 -0.000002372 0.000001121 0.000001004 12 6 -0.000001414 -0.000000239 0.000000076 13 6 0.000000062 -0.000000248 -0.000000093 14 6 0.000000780 -0.000001284 -0.000000991 15 6 0.000002292 -0.000001233 -0.000001210 16 6 0.000000355 -0.000001555 -0.000001082 17 6 -0.000000286 -0.000002580 -0.000001497 18 6 -0.000000005 -0.000001377 -0.000000907 19 6 0.000000068 0.000001430 0.000000856 20 6 0.000000021 -0.000000661 -0.000000489 21 6 -0.000000671 -0.000001075 -0.000000475 22 6 -0.000000808 -0.000000293 -0.000000082 23 6 0.000000182 0.000000686 0.000000412 24 6 0.000000828 0.000001110 0.000000536 25 6 0.000000756 0.000000453 0.000000132 26 6 0.000000539 0.000000149 -0.000000020 27 6 0.000001090 0.000001256 0.000000639 28 6 0.000001589 0.000001553 0.000000625 29 6 0.000001088 0.000000830 0.000000386 30 6 0.000000389 -0.000000220 -0.000000213 31 6 0.000000253 -0.000000583 -0.000000428 32 1 -0.000003010 0.000003048 0.000002492 33 1 -0.000002284 0.000000662 0.000000847 34 1 0.000000500 0.000000540 0.000000078 35 1 0.000000375 -0.000002002 -0.000001318 36 1 -0.000000739 -0.000003125 -0.000001889 37 1 -0.000001289 -0.000001886 -0.000000960 38 1 -0.000001231 -0.000000664 -0.000000200 39 1 0.000001394 0.000001953 0.000000983 40 1 0.000001347 0.000000707 0.000000237 41 1 0.000001461 0.000001833 0.000000908 42 1 0.000001369 0.000001120 0.000000457 43 1 0.000000161 -0.000000835 -0.000000563 44 1 -0.000001814 -0.000001035 -0.000000276 45 1 -0.000001709 -0.000000674 -0.000000125 46 1 0.000002711 -0.000000436 -0.000000746 47 1 0.000002736 -0.000001918 -0.000001699 48 1 0.000002594 -0.000000974 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000032 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -3.96D-11 DEPred=-9.02D-12 R= 4.39D+00 Trust test= 4.39D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.68164512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 -0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 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-3.10354 D102 0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.279877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475794 0.054678 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095212 6 7 0 2.109124 10.876170 5.923581 7 7 0 2.699896 12.491245 4.453086 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263601 11.912353 10 6 0 3.051022 11.701022 5.500400 11 6 0 1.453066 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083993 9.167701 4.205085 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376698 7.099894 3.447590 16 6 0 -1.519711 7.874381 5.800286 17 6 0 -2.201391 7.296834 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735898 11.210894 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089883 6.417060 10.052482 22 6 0 0.857217 5.852478 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251696 5.350584 8.964499 25 6 0 1.295011 5.914477 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350980 9.800101 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926074 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024542 11.737369 5.970455 33 1 0 0.791185 12.502605 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125578 36 1 0 -2.739528 7.104581 8.979824 37 1 0 -0.985654 6.851662 10.484771 38 1 0 0.697440 5.832015 11.965095 39 1 0 3.163585 4.934095 8.548901 40 1 0 1.454379 5.936711 7.061481 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543989 10.955176 -0.885126 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498535 6.482909 3.651312 47 1 0 -2.273881 6.495024 3.601592 48 1 0 -1.346513 7.412872 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241511 4.796115 0.000000 5 N 5.414366 3.857457 5.491200 2.828174 0.000000 6 N 5.918658 5.158681 6.044102 3.047591 1.349150 7 N 7.604252 5.267287 5.338022 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022892 8.918358 10.074943 10 C 7.199027 5.799417 5.912010 3.990904 2.080843 11 C 6.558814 3.964829 5.037615 3.754208 1.344717 12 C 4.052411 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744832 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250789 17 C 1.714922 6.302496 9.520254 4.940033 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184067 11.505281 12.133927 7.885543 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667911 10.762683 5.995800 6.960612 22 C 6.075046 9.888375 11.539439 6.874204 7.863135 23 C 6.759568 10.151874 11.111767 6.676145 7.916694 24 C 6.290302 9.249892 9.820765 5.529113 7.077613 25 C 4.973004 7.936142 8.906641 4.399952 6.066384 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602523 4.082106 1.346418 4.033787 4.571502 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627957 31 C 5.594079 1.355625 4.073139 3.684588 3.621770 32 H 7.994049 6.873611 6.522711 4.708324 3.122847 33 H 6.728625 3.344512 4.855345 4.247148 2.133505 34 H 4.076663 4.769138 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244494 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793491 37 H 4.426876 8.677926 11.294887 6.499525 7.203629 38 H 6.776609 10.749754 12.580009 7.892971 8.702677 39 H 7.115645 9.692807 9.657534 5.724745 7.417909 40 H 4.911215 7.321508 7.914553 3.567120 5.593941 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368714 2.559799 4.514153 5.767060 5.364677 44 H 4.108314 2.313099 6.128543 3.364951 2.072361 45 H 3.472941 3.844874 6.735548 2.717477 2.046572 46 H 4.221829 4.646544 5.538142 2.604293 5.144470 47 H 3.518550 4.379208 6.626850 3.933374 5.938469 48 H 4.646106 3.475038 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083012 11.161452 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849460 0.000000 11 C 2.203381 1.322076 5.622084 11.240223 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327120 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001863 2.305017 7.760174 7.317598 18 C 5.207981 7.321512 1.376173 6.856096 6.512294 19 C 8.153587 10.291418 6.471179 1.163359 9.006882 20 C 5.575668 7.805382 2.454857 5.389448 6.798396 21 C 6.462748 8.719623 3.724414 4.831541 7.648986 22 C 7.175657 9.430189 4.867731 3.509057 8.251528 23 C 7.107240 9.311206 5.075045 2.592278 8.082039 24 C 6.308693 8.458296 4.238823 3.509268 7.277841 25 C 5.492530 7.666680 2.858267 4.832168 6.595789 26 C 3.956537 4.229988 4.394267 11.252934 4.540617 27 C 4.285099 4.257642 5.156893 11.401963 4.591678 28 C 5.349018 4.780778 6.511809 12.710871 5.401299 29 C 6.049641 5.253079 7.185872 13.809298 6.093147 30 C 5.821935 5.226265 6.663021 13.695085 6.053952 31 C 4.845273 4.734392 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335899 9.550251 1.081672 33 H 3.230915 2.150446 6.104121 12.182888 3.146765 34 H 3.244093 4.993180 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861117 8.893528 3.349020 7.722134 8.170932 37 H 6.824864 9.042643 4.066020 5.637492 8.040833 38 H 7.996014 10.236477 5.828109 3.490161 9.043056 39 H 6.581219 8.608207 4.881061 3.490927 7.422757 40 H 5.110945 7.163585 2.511484 5.648211 6.181708 41 H 4.071562 4.329650 4.902119 10.586250 4.387284 42 H 6.986729 5.958519 8.262182 14.807142 6.900467 43 H 6.627067 5.915888 7.425731 14.613902 6.837936 44 H 3.262780 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579969 6.576259 47 H 6.617916 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732666 4.781258 3.914684 4.691803 18 C 6.620001 4.331808 4.226514 3.661933 4.345186 19 C 10.281985 8.883464 8.850535 8.888887 9.227829 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296079 6.323465 6.462052 6.129624 6.763635 22 C 9.167531 7.399500 7.522737 7.323846 7.871839 23 C 9.170481 7.597957 7.554992 7.514544 7.902722 24 C 8.299175 6.772816 6.532829 6.569519 6.830931 25 C 7.332751 5.582684 5.284208 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185643 4.691622 3.804264 4.784177 4.697605 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081208 5.685944 5.840075 4.953262 5.697627 37 H 8.535391 6.468703 6.753628 6.299214 7.052407 38 H 9.998897 8.254141 8.482641 8.257797 8.857622 39 H 8.556038 7.242469 6.880329 7.045017 7.164372 40 H 6.799366 5.117481 4.578743 4.582175 4.735842 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181691 2.753363 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750646 8.692783 29 C 6.577139 8.977075 8.523888 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928161 7.032793 8.803410 7.107638 33 H 5.676759 7.563835 7.156547 11.194098 8.009232 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767013 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826088 44 H 3.359000 5.079779 4.953020 9.799768 6.063345 45 H 2.559325 3.872744 3.486411 8.044742 4.415803 46 H 2.756281 4.797669 4.168665 8.517688 5.050027 47 H 2.702897 4.532623 4.420899 9.432838 5.596719 48 H 3.435155 5.726816 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999529 8.949005 7.849214 6.649384 27 C 8.626742 9.520296 9.268237 8.057030 6.988827 28 C 10.013038 10.904587 10.627079 9.395072 8.353978 29 C 10.780090 11.772777 11.621965 10.443725 9.319232 30 C 10.267463 11.363525 11.376712 10.291143 9.073510 31 C 8.911926 10.034648 10.110673 9.076480 7.823897 32 H 7.867472 8.299735 8.023368 7.273122 6.785136 33 H 9.013158 9.971213 10.031255 9.140879 8.092039 34 H 5.029536 5.920316 5.767781 4.661053 3.470599 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951190 8.567423 7.305161 6.340688 42 H 11.858649 12.838871 12.658546 11.460490 10.359557 43 H 11.003392 12.152335 12.248318 11.207789 9.956582 44 H 7.008907 8.164287 8.484998 7.726829 6.498057 45 H 5.334537 6.432039 6.740162 6.042632 4.862023 46 H 6.414540 7.393460 7.255445 6.088997 4.861684 47 H 6.811014 7.960330 8.092217 7.109948 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506543 5.411265 6.186151 6.971270 7.045956 33 H 3.029882 3.510038 3.877428 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272327 9.073232 10.446630 11.099614 10.462027 38 H 9.975148 10.539342 11.924628 12.764105 12.310559 39 H 8.075049 8.096457 9.378551 10.519673 10.509926 40 H 5.840159 6.067113 7.410095 8.421886 8.264982 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685454 4.785989 5.491125 5.257612 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207648 3.966905 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829449 8.733364 8.487911 5.171036 5.219397 37 H 9.082584 8.327738 9.187031 5.558403 6.815496 38 H 10.966884 9.048674 10.807331 6.942569 8.936774 39 H 9.374140 7.326265 9.422385 4.961478 8.060637 40 H 7.073688 6.437678 7.516842 2.702922 5.604247 41 H 3.371253 5.057028 4.095696 3.176298 4.531469 42 H 3.392062 7.728199 4.621487 6.934235 6.071578 43 H 2.137780 7.850316 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055815 46 H 4.260038 7.310676 6.159199 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963953 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731763 9.991248 7.242780 5.377119 42 H 11.087191 12.184136 13.834684 11.494197 9.442582 43 H 9.715103 11.114762 13.068672 11.478336 9.188121 44 H 5.965659 7.011478 8.965224 8.253497 6.074768 45 H 4.771477 5.428503 7.244072 6.627502 4.575430 46 H 5.813912 6.860716 8.424548 6.308433 3.967551 47 H 5.432657 7.011766 8.900365 7.515211 5.116880 48 H 6.732060 8.111575 9.907312 8.017849 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523811 6.455020 6.092633 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911072 4.845061 48 H 3.563133 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574010227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029937440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000012 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000192 -0.000003033 -0.000001842 2 9 -0.000000486 -0.000001617 -0.000000944 3 9 0.000002150 0.000002609 0.000001270 4 8 0.000000658 0.000000775 0.000000297 5 7 -0.000002201 0.000000773 0.000000743 6 7 -0.000002072 0.000001326 0.000001313 7 7 -0.000002838 0.000002030 0.000001841 8 7 0.000000422 -0.000000895 -0.000000658 9 7 0.000000087 0.000002023 0.000001201 10 6 -0.000002737 0.000002441 0.000001967 11 6 -0.000002326 0.000001202 0.000001194 12 6 -0.000001466 -0.000000474 -0.000000032 13 6 0.000000161 -0.000000138 -0.000000147 14 6 0.000000762 -0.000001308 -0.000000946 15 6 0.000002294 -0.000001111 -0.000001086 16 6 0.000000320 -0.000001660 -0.000001131 17 6 -0.000000392 -0.000002516 -0.000001614 18 6 -0.000000001 -0.000001390 -0.000000792 19 6 0.000000269 0.000001350 0.000001022 20 6 0.000000037 -0.000000660 -0.000000399 21 6 -0.000000703 -0.000001015 -0.000000614 22 6 -0.000000653 -0.000000360 -0.000000113 23 6 -0.000000019 0.000000764 0.000000427 24 6 0.000000794 0.000001109 0.000000498 25 6 0.000000752 0.000000414 0.000000131 26 6 0.000000482 0.000000179 0.000000052 27 6 0.000001254 0.000001237 0.000000533 28 6 0.000001359 0.000001589 0.000000805 29 6 0.000001150 0.000000837 0.000000322 30 6 0.000000502 -0.000000252 -0.000000254 31 6 0.000000067 -0.000000510 -0.000000363 32 1 -0.000003016 0.000003057 0.000002458 33 1 -0.000002312 0.000000691 0.000000853 34 1 0.000000582 0.000000395 0.000000275 35 1 0.000000334 -0.000001980 -0.000001333 36 1 -0.000000661 -0.000003135 -0.000001874 37 1 -0.000001284 -0.000001856 -0.000000959 38 1 -0.000001211 -0.000000652 -0.000000191 39 1 0.000001389 0.000001928 0.000001006 40 1 0.000001329 0.000000710 0.000000213 41 1 0.000001449 0.000001835 0.000000919 42 1 0.000001353 0.000001118 0.000000492 43 1 0.000000140 -0.000000840 -0.000000553 44 1 -0.000001857 -0.000001014 -0.000000372 45 1 -0.000001708 -0.000000604 -0.000000065 46 1 0.000002716 -0.000000442 -0.000000755 47 1 0.000002723 -0.000001955 -0.000001715 48 1 0.000002599 -0.000000973 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000031 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -3.09D-11 DEPred=-5.28D-12 R= 5.86D+00 Trust test= 5.86D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.62691917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.357665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049265 8.394189 4.507856 5 7 0 1.082879 11.160503 5.095208 6 7 0 2.109131 10.876173 5.923562 7 7 0 2.699875 12.491265 4.453074 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263589 11.912351 10 6 0 3.051018 11.701034 5.500377 11 6 0 1.453044 12.115846 4.224253 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296840 8.062147 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735888 11.210894 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251684 5.350559 8.964497 25 6 0 1.295000 5.914456 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800108 0.739065 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024543 11.737382 5.970421 33 1 0 0.791152 12.502624 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104590 8.979829 37 1 0 -0.985638 6.851692 10.484774 38 1 0 0.697454 5.832040 11.965098 39 1 0 3.163565 4.934056 8.548898 40 1 0 1.454361 5.936677 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955183 -0.885119 43 1 0 -1.529215 11.547650 0.425440 44 1 0 -0.975087 11.056991 4.874439 45 1 0 -0.276058 10.079112 6.177955 46 1 0 -0.498531 6.482906 3.651314 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346507 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857451 5.491189 2.828180 0.000000 6 N 5.918663 5.158675 6.044071 3.047586 1.349151 7 N 7.604248 5.267273 5.338007 4.417414 2.190420 8 N 2.553787 5.229362 7.394256 2.726773 4.352103 9 N 9.344814 12.619546 13.022889 8.918357 10.074957 10 C 7.199030 5.799406 5.911979 3.990907 2.080843 11 C 6.558805 3.964818 5.037616 3.754223 1.344717 12 C 4.052405 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754309 4.025744 5.293926 19 C 8.184067 11.505281 12.133925 7.885542 9.078220 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667905 10.762676 5.995793 6.960608 22 C 6.075047 9.888370 11.539432 6.874198 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916706 24 C 6.290301 9.249896 9.820769 5.529118 7.077637 25 C 4.973003 7.936147 8.906646 4.399958 6.066408 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045399 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873600 6.522668 4.708324 3.122848 33 H 6.728609 3.344499 4.855367 4.247169 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793488 37 H 4.426877 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579999 7.892962 8.702670 39 H 7.115643 9.692815 9.657543 5.724754 7.417942 40 H 4.911213 7.321516 7.914566 3.567135 5.593976 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108301 2.313100 6.128542 3.364951 2.072361 45 H 3.472938 3.844878 6.735543 2.717476 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083032 11.161484 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849492 0.000000 11 C 2.203381 1.322076 5.622093 11.240245 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879927 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207994 7.321523 1.376173 6.856095 6.512309 19 C 8.153607 10.291448 6.471178 1.163359 9.006913 20 C 5.575685 7.805400 2.454857 5.389448 6.798418 21 C 6.462754 8.719627 3.724413 4.831542 7.648995 22 C 7.175665 9.430198 4.867730 3.509058 8.251542 23 C 7.107260 9.311233 5.075044 2.592278 8.082068 24 C 6.308725 8.458338 4.238823 3.509268 7.277883 25 C 5.492562 7.666718 2.858268 4.832168 6.595829 26 C 3.956521 4.229981 4.394268 11.252932 4.540603 27 C 4.285076 4.257634 5.156894 11.401960 4.591657 28 C 5.348991 4.780762 6.511810 12.710868 5.401270 29 C 6.049617 5.253057 7.185873 13.809296 6.093118 30 C 5.821916 5.226243 6.663021 13.695084 6.053928 31 C 4.845259 4.734377 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335917 9.550292 1.081672 33 H 3.230915 2.150446 6.104128 12.182906 3.146765 34 H 3.244097 4.993195 1.871397 8.084035 4.359060 35 H 5.084491 6.084801 3.317761 10.924846 6.118858 36 H 6.861127 8.893528 3.349020 7.722133 8.170941 37 H 6.824859 9.042632 4.066018 5.637493 8.040829 38 H 7.996016 10.236477 5.828107 3.490162 9.043062 39 H 6.581259 8.608263 4.881062 3.490926 7.422812 40 H 5.110987 7.163637 2.511486 5.648211 6.181760 41 H 4.071538 4.329649 4.902120 10.586247 4.387265 42 H 6.986702 5.958494 8.262183 14.807140 6.900435 43 H 6.627049 5.915864 7.425732 14.613901 6.837912 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591404 6.853684 2.959012 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541399 7.685211 48 H 6.028813 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505721 1.501887 2.481021 17 C 7.162899 4.732661 4.781255 3.914684 4.691806 18 C 6.620006 4.331805 4.226513 3.661932 4.345186 19 C 10.282005 8.883465 8.850534 8.888886 9.227825 20 C 7.321859 5.299507 5.225499 4.916064 5.463555 21 C 8.296076 6.323455 6.462046 6.129622 6.763636 22 C 9.167533 7.399492 7.522732 7.323844 7.871838 23 C 9.170499 7.597958 7.554991 7.514543 7.902719 24 C 8.299207 6.772826 6.532833 6.569519 6.830925 25 C 7.332781 5.582694 5.284214 5.209738 5.523336 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821453 34 H 4.365950 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535374 6.468685 6.753616 6.299210 7.052410 38 H 9.998891 8.254128 8.482633 8.257794 8.857622 39 H 8.556082 7.242485 6.880337 7.045018 7.164365 40 H 6.799409 5.117501 4.578755 4.582177 4.735833 41 H 3.864722 3.802703 2.723000 3.875161 3.838159 42 H 5.317818 6.094001 5.431359 6.189485 6.109396 43 H 4.862890 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759475 7.928176 7.032813 8.803450 7.107665 33 H 5.676759 7.563824 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673169 3.408995 39 H 6.175227 5.882381 4.631246 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839396 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510145 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079768 4.953013 9.799767 6.063341 45 H 2.559328 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797672 4.168665 8.517684 5.050025 47 H 2.702897 4.532629 4.420900 9.432834 5.596719 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520289 9.268235 8.057034 6.988832 28 C 10.013032 10.904580 10.627078 9.395076 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073515 31 C 8.911919 10.034643 10.110672 9.076484 7.823902 32 H 7.867488 8.299756 8.023405 7.273172 6.785182 33 H 9.013150 9.971210 10.031269 9.140907 8.092065 34 H 5.029530 5.920310 5.767780 4.661057 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951184 8.567421 7.305165 6.340694 42 H 11.858642 12.838865 12.658544 11.460494 10.359562 43 H 11.003385 12.152329 12.248317 11.207792 9.956586 44 H 7.008894 8.164276 8.484997 7.726836 6.498063 45 H 5.334525 6.432030 6.740161 6.042640 4.862033 46 H 6.414540 7.393459 7.255440 6.088990 4.861677 47 H 6.811018 7.960333 8.092214 7.109940 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411238 6.186114 6.971234 7.045927 33 H 3.029894 3.510059 3.877446 3.859463 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924618 12.764095 12.310551 39 H 8.075058 8.096466 9.378560 10.519682 10.509934 40 H 5.840170 6.067125 7.410107 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937441 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733380 8.487898 5.171035 5.219397 37 H 9.082573 8.327742 9.187009 5.558393 6.815493 38 H 10.966876 9.048688 10.807320 6.942561 8.936772 39 H 9.374148 7.326327 9.422426 4.961486 8.060639 40 H 7.073697 6.437734 7.516882 2.702937 5.604249 41 H 3.371253 5.057002 4.095721 3.176298 4.531471 42 H 3.392062 7.728159 4.621494 6.934235 6.071580 43 H 2.137780 7.850289 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055820 46 H 4.260039 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530170 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242790 5.377132 42 H 11.087191 12.184125 13.834675 11.494205 9.442593 43 H 9.715102 11.114752 13.068663 11.478343 9.188130 44 H 5.965647 7.011456 8.965209 8.253510 6.074782 45 H 4.771472 5.428484 7.244058 6.627517 4.575448 46 H 5.813916 6.860718 8.424548 6.308424 3.967539 47 H 5.432664 7.011774 8.900370 7.515199 5.116866 48 H 6.732063 8.111576 9.907311 8.017842 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539567 7.164287 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092635 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.586000 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574755105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030682071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3619 723. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 -0.000002994 -0.000001907 2 9 -0.000000535 -0.000001591 -0.000000915 3 9 0.000002069 0.000002614 0.000001317 4 8 0.000000609 0.000000721 0.000000453 5 7 -0.000001921 0.000000621 0.000000839 6 7 -0.000002413 0.000001533 0.000001336 7 7 -0.000002840 0.000002275 0.000001910 8 7 0.000000469 -0.000000878 -0.000000630 9 7 0.000000169 0.000001988 0.000001282 10 6 -0.000002703 0.000002193 0.000001870 11 6 -0.000002401 0.000001075 0.000001064 12 6 -0.000001396 -0.000000251 0.000000064 13 6 0.000000066 -0.000000208 -0.000000112 14 6 0.000000773 -0.000001281 -0.000000979 15 6 0.000002293 -0.000001216 -0.000001194 16 6 0.000000405 -0.000001598 -0.000001064 17 6 -0.000000310 -0.000002574 -0.000001496 18 6 0.000000026 -0.000001374 -0.000000942 19 6 0.000000029 0.000001458 0.000000820 20 6 0.000000027 -0.000000665 -0.000000475 21 6 -0.000000664 -0.000001077 -0.000000483 22 6 -0.000000732 -0.000000331 -0.000000098 23 6 0.000000160 0.000000695 0.000000414 24 6 0.000000818 0.000001108 0.000000590 25 6 0.000000770 0.000000442 0.000000146 26 6 0.000000528 0.000000151 -0.000000016 27 6 0.000001087 0.000001255 0.000000650 28 6 0.000001570 0.000001548 0.000000655 29 6 0.000001089 0.000000840 0.000000364 30 6 0.000000388 -0.000000222 -0.000000203 31 6 0.000000243 -0.000000590 -0.000000403 32 1 -0.000003001 0.000003058 0.000002486 33 1 -0.000002295 0.000000678 0.000000828 34 1 0.000000516 0.000000519 0.000000100 35 1 0.000000374 -0.000002004 -0.000001320 36 1 -0.000000739 -0.000003128 -0.000001873 37 1 -0.000001296 -0.000001881 -0.000000957 38 1 -0.000001230 -0.000000663 -0.000000208 39 1 0.000001384 0.000001958 0.000000990 40 1 0.000001345 0.000000710 0.000000235 41 1 0.000001460 0.000001834 0.000000907 42 1 0.000001368 0.000001121 0.000000455 43 1 0.000000159 -0.000000835 -0.000000564 44 1 -0.000001815 -0.000001036 -0.000000284 45 1 -0.000001707 -0.000000660 -0.000000133 46 1 0.000002708 -0.000000436 -0.000000749 47 1 0.000002735 -0.000001925 -0.000001702 48 1 0.000002594 -0.000000976 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000027 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -9.09D-13 DEPred=-5.36D-12 R= 1.70D-01 Trust test= 1.70D-01 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.35449764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.655312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796825 2.824170 3 9 0 2.464216 9.475795 0.054679 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082884 11.160498 5.095212 6 7 0 2.109124 10.876170 5.923581 7 7 0 2.699894 12.491247 4.453086 8 7 0 -0.529462 7.361483 6.476717 9 7 0 3.814894 4.263600 11.912353 10 6 0 3.051021 11.701023 5.500400 11 6 0 1.453065 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205085 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447590 16 6 0 -1.519711 7.874380 5.800286 17 6 0 -2.201390 7.296835 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735897 11.210894 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089882 6.417062 10.052482 22 6 0 0.857218 5.852480 10.892012 23 6 0 2.034409 5.315563 10.349295 24 6 0 2.251695 5.350581 8.964498 25 6 0 1.295010 5.914475 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350981 9.800102 0.739058 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926074 0.851647 31 6 0 -0.893630 10.448152 2.145099 32 1 0 4.024541 11.737370 5.970455 33 1 0 0.791183 12.502606 3.462576 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125577 36 1 0 -2.739528 7.104583 8.979825 37 1 0 -0.985652 6.851665 10.484771 38 1 0 0.697442 5.832018 11.965095 39 1 0 3.163583 4.934092 8.548901 40 1 0 1.454378 5.936708 7.061480 41 1 0 1.972792 8.705781 2.481426 42 1 0 0.543989 10.955177 -0.885125 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975083 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273880 6.495024 3.601592 48 1 0 -1.346513 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241511 4.796115 0.000000 5 N 5.414365 3.857457 5.491199 2.828174 0.000000 6 N 5.918657 5.158681 6.044101 3.047590 1.349150 7 N 7.604251 5.267287 5.338022 4.417402 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022892 8.918359 10.074944 10 C 7.199026 5.799416 5.912009 3.990904 2.080843 11 C 6.558813 3.964829 5.037615 3.754209 1.344717 12 C 4.052410 3.005695 5.794461 2.422955 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744832 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250789 17 C 1.714922 6.302495 9.520254 4.940033 5.875120 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184068 11.505281 12.133927 7.885543 9.078208 20 C 3.979944 7.583908 9.423987 4.683237 5.988813 21 C 4.700435 8.667910 10.762682 5.995799 6.960611 22 C 6.075046 9.888374 11.539438 6.874203 7.863134 23 C 6.759568 10.151874 11.111767 6.676145 7.916694 24 C 6.290302 9.249893 9.820765 5.529114 7.077615 25 C 4.973004 7.936143 8.906641 4.399953 6.066386 26 C 5.254860 2.375945 3.627894 2.357729 2.957916 27 C 6.423559 3.626400 2.351194 2.647352 3.572530 28 C 7.602523 4.082106 1.346418 4.033787 4.571502 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627956 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994048 6.873611 6.522709 4.708324 3.122847 33 H 6.728623 3.344511 4.855346 4.247149 2.133505 34 H 4.076663 4.769138 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244494 3.361237 4.105287 36 H 2.451017 7.214656 10.599991 6.001380 6.793490 37 H 4.426876 8.677925 11.294886 6.499524 7.203626 38 H 6.776609 10.749753 12.580008 7.892970 8.702676 39 H 7.115645 9.692808 9.657535 5.724746 7.417912 40 H 4.911215 7.321509 7.914554 3.567122 5.593944 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008077 43 H 7.368713 2.559799 4.514153 5.767060 5.364676 44 H 4.108313 2.313099 6.128543 3.364951 2.072361 45 H 3.472940 3.844874 6.735547 2.717477 2.046572 46 H 4.221830 4.646544 5.538142 2.604293 5.144470 47 H 3.518551 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475038 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429574 6.390485 0.000000 9 N 9.083013 11.161454 7.616853 0.000000 10 C 1.321603 1.358164 5.710049 9.849462 0.000000 11 C 2.203381 1.322076 5.622084 11.240224 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968645 17 C 5.997135 8.001862 2.305017 7.760174 7.317597 18 C 5.207981 7.321512 1.376173 6.856096 6.512294 19 C 8.153588 10.291420 6.471179 1.163359 9.006884 20 C 5.575669 7.805383 2.454857 5.389448 6.798397 21 C 6.462747 8.719622 3.724414 4.831541 7.648985 22 C 7.175656 9.430188 4.867731 3.509057 8.251528 23 C 7.107241 9.311207 5.075045 2.592278 8.082040 24 C 6.308695 8.458299 4.238823 3.509268 7.277844 25 C 5.492533 7.666682 2.858267 4.832168 6.595792 26 C 3.956536 4.229987 4.394268 11.252934 4.540617 27 C 4.285098 4.257642 5.156893 11.401963 4.591678 28 C 5.349017 4.780778 6.511809 12.710871 5.401298 29 C 6.049641 5.253078 7.185872 13.809298 6.093146 30 C 5.821934 5.226264 6.663021 13.695086 6.053951 31 C 4.845272 4.734391 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335900 9.550253 1.081672 33 H 3.230915 2.150446 6.104121 12.182889 3.146765 34 H 3.244094 4.993181 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861117 8.893527 3.349020 7.722134 8.170931 37 H 6.824862 9.042641 4.066020 5.637492 8.040830 38 H 7.996012 10.236475 5.828109 3.490161 9.043055 39 H 6.581222 8.608211 4.881061 3.490927 7.422761 40 H 5.110949 7.163589 2.511485 5.648211 6.181713 41 H 4.071561 4.329650 4.902119 10.586250 4.387283 42 H 6.986728 5.958518 8.262182 14.807142 6.900466 43 H 6.627066 5.915887 7.425731 14.613903 6.837935 44 H 3.262781 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579968 6.576259 47 H 6.617916 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880028 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732665 4.781257 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281986 8.883464 8.850535 8.888887 9.227828 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296078 6.323464 6.462052 6.129624 6.763635 22 C 9.167530 7.399499 7.522737 7.323846 7.871839 23 C 9.170482 7.597957 7.554992 7.514544 7.902722 24 C 8.299177 6.772817 6.532829 6.569519 6.830930 25 C 7.332753 5.582685 5.284209 5.209738 5.523341 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688096 28 C 4.185644 4.691622 3.804264 4.784177 4.697606 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199802 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365936 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081207 5.685943 5.840074 4.953262 5.697627 37 H 8.535389 6.468701 6.753627 6.299213 7.052408 38 H 9.998896 8.254139 8.482640 8.257797 8.857622 39 H 8.556041 7.242470 6.880330 7.045018 7.164372 40 H 6.799370 5.117483 4.578744 4.582176 4.735841 41 H 3.864713 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189483 6.109391 43 H 4.862904 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753364 4.188322 46 H 5.988891 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750646 8.692783 29 C 6.577139 8.977075 8.523887 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759466 7.928161 7.032793 8.803412 7.107639 33 H 5.676759 7.563833 7.156547 11.194099 8.009232 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862352 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409773 40 H 3.767014 4.026899 2.681409 4.593269 2.153017 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765872 8.639110 13.541961 9.826087 44 H 3.359000 5.079778 4.953019 9.799768 6.063345 45 H 2.559325 3.872743 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532624 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999528 8.949005 7.849215 6.649385 27 C 8.626741 9.520295 9.268237 8.057030 6.988827 28 C 10.013038 10.904586 10.627079 9.395073 8.353979 29 C 10.780089 11.772776 11.621965 10.443725 9.319233 30 C 10.267462 11.363525 11.376712 10.291144 9.073511 31 C 8.911925 10.034648 10.110673 9.076481 7.823898 32 H 7.867471 8.299734 8.023370 7.273125 6.785139 33 H 9.013157 9.971212 10.031256 9.140881 8.092041 34 H 5.029536 5.920315 5.767781 4.661054 3.470599 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173968 8.951190 8.567423 7.305162 6.340688 42 H 11.858648 12.838870 12.658546 11.460490 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956582 44 H 7.008905 8.164286 8.484998 7.726830 6.498058 45 H 5.334535 6.432038 6.740162 6.042633 4.862024 46 H 6.414540 7.393460 7.255444 6.088997 4.861683 47 H 6.811014 7.960330 8.092217 7.109947 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506542 5.411264 6.186150 6.971269 7.045955 33 H 3.029882 3.510039 3.877429 3.859455 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272326 9.073231 10.446629 11.099613 10.462025 38 H 9.975147 10.539341 11.924627 12.764104 12.310559 39 H 8.075050 8.096459 9.378552 10.519674 10.509927 40 H 5.840161 6.067114 7.410097 8.421887 8.264983 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207649 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362691 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986969 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829449 8.733364 8.487910 5.171035 5.219397 37 H 9.082583 8.327736 9.187029 5.558402 6.815496 38 H 10.966883 9.048673 10.807330 6.942569 8.936774 39 H 9.374141 7.326270 9.422388 4.961479 8.060638 40 H 7.073689 6.437683 7.516845 2.702924 5.604247 41 H 3.371253 5.057027 4.095697 3.176298 4.531469 42 H 3.392062 7.728198 4.621487 6.934235 6.071578 43 H 2.137780 7.850315 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055816 46 H 4.260038 7.310676 6.159200 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757396 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731762 9.991247 7.242781 5.377120 42 H 11.087191 12.184135 13.834683 11.494198 9.442583 43 H 9.715103 11.114761 13.068671 11.478337 9.188122 44 H 5.965658 7.011476 8.965222 8.253499 6.074769 45 H 4.771476 5.428501 7.244070 6.627504 4.575431 46 H 5.813912 6.860716 8.424548 6.308432 3.967550 47 H 5.432658 7.011767 8.900366 7.515210 5.116879 48 H 6.732060 8.111575 9.907312 8.017849 5.634454 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523812 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925604 6.014276 4.911071 4.845061 48 H 3.563134 5.188301 4.585999 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574066839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029994042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1278 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1611 1395. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000188 -0.000003033 -0.000001846 2 9 -0.000000484 -0.000001617 -0.000000947 3 9 0.000002153 0.000002609 0.000001268 4 8 0.000000649 0.000000772 0.000000297 5 7 -0.000002169 0.000000763 0.000000761 6 7 -0.000002097 0.000001346 0.000001289 7 7 -0.000002813 0.000002051 0.000001836 8 7 0.000000415 -0.000000884 -0.000000679 9 7 0.000000136 0.000001994 0.000001245 10 6 -0.000002738 0.000002415 0.000001985 11 6 -0.000002369 0.000001179 0.000001196 12 6 -0.000001453 -0.000000457 -0.000000026 13 6 0.000000166 -0.000000134 -0.000000150 14 6 0.000000755 -0.000001314 -0.000000942 15 6 0.000002295 -0.000001106 -0.000001085 16 6 0.000000330 -0.000001658 -0.000001131 17 6 -0.000000416 -0.000002509 -0.000001606 18 6 -0.000000002 -0.000001388 -0.000000801 19 6 0.000000028 0.000001492 0.000000808 20 6 0.000000039 -0.000000662 -0.000000398 21 6 -0.000000700 -0.000001022 -0.000000557 22 6 -0.000000514 -0.000000428 -0.000000159 23 6 0.000000072 0.000000711 0.000000507 24 6 0.000000785 0.000001100 0.000000656 25 6 0.000000804 0.000000388 0.000000126 26 6 0.000000485 0.000000177 0.000000048 27 6 0.000001245 0.000001239 0.000000537 28 6 0.000001361 0.000001584 0.000000813 29 6 0.000001147 0.000000841 0.000000319 30 6 0.000000498 -0.000000251 -0.000000249 31 6 0.000000072 -0.000000518 -0.000000361 32 1 -0.000003015 0.000003060 0.000002456 33 1 -0.000002311 0.000000695 0.000000847 34 1 0.000000586 0.000000396 0.000000271 35 1 0.000000336 -0.000001983 -0.000001333 36 1 -0.000000660 -0.000003138 -0.000001869 37 1 -0.000001297 -0.000001849 -0.000000964 38 1 -0.000001229 -0.000000642 -0.000000219 39 1 0.000001360 0.000001944 0.000000995 40 1 0.000001321 0.000000717 0.000000199 41 1 0.000001449 0.000001835 0.000000917 42 1 0.000001353 0.000001118 0.000000491 43 1 0.000000140 -0.000000840 -0.000000554 44 1 -0.000001855 -0.000001019 -0.000000369 45 1 -0.000001710 -0.000000599 -0.000000069 46 1 0.000002716 -0.000000443 -0.000000756 47 1 0.000002724 -0.000001955 -0.000001716 48 1 0.000002599 -0.000000974 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000029 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 4.46D-11 DEPred=-4.66D-12 R=-9.57D+00 Trust test=-9.57D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.39922450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.645918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984564 6.706577 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082879 11.160503 5.095208 6 7 0 2.109130 10.876173 5.923562 7 7 0 2.699875 12.491265 4.453075 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814890 4.263589 11.912351 10 6 0 3.051018 11.701034 5.500378 11 6 0 1.453044 12.115846 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387619 8.322158 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296840 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251684 5.350559 8.964497 25 6 0 1.295000 5.914456 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737382 5.970422 33 1 0 0.791152 12.502624 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104591 8.979829 37 1 0 -0.985638 6.851692 10.484775 38 1 0 0.697454 5.832040 11.965098 39 1 0 3.163565 4.934056 8.548898 40 1 0 1.454361 5.936677 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955183 -0.885119 43 1 0 -1.529215 11.547649 0.425440 44 1 0 -0.975087 11.056991 4.874439 45 1 0 -0.276058 10.079112 6.177955 46 1 0 -0.498530 6.482906 3.651314 47 1 0 -2.273876 6.495020 3.601592 48 1 0 -1.346507 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857452 5.491190 2.828180 0.000000 6 N 5.918663 5.158675 6.044071 3.047586 1.349151 7 N 7.604248 5.267274 5.338008 4.417414 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619546 13.022889 8.918357 10.074957 10 C 7.199029 5.799406 5.911979 3.990907 2.080843 11 C 6.558805 3.964818 5.037616 3.754223 1.344717 12 C 4.052404 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802890 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250791 17 C 1.714922 6.302492 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505281 12.133924 7.885541 9.078220 20 C 3.979944 7.583907 9.423986 4.683236 5.988820 21 C 4.700435 8.667905 10.762676 5.995793 6.960608 22 C 6.075047 9.888370 11.539432 6.874198 7.863134 23 C 6.759568 10.151874 11.111765 6.676144 7.916706 24 C 6.290301 9.249896 9.820769 5.529118 7.077637 25 C 4.973003 7.936147 8.906646 4.399958 6.066408 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602523 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045399 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873600 6.522669 4.708324 3.122848 33 H 6.728609 3.344499 4.855367 4.247168 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214653 10.599992 6.001378 6.793488 37 H 4.426878 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579999 7.892962 8.702670 39 H 7.115643 9.692815 9.657543 5.724754 7.417943 40 H 4.911213 7.321517 7.914566 3.567136 5.593977 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108301 2.313100 6.128542 3.364951 2.072361 45 H 3.472938 3.844878 6.735543 2.717476 2.046572 46 H 4.221834 4.646542 5.538149 2.604292 5.144472 47 H 3.518558 4.379206 6.626857 3.933374 5.938470 48 H 4.646111 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083032 11.161484 7.616852 0.000000 10 C 1.321603 1.358164 5.710063 9.849492 0.000000 11 C 2.203381 1.322076 5.622093 11.240244 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879926 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207994 7.321523 1.376173 6.856095 6.512309 19 C 8.153607 10.291448 6.471178 1.163359 9.006913 20 C 5.575685 7.805400 2.454857 5.389448 6.798418 21 C 6.462753 8.719626 3.724413 4.831541 7.648994 22 C 7.175665 9.430198 4.867730 3.509057 8.251542 23 C 7.107260 9.311233 5.075044 2.592278 8.082068 24 C 6.308725 8.458338 4.238823 3.509268 7.277884 25 C 5.492562 7.666718 2.858268 4.832167 6.595829 26 C 3.956522 4.229981 4.394268 11.252932 4.540604 27 C 4.285076 4.257635 5.156894 11.401960 4.591657 28 C 5.348992 4.780763 6.511810 12.710868 5.401270 29 C 6.049617 5.253057 7.185873 13.809295 6.093118 30 C 5.821916 5.226244 6.663021 13.695084 6.053929 31 C 4.845259 4.734377 5.331328 12.482712 5.328024 32 H 2.100639 2.150680 6.335917 9.550292 1.081672 33 H 3.230915 2.150446 6.104128 12.182906 3.146765 34 H 3.244097 4.993195 1.871397 8.084035 4.359060 35 H 5.084491 6.084801 3.317761 10.924845 6.118858 36 H 6.861127 8.893528 3.349020 7.722133 8.170940 37 H 6.824858 9.042632 4.066018 5.637493 8.040828 38 H 7.996015 10.236477 5.828107 3.490162 9.043062 39 H 6.581259 8.608263 4.881062 3.490926 7.422812 40 H 5.110988 7.163637 2.511486 5.648211 6.181760 41 H 4.071538 4.329649 4.902120 10.586247 4.387265 42 H 6.986703 5.958495 8.262183 14.807139 6.900435 43 H 6.627050 5.915864 7.425732 14.613901 6.837913 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591404 6.853684 2.959011 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685211 48 H 6.028813 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620006 4.331805 4.226513 3.661932 4.345186 19 C 10.282004 8.883465 8.850534 8.888886 9.227824 20 C 7.321859 5.299507 5.225499 4.916064 5.463555 21 C 8.296076 6.323455 6.462046 6.129622 6.763636 22 C 9.167533 7.399492 7.522732 7.323844 7.871838 23 C 9.170499 7.597958 7.554991 7.514543 7.902718 24 C 8.299207 6.772826 6.532834 6.569519 6.830925 25 C 7.332781 5.582695 5.284214 5.209738 5.523336 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821453 34 H 4.365950 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081201 5.685937 5.840072 4.953262 5.697631 37 H 8.535374 6.468685 6.753616 6.299210 7.052410 38 H 9.998890 8.254128 8.482633 8.257794 8.857622 39 H 8.556082 7.242485 6.880338 7.045018 7.164364 40 H 6.799409 5.117501 4.578755 4.582177 4.735833 41 H 3.864722 3.802703 2.723000 3.875160 3.838159 42 H 5.317818 6.094001 5.431359 6.189485 6.109396 43 H 4.862890 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500742 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759475 7.928175 7.032813 8.803450 7.107665 33 H 5.676759 7.563824 7.156548 11.194114 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510145 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079767 4.953013 9.799767 6.063341 45 H 2.559328 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797672 4.168665 8.517683 5.050024 47 H 2.702897 4.532629 4.420900 9.432833 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849219 6.649390 27 C 8.626735 9.520289 9.268235 8.057034 6.988832 28 C 10.013032 10.904580 10.627078 9.395077 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291148 9.073515 31 C 8.911919 10.034643 10.110672 9.076484 7.823902 32 H 7.867487 8.299755 8.023405 7.273172 6.785182 33 H 9.013150 9.971210 10.031269 9.140908 8.092066 34 H 5.029530 5.920310 5.767780 4.661057 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084695 41 H 8.173962 8.951183 8.567421 7.305166 6.340694 42 H 11.858642 12.838865 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956586 44 H 7.008894 8.164276 8.484997 7.726836 6.498064 45 H 5.334525 6.432030 6.740162 6.042641 4.862034 46 H 6.414540 7.393458 7.255440 6.088990 4.861677 47 H 6.811018 7.960332 8.092214 7.109939 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411238 6.186115 6.971235 7.045928 33 H 3.029894 3.510059 3.877446 3.859463 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075058 8.096467 9.378560 10.519682 10.509934 40 H 5.840171 6.067125 7.410107 8.421897 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257615 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937441 0.000000 35 H 2.822265 7.099924 4.713159 3.478065 0.000000 36 H 7.829447 8.733379 8.487897 5.171035 5.219397 37 H 9.082573 8.327741 9.187009 5.558393 6.815493 38 H 10.966876 9.048687 10.807320 6.942561 8.936772 39 H 9.374148 7.326328 9.422427 4.961486 8.060639 40 H 7.073697 6.437734 7.516882 2.702937 5.604249 41 H 3.371253 5.057002 4.095721 3.176298 4.531471 42 H 3.392062 7.728160 4.621494 6.934235 6.071579 43 H 2.137780 7.850289 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055820 46 H 4.260039 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530170 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242790 5.377133 42 H 11.087191 12.184125 13.834675 11.494206 9.442593 43 H 9.715101 11.114752 13.068663 11.478344 9.188130 44 H 5.965647 7.011456 8.965208 8.253511 6.074782 45 H 4.771472 5.428484 7.244058 6.627517 4.575449 46 H 5.813916 6.860718 8.424548 6.308423 3.967539 47 H 5.432664 7.011774 8.900370 7.515199 5.116866 48 H 6.732064 8.111576 9.907311 8.017842 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539567 7.164287 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092635 4.758718 4.400694 47 H 4.916960 6.925609 6.014277 4.911067 4.845064 48 H 3.563138 5.188306 4.586000 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574885210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030812184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3111 1499. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000240 -0.000002994 -0.000001908 2 9 -0.000000531 -0.000001593 -0.000000915 3 9 0.000002072 0.000002613 0.000001315 4 8 0.000000609 0.000000722 0.000000447 5 7 -0.000001921 0.000000634 0.000000825 6 7 -0.000002399 0.000001527 0.000001338 7 7 -0.000002851 0.000002268 0.000001894 8 7 0.000000467 -0.000000882 -0.000000617 9 7 0.000000161 0.000001993 0.000001274 10 6 -0.000002703 0.000002192 0.000001888 11 6 -0.000002402 0.000001083 0.000001071 12 6 -0.000001402 -0.000000264 0.000000060 13 6 0.000000077 -0.000000207 -0.000000113 14 6 0.000000769 -0.000001284 -0.000000977 15 6 0.000002295 -0.000001210 -0.000001188 16 6 0.000000401 -0.000001600 -0.000001063 17 6 -0.000000308 -0.000002572 -0.000001504 18 6 0.000000033 -0.000001377 -0.000000941 19 6 0.000000103 0.000001415 0.000000884 20 6 0.000000022 -0.000000661 -0.000000474 21 6 -0.000000681 -0.000001066 -0.000000495 22 6 -0.000000775 -0.000000310 -0.000000086 23 6 0.000000151 0.000000699 0.000000417 24 6 0.000000816 0.000001116 0.000000527 25 6 0.000000763 0.000000444 0.000000130 26 6 0.000000523 0.000000154 -0.000000012 27 6 0.000001097 0.000001254 0.000000641 28 6 0.000001561 0.000001549 0.000000663 29 6 0.000001091 0.000000840 0.000000361 30 6 0.000000395 -0.000000224 -0.000000206 31 6 0.000000233 -0.000000584 -0.000000399 32 1 -0.000002999 0.000003060 0.000002485 33 1 -0.000002290 0.000000675 0.000000833 34 1 0.000000520 0.000000514 0.000000108 35 1 0.000000371 -0.000002002 -0.000001322 36 1 -0.000000733 -0.000003129 -0.000001873 37 1 -0.000001292 -0.000001883 -0.000000961 38 1 -0.000001231 -0.000000664 -0.000000198 39 1 0.000001393 0.000001954 0.000000988 40 1 0.000001343 0.000000712 0.000000240 41 1 0.000001459 0.000001834 0.000000907 42 1 0.000001368 0.000001120 0.000000457 43 1 0.000000158 -0.000000835 -0.000000563 44 1 -0.000001820 -0.000001034 -0.000000290 45 1 -0.000001708 -0.000000657 -0.000000130 46 1 0.000002708 -0.000000437 -0.000000749 47 1 0.000002734 -0.000001927 -0.000001703 48 1 0.000002594 -0.000000976 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000026 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -4.55D-13 DEPred=-4.65D-12 R= 9.79D-02 Trust test= 9.79D-02 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.23367205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -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 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.281832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706575 2 9 0 -2.013902 10.796824 2.824170 3 9 0 2.464216 9.475795 0.054679 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082884 11.160498 5.095211 6 7 0 2.109124 10.876171 5.923580 7 7 0 2.699893 12.491247 4.453086 8 7 0 -0.529462 7.361483 6.476717 9 7 0 3.814894 4.263600 11.912352 10 6 0 3.051021 11.701023 5.500399 11 6 0 1.453064 12.115832 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205085 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447590 16 6 0 -1.519711 7.874380 5.800286 17 6 0 -2.201390 7.296836 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735897 11.210894 20 6 0 0.111701 6.450423 8.664227 21 6 0 -0.089881 6.417063 10.052483 22 6 0 0.857218 5.852480 10.892012 23 6 0 2.034408 5.315563 10.349295 24 6 0 2.251694 5.350580 8.964498 25 6 0 1.295010 5.914474 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033706 28 6 0 1.350981 9.800102 0.739058 29 6 0 0.394712 10.599312 0.128558 30 6 0 -0.748831 10.926074 0.851647 31 6 0 -0.893630 10.448151 2.145099 32 1 0 4.024541 11.737370 5.970454 33 1 0 0.791182 12.502607 3.462576 34 1 0 0.849607 7.941603 5.352550 35 1 0 -2.242406 8.956948 4.125577 36 1 0 -2.739527 7.104584 8.979825 37 1 0 -0.985651 6.851667 10.484771 38 1 0 0.697442 5.832019 11.965095 39 1 0 3.163582 4.934090 8.548901 40 1 0 1.454377 5.936706 7.061480 41 1 0 1.972792 8.705782 2.481426 42 1 0 0.543989 10.955177 -0.885125 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975083 11.056998 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273880 6.495024 3.601592 48 1 0 -1.346512 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241511 4.796115 0.000000 5 N 5.414365 3.857456 5.491199 2.828174 0.000000 6 N 5.918657 5.158681 6.044100 3.047590 1.349150 7 N 7.604251 5.267286 5.338022 4.417402 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022892 8.918358 10.074944 10 C 7.199026 5.799416 5.912009 3.990904 2.080843 11 C 6.558812 3.964828 5.037615 3.754209 1.344717 12 C 4.052410 3.005695 5.794461 2.422955 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744833 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250789 17 C 1.714922 6.302495 9.520254 4.940033 5.875120 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184067 11.505281 12.133927 7.885543 9.078208 20 C 3.979944 7.583908 9.423987 4.683237 5.988813 21 C 4.700435 8.667910 10.762682 5.995799 6.960610 22 C 6.075046 9.888374 11.539438 6.874203 7.863134 23 C 6.759568 10.151874 11.111767 6.676145 7.916695 24 C 6.290302 9.249893 9.820766 5.529114 7.077616 25 C 4.973004 7.936143 8.906642 4.399953 6.066387 26 C 5.254860 2.375945 3.627894 2.357729 2.957916 27 C 6.423559 3.626400 2.351194 2.647352 3.572530 28 C 7.602522 4.082106 1.346418 4.033787 4.571502 29 C 7.848566 3.620325 2.355970 4.946637 5.045409 30 C 6.926738 2.346904 3.614158 4.797022 4.627956 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994048 6.873610 6.522708 4.708324 3.122847 33 H 6.728622 3.344511 4.855346 4.247150 2.133505 34 H 4.076663 4.769138 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244494 3.361237 4.105286 36 H 2.451017 7.214656 10.599991 6.001379 6.793489 37 H 4.426876 8.677924 11.294886 6.499524 7.203626 38 H 6.776609 10.749753 12.580008 7.892969 8.702675 39 H 7.115644 9.692809 9.657536 5.724746 7.417913 40 H 4.911215 7.321510 7.914555 3.567123 5.593945 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008077 43 H 7.368713 2.559799 4.514153 5.767060 5.364676 44 H 4.108312 2.313099 6.128543 3.364951 2.072361 45 H 3.472940 3.844874 6.735547 2.717477 2.046572 46 H 4.221830 4.646544 5.538142 2.604293 5.144470 47 H 3.518552 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475039 4.927580 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429574 6.390485 0.000000 9 N 9.083014 11.161455 7.616853 0.000000 10 C 1.321603 1.358164 5.710049 9.849463 0.000000 11 C 2.203381 1.322076 5.622084 11.240225 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342521 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711093 6.398084 1.304307 8.879927 5.968645 17 C 5.997135 8.001862 2.305017 7.760174 7.317597 18 C 5.207982 7.321513 1.376173 6.856096 6.512294 19 C 8.153588 10.291421 6.471179 1.163359 9.006885 20 C 5.575669 7.805383 2.454857 5.389448 6.798398 21 C 6.462747 8.719622 3.724414 4.831541 7.648985 22 C 7.175657 9.430188 4.867731 3.509057 8.251528 23 C 7.107242 9.311208 5.075045 2.592278 8.082041 24 C 6.308697 8.458301 4.238823 3.509268 7.277845 25 C 5.492534 7.666684 2.858267 4.832168 6.595793 26 C 3.956536 4.229987 4.394268 11.252934 4.540617 27 C 4.285098 4.257642 5.156893 11.401963 4.591677 28 C 5.349017 4.780777 6.511809 12.710871 5.401297 29 C 6.049640 5.253077 7.185872 13.809298 6.093145 30 C 5.821934 5.226263 6.663021 13.695085 6.053951 31 C 4.845272 4.734391 5.331328 12.482713 5.328039 32 H 2.100639 2.150681 6.335900 9.550254 1.081672 33 H 3.230915 2.150446 6.104121 12.182889 3.146765 34 H 3.244094 4.993181 1.871395 8.084037 4.359051 35 H 5.084491 6.084805 3.317761 10.924846 6.118860 36 H 6.861117 8.893527 3.349020 7.722134 8.170931 37 H 6.824861 9.042640 4.066020 5.637492 8.040830 38 H 7.996012 10.236475 5.828109 3.490161 9.043055 39 H 6.581224 8.608213 4.881061 3.490927 7.422764 40 H 5.110951 7.163592 2.511485 5.648211 6.181715 41 H 4.071560 4.329650 4.902119 10.586250 4.387283 42 H 6.986727 5.958517 8.262182 14.807142 6.900465 43 H 6.627065 5.915886 7.425731 14.613902 6.837935 44 H 3.262781 3.967374 4.052495 10.891575 4.125059 45 H 2.527671 4.201174 2.745722 9.134520 3.762865 46 H 5.591407 6.853679 2.959014 9.579968 6.576259 47 H 6.617916 7.836974 3.472764 10.541402 7.685211 48 H 6.028820 6.809968 4.157435 11.270753 6.880028 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732665 4.781257 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281986 8.883464 8.850535 8.888887 9.227828 20 C 7.321850 5.299508 5.225500 4.916065 5.463556 21 C 8.296078 6.323463 6.462051 6.129624 6.763635 22 C 9.167530 7.399499 7.522737 7.323846 7.871838 23 C 9.170483 7.597957 7.554992 7.514544 7.902721 24 C 8.299179 6.772818 6.532830 6.569519 6.830930 25 C 7.332754 5.582685 5.284209 5.209738 5.523341 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688096 28 C 4.185643 4.691622 3.804264 4.784177 4.697606 29 C 4.493846 5.048853 4.347037 5.135731 5.138073 30 C 4.199802 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365936 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685943 5.840074 4.953262 5.697627 37 H 8.535388 6.468700 6.753626 6.299213 7.052408 38 H 9.998895 8.254139 8.482640 8.257796 8.857622 39 H 8.556043 7.242471 6.880330 7.045018 7.164371 40 H 6.799372 5.117484 4.578745 4.582176 4.735841 41 H 3.864713 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189483 6.109392 43 H 4.862904 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810899 4.225620 45 H 3.309840 1.091112 2.181690 2.753364 4.188322 46 H 5.988891 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750646 8.692783 29 C 6.577139 8.977075 8.523887 12.808932 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759466 7.928161 7.032794 8.803413 7.107640 33 H 5.676759 7.563833 7.156547 11.194099 8.009232 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862352 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767014 4.026899 2.681409 4.593269 2.153017 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765872 8.639110 13.541961 9.826087 44 H 3.358999 5.079777 4.953019 9.799768 6.063345 45 H 2.559325 3.872743 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532624 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396808 10.189071 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967890 8.999528 8.949005 7.849215 6.649385 27 C 8.626741 9.520295 9.268237 8.057031 6.988828 28 C 10.013037 10.904586 10.627079 9.395073 8.353979 29 C 10.780089 11.772776 11.621965 10.443726 9.319233 30 C 10.267462 11.363524 11.376712 10.291144 9.073511 31 C 8.911925 10.034648 10.110673 9.076481 7.823898 32 H 7.867471 8.299735 8.023371 7.273127 6.785141 33 H 9.013156 9.971212 10.031256 9.140882 8.092042 34 H 5.029535 5.920315 5.767781 4.661054 3.470600 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173968 8.951189 8.567423 7.305162 6.340689 42 H 11.858648 12.838870 12.658546 11.460490 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956583 44 H 7.008905 8.164285 8.484998 7.726830 6.498058 45 H 5.334535 6.432038 6.740162 6.042633 4.862025 46 H 6.414539 7.393459 7.255444 6.088996 4.861683 47 H 6.811014 7.960330 8.092216 7.109946 5.798129 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506542 5.411264 6.186149 6.971268 7.045954 33 H 3.029883 3.510040 3.877429 3.859455 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272326 9.073231 10.446629 11.099612 10.462025 38 H 9.975146 10.539341 11.924626 12.764103 12.310558 39 H 8.075050 8.096459 9.378552 10.519675 10.509927 40 H 5.840161 6.067115 7.410097 8.421887 8.264983 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960763 4.031274 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207649 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362691 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986969 4.937425 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829448 8.733364 8.487909 5.171035 5.219397 37 H 9.082582 8.327736 9.187028 5.558401 6.815496 38 H 10.966883 9.048673 10.807329 6.942568 8.936774 39 H 9.374141 7.326272 9.422390 4.961480 8.060638 40 H 7.073689 6.437685 7.516847 2.702925 5.604247 41 H 3.371253 5.057027 4.095698 3.176298 4.531469 42 H 3.392062 7.728197 4.621487 6.934235 6.071578 43 H 2.137780 7.850315 3.939594 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055816 46 H 4.260038 7.310676 6.159200 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757396 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731762 9.991247 7.242782 5.377121 42 H 11.087190 12.184134 13.834683 11.494198 9.442584 43 H 9.715103 11.114761 13.068670 11.478337 9.188123 44 H 5.965657 7.011475 8.965221 8.253499 6.074770 45 H 4.771476 5.428500 7.244069 6.627505 4.575432 46 H 5.813913 6.860716 8.424548 6.308432 3.967549 47 H 5.432659 7.011767 8.900366 7.515209 5.116878 48 H 6.732061 8.111575 9.907311 8.017848 5.634454 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510143 0.000000 45 H 4.539570 7.164289 6.067819 1.773145 0.000000 46 H 3.523812 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925604 6.014276 4.911071 4.845061 48 H 3.563134 5.188301 4.585999 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574176161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030103356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2915 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3201 390. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000195 -0.000003033 -0.000001845 2 9 -0.000000487 -0.000001616 -0.000000947 3 9 0.000002149 0.000002609 0.000001270 4 8 0.000000648 0.000000772 0.000000294 5 7 -0.000002177 0.000000762 0.000000756 6 7 -0.000002090 0.000001345 0.000001299 7 7 -0.000002823 0.000002050 0.000001840 8 7 0.000000416 -0.000000894 -0.000000652 9 7 0.000000087 0.000002023 0.000001203 10 6 -0.000002739 0.000002415 0.000001979 11 6 -0.000002352 0.000001186 0.000001191 12 6 -0.000001457 -0.000000458 -0.000000022 13 6 0.000000171 -0.000000135 -0.000000146 14 6 0.000000754 -0.000001315 -0.000000948 15 6 0.000002296 -0.000001106 -0.000001087 16 6 0.000000331 -0.000001653 -0.000001133 17 6 -0.000000398 -0.000002515 -0.000001604 18 6 0.000000005 -0.000001390 -0.000000805 19 6 0.000000265 0.000001352 0.000001014 20 6 0.000000036 -0.000000663 -0.000000390 21 6 -0.000000708 -0.000001012 -0.000000615 22 6 -0.000000651 -0.000000364 -0.000000112 23 6 -0.000000015 0.000000762 0.000000432 24 6 0.000000797 0.000001111 0.000000499 25 6 0.000000753 0.000000413 0.000000129 26 6 0.000000484 0.000000178 0.000000050 27 6 0.000001247 0.000001238 0.000000535 28 6 0.000001365 0.000001584 0.000000809 29 6 0.000001145 0.000000840 0.000000322 30 6 0.000000500 -0.000000251 -0.000000251 31 6 0.000000072 -0.000000516 -0.000000363 32 1 -0.000003017 0.000003060 0.000002456 33 1 -0.000002313 0.000000693 0.000000845 34 1 0.000000583 0.000000396 0.000000270 35 1 0.000000335 -0.000001982 -0.000001333 36 1 -0.000000658 -0.000003137 -0.000001875 37 1 -0.000001283 -0.000001858 -0.000000960 38 1 -0.000001213 -0.000000653 -0.000000190 39 1 0.000001390 0.000001929 0.000001006 40 1 0.000001329 0.000000713 0.000000212 41 1 0.000001449 0.000001834 0.000000918 42 1 0.000001353 0.000001117 0.000000491 43 1 0.000000140 -0.000000840 -0.000000553 44 1 -0.000001855 -0.000001018 -0.000000369 45 1 -0.000001710 -0.000000599 -0.000000067 46 1 0.000002717 -0.000000443 -0.000000755 47 1 0.000002723 -0.000001954 -0.000001715 48 1 0.000002599 -0.000000974 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000027 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -5.14D-11 DEPred=-4.28D-12 R= 1.20D+01 Trust test= 1.20D+01 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.25249564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.165085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984564 6.706577 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082879 11.160503 5.095208 6 7 0 2.109130 10.876173 5.923563 7 7 0 2.699875 12.491265 4.453075 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814890 4.263588 11.912351 10 6 0 3.051018 11.701035 5.500378 11 6 0 1.453044 12.115845 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322158 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296840 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251684 5.350559 8.964497 25 6 0 1.295000 5.914456 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739064 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024543 11.737383 5.970422 33 1 0 0.791152 12.502623 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104591 8.979829 37 1 0 -0.985638 6.851692 10.484774 38 1 0 0.697454 5.832040 11.965098 39 1 0 3.163565 4.934055 8.548898 40 1 0 1.454361 5.936677 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529215 11.547649 0.425440 44 1 0 -0.975088 11.056992 4.874439 45 1 0 -0.276058 10.079112 6.177955 46 1 0 -0.498530 6.482906 3.651314 47 1 0 -2.273876 6.495020 3.601592 48 1 0 -1.346507 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857452 5.491190 2.828180 0.000000 6 N 5.918662 5.158675 6.044072 3.047586 1.349151 7 N 7.604247 5.267274 5.338008 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619547 13.022889 8.918357 10.074957 10 C 7.199029 5.799406 5.911980 3.990907 2.080843 11 C 6.558805 3.964818 5.037616 3.754223 1.344717 12 C 4.052404 3.005696 5.794458 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802890 5.648843 2.946972 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250791 17 C 1.714922 6.302492 9.520255 4.940031 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667905 10.762676 5.995793 6.960608 22 C 6.075047 9.888370 11.539432 6.874198 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916706 24 C 6.290301 9.249897 9.820769 5.529118 7.077637 25 C 4.973003 7.936147 8.906646 4.399958 6.066408 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572524 28 C 7.602523 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045399 30 C 6.926737 2.346904 3.614158 4.797021 4.627947 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994055 6.873600 6.522670 4.708325 3.122848 33 H 6.728609 3.344499 4.855366 4.247168 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214653 10.599992 6.001378 6.793488 37 H 4.426877 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579999 7.892962 8.702670 39 H 7.115643 9.692815 9.657543 5.724754 7.417943 40 H 4.911213 7.321517 7.914566 3.567136 5.593977 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368712 2.559799 4.514153 5.767060 5.364667 44 H 4.108300 2.313100 6.128543 3.364951 2.072361 45 H 3.472938 3.844878 6.735543 2.717476 2.046572 46 H 4.221834 4.646542 5.538149 2.604292 5.144472 47 H 3.518558 4.379206 6.626857 3.933374 5.938470 48 H 4.646111 3.475036 4.927586 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083032 11.161484 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849493 0.000000 11 C 2.203381 1.322076 5.622093 11.240245 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879927 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317606 18 C 5.207994 7.321523 1.376173 6.856095 6.512309 19 C 8.153607 10.291448 6.471178 1.163359 9.006914 20 C 5.575685 7.805400 2.454857 5.389448 6.798418 21 C 6.462753 8.719626 3.724413 4.831542 7.648994 22 C 7.175665 9.430198 4.867730 3.509058 8.251542 23 C 7.107260 9.311233 5.075044 2.592278 8.082068 24 C 6.308725 8.458338 4.238823 3.509268 7.277884 25 C 5.492562 7.666718 2.858268 4.832168 6.595829 26 C 3.956522 4.229981 4.394268 11.252933 4.540604 27 C 4.285076 4.257635 5.156894 11.401961 4.591658 28 C 5.348992 4.780763 6.511810 12.710868 5.401271 29 C 6.049617 5.253057 7.185873 13.809296 6.093119 30 C 5.821916 5.226244 6.663021 13.695084 6.053929 31 C 4.845259 4.734377 5.331328 12.482712 5.328024 32 H 2.100639 2.150680 6.335917 9.550292 1.081672 33 H 3.230915 2.150446 6.104128 12.182906 3.146765 34 H 3.244098 4.993195 1.871397 8.084035 4.359060 35 H 5.084491 6.084801 3.317761 10.924846 6.118858 36 H 6.861126 8.893527 3.349020 7.722133 8.170940 37 H 6.824858 9.042632 4.066018 5.637493 8.040828 38 H 7.996015 10.236477 5.828107 3.490162 9.043062 39 H 6.581260 8.608263 4.881062 3.490926 7.422812 40 H 5.110988 7.163637 2.511486 5.648211 6.181760 41 H 4.071539 4.329649 4.902120 10.586247 4.387266 42 H 6.986703 5.958495 8.262183 14.807140 6.900436 43 H 6.627050 5.915864 7.425732 14.613902 6.837913 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134521 3.762868 46 H 5.591404 6.853684 2.959011 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620006 4.331805 4.226513 3.661932 4.345186 19 C 10.282005 8.883466 8.850534 8.888886 9.227825 20 C 7.321859 5.299507 5.225499 4.916064 5.463555 21 C 8.296076 6.323455 6.462046 6.129622 6.763636 22 C 9.167533 7.399492 7.522732 7.323844 7.871838 23 C 9.170499 7.597958 7.554992 7.514543 7.902718 24 C 8.299207 6.772827 6.532834 6.569519 6.830924 25 C 7.332781 5.582695 5.284214 5.209738 5.523336 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558815 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821452 34 H 4.365950 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170135 1.093037 2.158187 36 H 8.081201 5.685937 5.840072 4.953262 5.697631 37 H 8.535374 6.468685 6.753616 6.299210 7.052410 38 H 9.998890 8.254128 8.482633 8.257794 8.857622 39 H 8.556082 7.242485 6.880338 7.045018 7.164364 40 H 6.799409 5.117501 4.578755 4.582177 4.735833 41 H 3.864722 3.802703 2.723000 3.875160 3.838159 42 H 5.317818 6.094001 5.431359 6.189485 6.109396 43 H 4.862890 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759475 7.928175 7.032812 8.803450 7.107665 33 H 5.676758 7.563824 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631246 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510145 8.765871 8.639109 13.541961 9.826087 44 H 3.358994 5.079767 4.953013 9.799768 6.063341 45 H 2.559328 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797672 4.168665 8.517683 5.050024 47 H 2.702897 4.532629 4.420900 9.432834 5.596718 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849219 6.649390 27 C 8.626735 9.520289 9.268235 8.057034 6.988832 28 C 10.013032 10.904580 10.627078 9.395077 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291148 9.073515 31 C 8.911919 10.034643 10.110672 9.076485 7.823902 32 H 7.867487 8.299755 8.023405 7.273172 6.785182 33 H 9.013150 9.971210 10.031269 9.140908 8.092066 34 H 5.029530 5.920310 5.767780 4.661057 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951184 8.567421 7.305166 6.340694 42 H 11.858642 12.838865 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956586 44 H 7.008894 8.164277 8.484997 7.726836 6.498064 45 H 5.334525 6.432030 6.740162 6.042641 4.862034 46 H 6.414540 7.393458 7.255440 6.088990 4.861676 47 H 6.811018 7.960332 8.092213 7.109939 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506526 5.411239 6.186115 6.971236 7.045928 33 H 3.029894 3.510059 3.877446 3.859462 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924618 12.764095 12.310551 39 H 8.075058 8.096467 9.378560 10.519682 10.509934 40 H 5.840171 6.067125 7.410107 8.421897 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257615 47 H 4.009170 4.748934 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937441 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733379 8.487897 5.171035 5.219397 37 H 9.082573 8.327741 9.187009 5.558393 6.815493 38 H 10.966876 9.048687 10.807320 6.942561 8.936772 39 H 9.374148 7.326328 9.422427 4.961486 8.060639 40 H 7.073697 6.437734 7.516882 2.702937 5.604249 41 H 3.371253 5.057003 4.095721 3.176298 4.531471 42 H 3.392062 7.728160 4.621494 6.934235 6.071579 43 H 2.137780 7.850290 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683800 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055820 46 H 4.260039 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079506 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242790 5.377133 42 H 11.087190 12.184125 13.834675 11.494206 9.442593 43 H 9.715101 11.114752 13.068663 11.478344 9.188130 44 H 5.965646 7.011456 8.965209 8.253511 6.074782 45 H 4.771471 5.428484 7.244058 6.627517 4.575449 46 H 5.813916 6.860718 8.424548 6.308423 3.967539 47 H 5.432664 7.011774 8.900370 7.515199 5.116866 48 H 6.732064 8.111576 9.907311 8.017842 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539567 7.164288 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092635 4.758718 4.400694 47 H 4.916960 6.925608 6.014277 4.911067 4.845064 48 H 3.563138 5.188306 4.586000 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574681451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030608427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000009 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1104 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3132 1476. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000220 -0.000003004 -0.000001908 2 9 -0.000000527 -0.000001593 -0.000000914 3 9 0.000002070 0.000002611 0.000001315 4 8 0.000000616 0.000000729 0.000000435 5 7 -0.000001942 0.000000707 0.000000739 6 7 -0.000002323 0.000001505 0.000001404 7 7 -0.000002945 0.000002254 0.000001838 8 7 0.000000492 -0.000000886 -0.000000621 9 7 0.000000186 0.000001978 0.000001296 10 6 -0.000002716 0.000002161 0.000001935 11 6 -0.000002358 0.000001110 0.000001063 12 6 -0.000001419 -0.000000293 0.000000058 13 6 0.000000086 -0.000000212 -0.000000106 14 6 0.000000770 -0.000001286 -0.000000977 15 6 0.000002296 -0.000001207 -0.000001185 16 6 0.000000356 -0.000001579 -0.000001083 17 6 -0.000000316 -0.000002567 -0.000001519 18 6 0.000000011 -0.000001379 -0.000000910 19 6 -0.000000068 0.000001518 0.000000732 20 6 0.000000026 -0.000000661 -0.000000476 21 6 -0.000000655 -0.000001084 -0.000000467 22 6 -0.000000654 -0.000000371 -0.000000124 23 6 0.000000176 0.000000685 0.000000455 24 6 0.000000812 0.000001108 0.000000657 25 6 0.000000797 0.000000426 0.000000151 26 6 0.000000521 0.000000159 -0.000000008 27 6 0.000001112 0.000001252 0.000000626 28 6 0.000001546 0.000001554 0.000000667 29 6 0.000001099 0.000000833 0.000000364 30 6 0.000000406 -0.000000224 -0.000000217 31 6 0.000000218 -0.000000577 -0.000000393 32 1 -0.000002994 0.000003063 0.000002489 33 1 -0.000002272 0.000000658 0.000000854 34 1 0.000000518 0.000000510 0.000000118 35 1 0.000000371 -0.000002001 -0.000001321 36 1 -0.000000731 -0.000003132 -0.000001871 37 1 -0.000001309 -0.000001882 -0.000000959 38 1 -0.000001240 -0.000000665 -0.000000226 39 1 0.000001376 0.000001972 0.000000988 40 1 0.000001345 0.000000720 0.000000224 41 1 0.000001457 0.000001833 0.000000909 42 1 0.000001365 0.000001119 0.000000461 43 1 0.000000157 -0.000000834 -0.000000561 44 1 -0.000001823 -0.000001030 -0.000000295 45 1 -0.000001708 -0.000000657 -0.000000119 46 1 0.000002709 -0.000000437 -0.000000749 47 1 0.000002732 -0.000001928 -0.000001703 48 1 0.000002594 -0.000000975 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000033 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 7.50D-11 DEPred=-4.17D-12 R=-1.80D+01 Trust test=-1.80D+01 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.28562886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 -0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 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0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.936411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796827 2.824171 3 9 0 2.464212 9.475790 0.054676 4 8 0 1.049263 8.394193 4.507853 5 7 0 1.082886 11.160498 5.095212 6 7 0 2.109124 10.876172 5.923584 7 7 0 2.699899 12.491243 4.453086 8 7 0 -0.529462 7.361485 6.476718 9 7 0 3.814895 4.263601 11.912353 10 6 0 3.051022 11.701022 5.500403 11 6 0 1.453069 12.115828 4.224251 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387621 8.322163 4.372803 15 6 0 -1.376698 7.099895 3.447590 16 6 0 -1.519711 7.874382 5.800287 17 6 0 -2.201391 7.296834 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735898 11.210894 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089885 6.417056 10.052482 22 6 0 0.857215 5.852474 10.892011 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251699 5.350589 8.964499 25 6 0 1.295014 5.914482 8.134174 26 6 0 0.063129 9.644428 2.769077 27 6 0 1.203938 9.323244 2.033704 28 6 0 1.350978 9.800099 0.739056 29 6 0 0.394709 10.599310 0.128557 30 6 0 -0.748832 10.926074 0.851646 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024541 11.737369 5.970460 33 1 0 0.791190 12.502601 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104581 8.979824 37 1 0 -0.985658 6.851654 10.484770 38 1 0 0.697436 5.832007 11.965094 39 1 0 3.163589 4.934104 8.548902 40 1 0 1.454384 5.936719 7.061482 41 1 0 1.972790 8.705779 2.481424 42 1 0 0.543986 10.955174 -0.885127 43 1 0 -1.529221 11.547652 0.425439 44 1 0 -0.975081 11.057001 4.874436 45 1 0 -0.276062 10.079115 6.177953 46 1 0 -0.498535 6.482910 3.651312 47 1 0 -2.273881 6.495025 3.601593 48 1 0 -1.346514 7.412872 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241511 4.796115 0.000000 5 N 5.414367 3.857457 5.491202 2.828173 0.000000 6 N 5.918657 5.158682 6.044108 3.047592 1.349151 7 N 7.604253 5.267288 5.338025 4.417399 2.190419 8 N 2.553787 5.229362 7.394254 2.726772 4.352094 9 N 9.344814 12.619546 13.022893 8.918359 10.074943 10 C 7.199027 5.799417 5.912017 3.990904 2.080843 11 C 6.558815 3.964830 5.037615 3.754205 1.344717 12 C 4.052412 3.005694 5.794462 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744831 3.802892 5.648835 2.946974 5.025208 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302496 9.520254 4.940033 5.875122 18 C 2.541726 6.310524 8.754308 4.025745 5.293922 19 C 8.184067 11.505282 12.133928 7.885543 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988813 21 C 4.700435 8.667913 10.762685 5.995802 6.960615 22 C 6.075046 9.888376 11.539441 6.874205 7.863138 23 C 6.759568 10.151874 11.111768 6.676145 7.916694 24 C 6.290302 9.249891 9.820764 5.529112 7.077610 25 C 4.973004 7.936141 8.906639 4.399950 6.066381 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572532 28 C 7.602522 4.082106 1.346418 4.033787 4.571504 29 C 7.848566 3.620325 2.355970 4.946637 5.045412 30 C 6.926738 2.346904 3.614158 4.797022 4.627958 31 C 5.594080 1.355625 4.073139 3.684588 3.621770 32 H 7.994048 6.873612 6.522719 4.708325 3.122847 33 H 6.728627 3.344512 4.855341 4.247144 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237579 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793492 37 H 4.426876 8.677929 11.294891 6.499528 7.203635 38 H 6.776609 10.749757 12.580012 7.892973 8.702682 39 H 7.115645 9.692806 9.657532 5.724742 7.417903 40 H 4.911216 7.321506 7.914550 3.567116 5.593934 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008080 43 H 7.368714 2.559799 4.514153 5.767061 5.364678 44 H 4.108316 2.313098 6.128544 3.364951 2.072362 45 H 3.472942 3.844873 6.735548 2.717477 2.046571 46 H 4.221829 4.646544 5.538140 2.604293 5.144470 47 H 3.518549 4.379209 6.626848 3.933374 5.938469 48 H 4.646106 3.475039 4.927577 3.338098 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429572 6.390483 0.000000 9 N 9.083011 11.161450 7.616853 0.000000 10 C 1.321603 1.358164 5.710047 9.849458 0.000000 11 C 2.203381 1.322076 5.622083 11.240222 2.086644 12 C 2.430592 3.595027 3.343742 9.959105 3.466848 13 C 3.268313 4.342520 2.936185 9.932448 4.233660 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704539 6.833469 3.156240 10.327120 6.707393 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001863 2.305017 7.760174 7.317597 18 C 5.207981 7.321512 1.376174 6.856096 6.512293 19 C 8.153586 10.291416 6.471179 1.163359 9.006880 20 C 5.575667 7.805381 2.454857 5.389448 6.798395 21 C 6.462751 8.719626 3.724415 4.831541 7.648988 22 C 7.175659 9.430191 4.867731 3.509057 8.251530 23 C 7.107239 9.311204 5.075045 2.592278 8.082037 24 C 6.308689 8.458291 4.238822 3.509268 7.277835 25 C 5.492526 7.666674 2.858267 4.832168 6.595783 26 C 3.956539 4.229988 4.394268 11.252934 4.540620 27 C 4.285104 4.257643 5.156893 11.401964 4.591683 28 C 5.349024 4.780781 6.511809 12.710872 5.401304 29 C 6.049646 5.253081 7.185871 13.809298 6.093152 30 C 5.821938 5.226267 6.663021 13.695086 6.053956 31 C 4.845275 4.734393 5.331328 12.482713 5.328042 32 H 2.100639 2.150681 6.335898 9.550249 1.081672 33 H 3.230915 2.150446 6.104120 12.182887 3.146765 34 H 3.244094 4.993178 1.871395 8.084037 4.359049 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861117 8.893529 3.349020 7.722134 8.170932 37 H 6.824869 9.042649 4.066021 5.637492 8.040838 38 H 7.996018 10.236481 5.828109 3.490161 9.043060 39 H 6.581213 8.608198 4.881061 3.490927 7.422749 40 H 5.110938 7.163576 2.511484 5.648211 6.181699 41 H 4.071567 4.329651 4.902118 10.586251 4.387288 42 H 6.986734 5.958522 8.262182 14.807143 6.900472 43 H 6.627069 5.915890 7.425732 14.613903 6.837939 44 H 3.262780 3.967375 4.052495 10.891576 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762864 46 H 5.591409 6.853677 2.959015 9.579969 6.576259 47 H 6.617916 7.836973 3.472764 10.541403 7.685212 48 H 6.028823 6.809968 4.157435 11.270754 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324812 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162905 4.732667 4.781258 3.914684 4.691802 18 C 6.620002 4.331808 4.226515 3.661933 4.345186 19 C 10.281984 8.883464 8.850535 8.888887 9.227829 20 C 7.321849 5.299509 5.225501 4.916065 5.463557 21 C 8.296083 6.323468 6.462055 6.129625 6.763635 22 C 9.167534 7.399503 7.522739 7.323847 7.871838 23 C 9.170480 7.597958 7.554993 7.514544 7.902722 24 C 8.299170 6.772815 6.532828 6.569519 6.830931 25 C 7.332746 5.582682 5.284207 5.209737 5.523343 26 C 3.187050 2.502835 1.520207 2.534757 3.001355 27 C 3.557962 3.558818 2.529397 3.631766 3.688094 28 C 4.185643 4.691623 3.804264 4.784176 4.697604 29 C 4.493847 5.048854 4.347037 5.135731 5.138071 30 C 4.199803 4.366738 3.844403 4.425715 4.666132 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596032 7.552776 33 H 1.080664 2.847510 3.526871 4.801229 5.821443 34 H 4.365932 2.663780 1.921353 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685946 5.840075 4.953261 5.697626 37 H 8.535398 6.468709 6.753631 6.299215 7.052407 38 H 9.998902 8.254145 8.482644 8.257798 8.857621 39 H 8.556030 7.242465 6.880327 7.045017 7.164373 40 H 6.799358 5.117476 4.578740 4.582175 4.735843 41 H 3.864711 3.802707 2.723001 3.875157 3.838152 42 H 5.317828 6.094004 5.431359 6.189482 6.109390 43 H 4.862906 5.049458 4.694525 5.099561 5.379518 44 H 2.727594 1.090503 2.193518 2.810900 4.225621 45 H 3.309840 1.091113 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977075 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514052 6.830261 6.574604 11.406288 7.713078 32 H 6.759465 7.928160 7.032792 8.803408 7.107636 33 H 5.676759 7.563837 7.156548 11.194097 8.009232 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541962 9.826088 44 H 3.359000 5.079780 4.953021 9.799769 6.063346 45 H 2.559325 3.872745 3.486411 8.044743 4.415804 46 H 2.756281 4.797669 4.168665 8.517689 5.050026 47 H 2.702896 4.532622 4.420898 9.432837 5.596718 48 H 3.435155 5.726815 5.396808 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967893 8.999530 8.949006 7.849213 6.649383 27 C 8.626744 9.520298 9.268237 8.057029 6.988825 28 C 10.013040 10.904589 10.627080 9.395071 8.353977 29 C 10.780091 11.772779 11.621965 10.443724 9.319231 30 C 10.267465 11.363527 11.376713 10.291143 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823896 32 H 7.867473 8.299736 8.023366 7.273116 6.785130 33 H 9.013162 9.971216 10.031254 9.140875 8.092035 34 H 5.029538 5.920318 5.767782 4.661052 3.470597 35 H 6.797985 8.064120 8.383644 7.524491 6.151324 36 H 2.940051 4.261549 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951192 8.567424 7.305160 6.340686 42 H 11.858651 12.838873 12.658546 11.460489 10.359556 43 H 11.003394 12.152336 12.248318 11.207788 9.956581 44 H 7.008910 8.164290 8.484999 7.726828 6.498055 45 H 5.334540 6.432042 6.740162 6.042630 4.862021 46 H 6.414539 7.393459 7.255445 6.088998 4.861685 47 H 6.811012 7.960329 8.092217 7.109949 5.798131 48 H 7.817978 8.910326 8.888744 7.764266 6.488124 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506546 5.411271 6.186157 6.971276 7.045960 33 H 3.029878 3.510034 3.877424 3.859451 3.416729 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272331 9.073236 10.446633 11.099617 10.462030 38 H 9.975150 10.539345 11.924631 12.764107 12.310562 39 H 8.075047 8.096455 9.378548 10.519671 10.509924 40 H 5.840156 6.067109 7.410092 8.421883 8.264979 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960764 4.031274 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785988 5.491123 5.257612 47 H 4.009169 4.748929 5.679546 6.002375 5.433432 48 H 2.665079 3.207647 3.966904 4.283434 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362695 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986968 4.937420 0.000000 35 H 2.822265 7.099926 4.713165 3.478063 0.000000 36 H 7.829449 8.733363 8.487914 5.171036 5.219397 37 H 9.082587 8.327743 9.187039 5.558405 6.815498 38 H 10.966887 9.048678 10.807336 6.942571 8.936775 39 H 9.374138 7.326256 9.422377 4.961476 8.060637 40 H 7.073685 6.437669 7.516834 2.702919 5.604246 41 H 3.371253 5.057034 4.095691 3.176298 4.531468 42 H 3.392062 7.728206 4.621484 6.934235 6.071577 43 H 2.137780 7.850320 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683811 3.641946 2.564588 45 H 4.096522 4.613897 3.792836 2.552914 3.055815 46 H 4.260038 7.310678 6.159196 2.615241 3.063802 47 H 4.433247 8.530171 6.745736 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991251 7.242778 5.377115 42 H 11.087191 12.184139 13.834687 11.494195 9.442579 43 H 9.715104 11.114766 13.068674 11.478334 9.188119 44 H 5.965661 7.011484 8.965228 8.253494 6.074764 45 H 4.771479 5.428509 7.244076 6.627499 4.575425 46 H 5.813911 6.860715 8.424547 6.308435 3.967553 47 H 5.432656 7.011763 8.900363 7.515213 5.116883 48 H 6.732059 8.111574 9.907311 8.017850 5.634456 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510143 0.000000 45 H 4.539572 7.164290 6.067819 1.773145 0.000000 46 H 3.523810 6.455019 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911072 4.845060 48 H 3.563132 5.188299 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573392683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029319944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000014 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 95. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 95. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 -0.000003028 -0.000001863 2 9 -0.000000459 -0.000001626 -0.000000963 3 9 0.000002175 0.000002605 0.000001249 4 8 0.000000630 0.000000785 0.000000266 5 7 -0.000002172 0.000000753 0.000000779 6 7 -0.000002104 0.000001380 0.000001193 7 7 -0.000002750 0.000002093 0.000001757 8 7 0.000000341 -0.000000869 -0.000000653 9 7 0.000000091 0.000002019 0.000001205 10 6 -0.000002768 0.000002362 0.000002099 11 6 -0.000002425 0.000001124 0.000001277 12 6 -0.000001435 -0.000000467 -0.000000030 13 6 0.000000200 -0.000000088 -0.000000171 14 6 0.000000734 -0.000001322 -0.000000928 15 6 0.000002303 -0.000001085 -0.000001065 16 6 0.000000390 -0.000001702 -0.000001103 17 6 -0.000000423 -0.000002508 -0.000001604 18 6 0.000000066 -0.000001391 -0.000000871 19 6 0.000000227 0.000001380 0.000000978 20 6 0.000000037 -0.000000665 -0.000000373 21 6 -0.000000726 -0.000001000 -0.000000625 22 6 -0.000000581 -0.000000399 -0.000000126 23 6 -0.000000010 0.000000754 0.000000470 24 6 0.000000781 0.000001117 0.000000524 25 6 0.000000772 0.000000399 0.000000118 26 6 0.000000466 0.000000187 0.000000052 27 6 0.000001236 0.000001241 0.000000551 28 6 0.000001356 0.000001569 0.000000850 29 6 0.000001139 0.000000856 0.000000292 30 6 0.000000496 -0.000000253 -0.000000239 31 6 0.000000070 -0.000000531 -0.000000322 32 1 -0.000002994 0.000003077 0.000002450 33 1 -0.000002317 0.000000705 0.000000827 34 1 0.000000606 0.000000370 0.000000299 35 1 0.000000332 -0.000001985 -0.000001337 36 1 -0.000000655 -0.000003145 -0.000001849 37 1 -0.000001293 -0.000001852 -0.000000964 38 1 -0.000001223 -0.000000651 -0.000000194 39 1 0.000001383 0.000001936 0.000001005 40 1 0.000001321 0.000000721 0.000000217 41 1 0.000001448 0.000001836 0.000000914 42 1 0.000001354 0.000001119 0.000000487 43 1 0.000000137 -0.000000839 -0.000000556 44 1 -0.000001855 -0.000001021 -0.000000381 45 1 -0.000001709 -0.000000577 -0.000000081 46 1 0.000002710 -0.000000443 -0.000000760 47 1 0.000002720 -0.000001965 -0.000001721 48 1 0.000002599 -0.000000978 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000030 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -7.09D-11 DEPred=-7.94D-12 R= 8.94D+00 Trust test= 8.94D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.42591144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.369114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464224 9.475801 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109129 10.876172 5.923567 7 7 0 2.699881 12.491259 4.453077 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263592 11.912351 10 6 0 3.051020 11.701031 5.500383 11 6 0 1.453051 12.115841 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376695 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296838 8.062146 18 6 0 -0.888186 7.035689 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089878 6.417068 10.052484 22 6 0 0.857221 5.852484 10.892013 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251688 5.350569 8.964498 25 6 0 1.295005 5.914464 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323247 2.033709 28 6 0 1.350987 9.800105 0.739062 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024543 11.737378 5.970430 33 1 0 0.791162 12.502618 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956946 4.125578 36 1 0 -2.739526 7.104587 8.979828 37 1 0 -0.985645 6.851679 10.484773 38 1 0 0.697448 5.832029 11.965097 39 1 0 3.163573 4.934071 8.548899 40 1 0 1.454368 5.936691 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 -0.975086 11.056994 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498532 6.482908 3.651313 47 1 0 -2.273878 6.495022 3.601592 48 1 0 -1.346510 7.412869 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414364 3.857453 5.491193 2.828178 0.000000 6 N 5.918663 5.158677 6.044080 3.047587 1.349151 7 N 7.604250 5.267277 5.338011 4.417409 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074953 10 C 7.199030 5.799409 5.911988 3.990906 2.080843 11 C 6.558809 3.964821 5.037616 3.754219 1.344717 12 C 4.052408 3.005695 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744834 3.802890 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302494 9.520255 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505281 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667908 10.762679 5.995796 6.960611 22 C 6.075047 9.888372 11.539434 6.874200 7.863137 23 C 6.759568 10.151874 11.111766 6.676144 7.916703 24 C 6.290301 9.249895 9.820767 5.529116 7.077629 25 C 4.973003 7.936145 8.906644 4.399956 6.066400 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626400 2.351194 2.647351 3.572526 28 C 7.602523 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594078 1.355625 4.073139 3.684588 3.621764 32 H 7.994055 6.873603 6.522681 4.708324 3.122848 33 H 6.728615 3.344502 4.855360 4.247162 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244495 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001379 6.793490 37 H 4.426877 8.677920 11.294881 6.499519 7.203621 38 H 6.776610 10.749750 12.580003 7.892965 8.702675 39 H 7.115644 9.692812 9.657539 5.724750 7.417931 40 H 4.911214 7.321513 7.914560 3.567129 5.593963 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108306 2.313099 6.128542 3.364951 2.072361 45 H 3.472940 3.844876 6.735544 2.717477 2.046572 46 H 4.221832 4.646542 5.538146 2.604293 5.144471 47 H 3.518555 4.379206 6.626855 3.933374 5.938470 48 H 4.646109 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083026 11.161475 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849483 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268308 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711098 6.398087 1.304306 8.879927 5.968650 17 C 5.997144 8.001866 2.305017 7.760174 7.317605 18 C 5.207991 7.321521 1.376173 6.856095 6.512305 19 C 8.153601 10.291440 6.471179 1.163359 9.006905 20 C 5.575681 7.805395 2.454857 5.389448 6.798412 21 C 6.462754 8.719628 3.724413 4.831542 7.648995 22 C 7.175665 9.430198 4.867730 3.509057 8.251540 23 C 7.107255 9.311225 5.075044 2.592278 8.082060 24 C 6.308714 8.458325 4.238823 3.509268 7.277870 25 C 5.492552 7.666706 2.858268 4.832167 6.595816 26 C 3.956526 4.229982 4.394268 11.252932 4.540607 27 C 4.285083 4.257636 5.156893 11.401961 4.591663 28 C 5.348999 4.780766 6.511810 12.710869 5.401278 29 C 6.049624 5.253062 7.185872 13.809296 6.093126 30 C 5.821921 5.226249 6.663021 13.695084 6.053935 31 C 4.845263 4.734381 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550280 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861126 8.893529 3.349020 7.722133 8.170939 37 H 6.824864 9.042639 4.066019 5.637492 8.040834 38 H 7.996018 10.236480 5.828108 3.490162 9.043064 39 H 6.581245 8.608243 4.881062 3.490926 7.422793 40 H 5.110972 7.163618 2.511485 5.648211 6.181742 41 H 4.071545 4.329649 4.902119 10.586248 4.387271 42 H 6.986710 5.958501 8.262183 14.807140 6.900444 43 H 6.627054 5.915870 7.425732 14.613902 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959013 9.579965 6.576259 47 H 6.617915 7.836975 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732663 4.781256 3.914684 4.691805 18 C 6.620005 4.331807 4.226514 3.661933 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225499 4.916064 5.463556 21 C 8.296079 6.323459 6.462048 6.129623 6.763635 22 C 9.167534 7.399496 7.522734 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299196 6.772823 6.532831 6.569519 6.830927 25 C 7.332771 5.582690 5.284211 5.209738 5.523338 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081205 5.685941 5.840073 4.953262 5.697629 37 H 8.535383 6.468693 6.753621 6.299212 7.052409 38 H 9.998895 8.254134 8.482636 8.257795 8.857622 39 H 8.556066 7.242479 6.880334 7.045018 7.164367 40 H 6.799394 5.117493 4.578750 4.582176 4.735836 41 H 3.864719 3.802704 2.723001 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862894 5.049457 4.694525 5.099561 5.379518 44 H 2.727590 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692783 29 C 6.577140 8.977075 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830259 6.574603 11.406287 7.713077 32 H 6.759473 7.928173 7.032808 8.803439 7.107658 33 H 5.676759 7.563828 7.156548 11.194110 8.009236 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765872 8.639109 13.541960 9.826087 44 H 3.358996 5.079772 4.953015 9.799768 6.063343 45 H 2.559328 3.872743 3.486411 8.044742 4.415803 46 H 2.756281 4.797671 4.168665 8.517685 5.050025 47 H 2.702897 4.532626 4.420900 9.432835 5.596718 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949004 7.849216 6.649387 27 C 8.626737 9.520292 9.268236 8.057032 6.988830 28 C 10.013034 10.904583 10.627078 9.395074 8.353981 29 C 10.780086 11.772773 11.621964 10.443727 9.319235 30 C 10.267459 11.363522 11.376711 10.291146 9.073513 31 C 8.911922 10.034645 10.110672 9.076483 7.823900 32 H 7.867486 8.299752 8.023395 7.273156 6.785167 33 H 9.013154 9.971212 10.031265 9.140898 8.092057 34 H 5.029532 5.920312 5.767780 4.661055 3.470602 35 H 6.797983 8.064119 8.383643 7.524492 6.151325 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305163 6.340691 42 H 11.858645 12.838867 12.658545 11.460492 10.359560 43 H 11.003388 12.152331 12.248317 11.207791 9.956584 44 H 7.008899 8.164281 8.484998 7.726833 6.498061 45 H 5.334530 6.432034 6.740162 6.042637 4.862030 46 H 6.414540 7.393459 7.255442 6.088993 4.861680 47 H 6.811016 7.960331 8.092215 7.109942 5.798125 48 H 7.817978 8.910326 8.888741 7.764262 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411246 6.186125 6.971245 7.045935 33 H 3.029890 3.510053 3.877440 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289872 9.586883 10.019057 9.199671 37 H 8.272321 9.073226 10.446623 11.099607 10.462020 38 H 9.975142 10.539336 11.924621 12.764099 12.310554 39 H 8.075054 8.096462 9.378555 10.519678 10.509930 40 H 5.840166 6.067120 7.410102 8.421892 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785993 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733377 8.487903 5.171035 5.219397 37 H 9.082578 8.327745 9.187019 5.558397 6.815494 38 H 10.966879 9.048687 10.807326 6.942564 8.936773 39 H 9.374145 7.326306 9.422412 4.961482 8.060638 40 H 7.073693 6.437714 7.516868 2.702931 5.604248 41 H 3.371253 5.057010 4.095714 3.176298 4.531471 42 H 3.392062 7.728171 4.621491 6.934235 6.071579 43 H 2.137780 7.850297 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055818 46 H 4.260038 7.310676 6.159208 2.615240 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731757 9.991242 7.242785 5.377127 42 H 11.087191 12.184130 13.834679 11.494202 9.442588 43 H 9.715102 11.114756 13.068667 11.478340 9.188126 44 H 5.965652 7.011465 8.965215 8.253505 6.074776 45 H 4.771475 5.428492 7.244064 6.627511 4.575441 46 H 5.813914 6.860717 8.424548 6.308427 3.967544 47 H 5.432661 7.011771 8.900368 7.515204 5.116871 48 H 6.732062 8.111575 9.907311 8.017845 5.634450 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773146 0.000000 46 H 3.523815 6.455023 6.092634 4.758719 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845063 48 H 3.563137 5.188304 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574423760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030350799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000246 -0.000002998 -0.000001911 2 9 -0.000000528 -0.000001595 -0.000000920 3 9 0.000002077 0.000002614 0.000001310 4 8 0.000000590 0.000000723 0.000000433 5 7 -0.000001897 0.000000590 0.000000873 6 7 -0.000002430 0.000001553 0.000001275 7 7 -0.000002785 0.000002287 0.000001900 8 7 0.000000437 -0.000000878 -0.000000612 9 7 0.000000137 0.000002007 0.000001254 10 6 -0.000002714 0.000002180 0.000001910 11 6 -0.000002452 0.000001060 0.000001091 12 6 -0.000001387 -0.000000250 0.000000069 13 6 0.000000107 -0.000000197 -0.000000118 14 6 0.000000753 -0.000001298 -0.000000976 15 6 0.000002302 -0.000001193 -0.000001180 16 6 0.000000437 -0.000001602 -0.000001062 17 6 -0.000000334 -0.000002569 -0.000001484 18 6 0.000000052 -0.000001367 -0.000000984 19 6 0.000000154 0.000001388 0.000000925 20 6 0.000000023 -0.000000672 -0.000000444 21 6 -0.000000687 -0.000001057 -0.000000514 22 6 -0.000000768 -0.000000320 -0.000000081 23 6 0.000000111 0.000000720 0.000000396 24 6 0.000000821 0.000001118 0.000000516 25 6 0.000000760 0.000000441 0.000000131 26 6 0.000000514 0.000000160 -0.000000010 27 6 0.000001094 0.000001257 0.000000640 28 6 0.000001565 0.000001539 0.000000679 29 6 0.000001081 0.000000850 0.000000354 30 6 0.000000396 -0.000000224 -0.000000204 31 6 0.000000238 -0.000000594 -0.000000391 32 1 -0.000003003 0.000003065 0.000002477 33 1 -0.000002301 0.000000684 0.000000811 34 1 0.000000527 0.000000506 0.000000115 35 1 0.000000368 -0.000002003 -0.000001325 36 1 -0.000000725 -0.000003135 -0.000001872 37 1 -0.000001291 -0.000001883 -0.000000960 38 1 -0.000001227 -0.000000668 -0.000000193 39 1 0.000001397 0.000001952 0.000000996 40 1 0.000001342 0.000000716 0.000000238 41 1 0.000001460 0.000001834 0.000000905 42 1 0.000001369 0.000001120 0.000000456 43 1 0.000000158 -0.000000835 -0.000000564 44 1 -0.000001820 -0.000001038 -0.000000296 45 1 -0.000001713 -0.000000643 -0.000000133 46 1 0.000002707 -0.000000438 -0.000000751 47 1 0.000002732 -0.000001930 -0.000001705 48 1 0.000002595 -0.000000977 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000028 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 4.55D-12 DEPred=-4.37D-12 R=-1.04D+00 Trust test=-1.04D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.31615395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.324008D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796827 2.824171 3 9 0 2.464212 9.475791 0.054676 4 8 0 1.049262 8.394193 4.507853 5 7 0 1.082886 11.160497 5.095212 6 7 0 2.109123 10.876169 5.923586 7 7 0 2.699901 12.491240 4.453088 8 7 0 -0.529462 7.361485 6.476717 9 7 0 3.814896 4.263604 11.912353 10 6 0 3.051023 11.701019 5.500405 11 6 0 1.453071 12.115827 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322163 4.372803 15 6 0 -1.376699 7.099895 3.447590 16 6 0 -1.519712 7.874381 5.800286 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735900 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089885 6.417056 10.052482 22 6 0 0.857215 5.852475 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251699 5.350590 8.964499 25 6 0 1.295014 5.914483 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323244 2.033704 28 6 0 1.350978 9.800100 0.739056 29 6 0 0.394709 10.599310 0.128557 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737365 5.970463 33 1 0 0.791193 12.502601 3.462572 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104579 8.979823 37 1 0 -0.985658 6.851653 10.484770 38 1 0 0.697436 5.832008 11.965094 39 1 0 3.163590 4.934106 8.548902 40 1 0 1.454384 5.936721 7.061481 41 1 0 1.972790 8.705779 2.481424 42 1 0 0.543986 10.955174 -0.885127 43 1 0 -1.529221 11.547652 0.425439 44 1 0 -0.975081 11.057001 4.874435 45 1 0 -0.276063 10.079115 6.177952 46 1 0 -0.498536 6.482911 3.651311 47 1 0 -2.273882 6.495026 3.601593 48 1 0 -1.346515 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414368 3.857458 5.491202 2.828173 0.000000 6 N 5.918657 5.158682 6.044108 3.047591 1.349151 7 N 7.604254 5.267290 5.338025 4.417398 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022893 8.918359 10.074940 10 C 7.199027 5.799419 5.912017 3.990903 2.080843 11 C 6.558817 3.964832 5.037615 3.754204 1.344717 12 C 4.052413 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172740 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940033 5.875122 18 C 2.541727 6.310524 8.754308 4.025744 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078204 20 C 3.979944 7.583908 9.423986 4.683237 5.988811 21 C 4.700435 8.667913 10.762685 5.995802 6.960614 22 C 6.075046 9.888376 11.539441 6.874205 7.863136 23 C 6.759568 10.151874 11.111767 6.676145 7.916691 24 C 6.290302 9.249891 9.820763 5.529111 7.077607 25 C 4.973004 7.936141 8.906639 4.399950 6.066378 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572532 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994048 6.873614 6.522720 4.708324 3.122847 33 H 6.728629 3.344515 4.855340 4.247143 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237578 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001380 6.793492 37 H 4.426876 8.677929 11.294890 6.499528 7.203634 38 H 6.776609 10.749756 12.580012 7.892973 8.702680 39 H 7.115645 9.692805 9.657531 5.724741 7.417900 40 H 4.911216 7.321506 7.914549 3.567116 5.593931 41 H 6.561617 4.514828 2.592975 2.248645 3.694517 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368714 2.559799 4.514153 5.767061 5.364679 44 H 4.108318 2.313098 6.128543 3.364951 2.072362 45 H 3.472942 3.844872 6.735549 2.717478 2.046571 46 H 4.221828 4.646544 5.538140 2.604293 5.144469 47 H 3.518548 4.379209 6.626848 3.933374 5.938469 48 H 4.646105 3.475038 4.927578 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429570 6.390481 0.000000 9 N 9.083007 11.161445 7.616853 0.000000 10 C 1.321603 1.358164 5.710045 9.849452 0.000000 11 C 2.203381 1.322076 5.622081 11.240218 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268312 4.342520 2.936185 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711091 6.398082 1.304306 8.879927 5.968643 17 C 5.997134 8.001863 2.305017 7.760174 7.317596 18 C 5.207978 7.321510 1.376173 6.856096 6.512290 19 C 8.153582 10.291411 6.471179 1.163359 9.006875 20 C 5.575664 7.805378 2.454857 5.389449 6.798392 21 C 6.462748 8.719623 3.724415 4.831541 7.648985 22 C 7.175656 9.430187 4.867731 3.509057 8.251526 23 C 7.107236 9.311200 5.075045 2.592278 8.082032 24 C 6.308685 8.458286 4.238823 3.509268 7.277830 25 C 5.492522 7.666670 2.858267 4.832168 6.595779 26 C 3.956540 4.229989 4.394267 11.252934 4.540620 27 C 4.285104 4.257643 5.156892 11.401963 4.591683 28 C 5.349024 4.780781 6.511809 12.710871 5.401305 29 C 6.049647 5.253083 7.185871 13.809298 6.093154 30 C 5.821939 5.226269 6.663021 13.695086 6.053957 31 C 4.845276 4.734395 5.331328 12.482713 5.328044 32 H 2.100639 2.150681 6.335895 9.550241 1.081672 33 H 3.230915 2.150446 6.104119 12.182883 3.146765 34 H 3.244092 4.993176 1.871395 8.084037 4.359047 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861116 8.893528 3.349020 7.722134 8.170930 37 H 6.824867 9.042647 4.066021 5.637492 8.040835 38 H 7.996015 10.236478 5.828109 3.490161 9.043056 39 H 6.581208 8.608192 4.881061 3.490927 7.422743 40 H 5.110934 7.163572 2.511484 5.648211 6.181695 41 H 4.071567 4.329649 4.902118 10.586251 4.387288 42 H 6.986735 5.958524 8.262182 14.807142 6.900474 43 H 6.627070 5.915893 7.425731 14.613903 6.837941 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762864 46 H 5.591408 6.853676 2.959015 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028823 6.809968 4.157436 11.270755 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324812 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811229 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781258 3.914684 4.691802 18 C 6.620001 4.331808 4.226515 3.661933 4.345186 19 C 10.281980 8.883464 8.850535 8.888888 9.227830 20 C 7.321847 5.299509 5.225500 4.916065 5.463557 21 C 8.296081 6.323468 6.462054 6.129625 6.763635 22 C 9.167532 7.399502 7.522739 7.323847 7.871839 23 C 9.170477 7.597957 7.554992 7.514544 7.902723 24 C 8.299167 6.772814 6.532827 6.569519 6.830932 25 C 7.332744 5.582681 5.284206 5.209738 5.523343 26 C 3.187050 2.502835 1.520207 2.534758 3.001355 27 C 3.557962 3.558818 2.529397 3.631767 3.688094 28 C 4.185644 4.691622 3.804264 4.784177 4.697604 29 C 4.493849 5.048854 4.347037 5.135731 5.138071 30 C 4.199805 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526872 4.801230 5.821444 34 H 4.365931 2.663780 1.921354 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685946 5.840076 4.953261 5.697626 37 H 8.535397 6.468709 6.753631 6.299215 7.052407 38 H 9.998900 8.254144 8.482644 8.257798 8.857621 39 H 8.556026 7.242464 6.880326 7.045017 7.164374 40 H 6.799355 5.117475 4.578739 4.582175 4.735844 41 H 3.864710 3.802706 2.723001 3.875157 3.838153 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862908 5.049458 4.694525 5.099561 5.379517 44 H 2.727594 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875036 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713077 32 H 6.759463 7.928158 7.032789 8.803401 7.107632 33 H 5.676760 7.563837 7.156548 11.194094 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826088 44 H 3.359002 5.079782 4.953022 9.799768 6.063347 45 H 2.559325 3.872746 3.486412 8.044743 4.415804 46 H 2.756281 4.797669 4.168665 8.517690 5.050027 47 H 2.702896 4.532622 4.420899 9.432839 5.596719 48 H 3.435155 5.726815 5.396809 10.189073 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967893 8.999530 8.949005 7.849213 6.649383 27 C 8.626743 9.520297 9.268237 8.057028 6.988825 28 C 10.013040 10.904589 10.627079 9.395071 8.353976 29 C 10.780091 11.772779 11.621965 10.443723 9.319230 30 C 10.267465 11.363527 11.376712 10.291142 9.073509 31 C 8.911927 10.034650 10.110673 9.076479 7.823896 32 H 7.867469 8.299731 8.023360 7.273109 6.785125 33 H 9.013161 9.971214 10.031252 9.140872 8.092033 34 H 5.029538 5.920317 5.767781 4.661051 3.470597 35 H 6.797984 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951192 8.567423 7.305159 6.340686 42 H 11.858651 12.838872 12.658546 11.460488 10.359556 43 H 11.003393 12.152336 12.248318 11.207787 9.956580 44 H 7.008911 8.164290 8.484999 7.726827 6.498055 45 H 5.334540 6.432042 6.740162 6.042630 4.862021 46 H 6.414540 7.393460 7.255446 6.089000 4.861686 47 H 6.811012 7.960329 8.092218 7.109950 5.798133 48 H 7.817979 8.910327 8.888744 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506546 5.411271 6.186159 6.971278 7.045962 33 H 3.029879 3.510033 3.877424 3.859452 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272331 9.073235 10.446633 11.099617 10.462030 38 H 9.975150 10.539344 11.924630 12.764107 12.310562 39 H 8.075046 8.096454 9.378548 10.519670 10.509923 40 H 5.840156 6.067109 7.410092 8.421882 8.264979 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785988 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283434 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362696 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986966 4.937420 0.000000 35 H 2.822265 7.099925 4.713167 3.478063 0.000000 36 H 7.829450 8.733362 8.487915 5.171036 5.219397 37 H 9.082587 8.327740 9.187038 5.558405 6.815497 38 H 10.966886 9.048673 10.807335 6.942571 8.936775 39 H 9.374137 7.326248 9.422374 4.961476 8.060637 40 H 7.073685 6.437663 7.516832 2.702918 5.604246 41 H 3.371253 5.057034 4.095690 3.176298 4.531469 42 H 3.392062 7.728208 4.621485 6.934235 6.071577 43 H 2.137780 7.850322 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683810 3.641946 2.564589 45 H 4.096521 4.613897 3.792836 2.552914 3.055814 46 H 4.260037 7.310676 6.159196 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621631 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462488 0.000000 39 H 6.304241 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731766 9.991251 7.242777 5.377114 42 H 11.087191 12.184139 13.834687 11.494194 9.442579 43 H 9.715104 11.114765 13.068674 11.478333 9.188118 44 H 5.965663 7.011485 8.965228 8.253493 6.074763 45 H 4.771479 5.428509 7.244076 6.627499 4.575424 46 H 5.813911 6.860715 8.424548 6.308436 3.967554 47 H 5.432655 7.011763 8.900364 7.515215 5.116884 48 H 6.732059 8.111574 9.907312 8.017851 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510142 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523810 6.455019 6.092633 4.758722 4.400693 47 H 4.916954 6.925602 6.014276 4.911072 4.845060 48 H 3.563133 5.188299 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573782600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029709862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000009 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2951. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3421 1023. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000192 -0.000003035 -0.000001846 2 9 -0.000000492 -0.000001618 -0.000000946 3 9 0.000002147 0.000002612 0.000001271 4 8 0.000000636 0.000000774 0.000000288 5 7 -0.000002163 0.000000691 0.000000818 6 7 -0.000002137 0.000001356 0.000001250 7 7 -0.000002750 0.000002034 0.000001895 8 7 0.000000411 -0.000000885 -0.000000670 9 7 0.000000128 0.000002000 0.000001238 10 6 -0.000002730 0.000002460 0.000001933 11 6 -0.000002383 0.000001198 0.000001198 12 6 -0.000001450 -0.000000447 -0.000000021 13 6 0.000000189 -0.000000138 -0.000000145 14 6 0.000000744 -0.000001328 -0.000000942 15 6 0.000002300 -0.000001102 -0.000001081 16 6 0.000000345 -0.000001656 -0.000001128 17 6 -0.000000432 -0.000002505 -0.000001595 18 6 0.000000002 -0.000001382 -0.000000837 19 6 0.000000047 0.000001481 0.000000823 20 6 0.000000043 -0.000000670 -0.000000375 21 6 -0.000000704 -0.000001015 -0.000000566 22 6 -0.000000515 -0.000000428 -0.000000155 23 6 0.000000058 0.000000718 0.000000496 24 6 0.000000788 0.000001099 0.000000645 25 6 0.000000805 0.000000383 0.000000124 26 6 0.000000477 0.000000182 0.000000055 27 6 0.000001248 0.000001240 0.000000534 28 6 0.000001376 0.000001578 0.000000811 29 6 0.000001135 0.000000847 0.000000322 30 6 0.000000501 -0.000000253 -0.000000252 31 6 0.000000081 -0.000000518 -0.000000365 32 1 -0.000003025 0.000003056 0.000002451 33 1 -0.000002330 0.000000702 0.000000829 34 1 0.000000586 0.000000395 0.000000273 35 1 0.000000333 -0.000001983 -0.000001334 36 1 -0.000000654 -0.000003140 -0.000001869 37 1 -0.000001294 -0.000001845 -0.000000965 38 1 -0.000001224 -0.000000640 -0.000000214 39 1 0.000001360 0.000001939 0.000000999 40 1 0.000001318 0.000000715 0.000000200 41 1 0.000001451 0.000001834 0.000000917 42 1 0.000001355 0.000001118 0.000000490 43 1 0.000000141 -0.000000841 -0.000000554 44 1 -0.000001853 -0.000001020 -0.000000375 45 1 -0.000001714 -0.000000593 -0.000000069 46 1 0.000002715 -0.000000443 -0.000000757 47 1 0.000002724 -0.000001956 -0.000001717 48 1 0.000002599 -0.000000974 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000032 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 1.82D-11 DEPred=-4.32D-12 R=-4.21D+00 Trust test=-4.21D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.09628301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642911D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.433905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013902 10.796819 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049264 8.394190 4.507856 5 7 0 1.082879 11.160502 5.095208 6 7 0 2.109130 10.876171 5.923563 7 7 0 2.699877 12.491263 4.453076 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814891 4.263591 11.912351 10 6 0 3.051019 11.701032 5.500379 11 6 0 1.453046 12.115844 4.224254 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447590 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201390 7.296839 8.062147 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735889 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417074 10.052485 22 6 0 0.857223 5.852489 10.892014 23 6 0 2.034406 5.315557 10.349294 24 6 0 2.251685 5.350562 8.964497 25 6 0 1.295001 5.914458 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203946 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739064 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748826 10.926074 0.851649 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024543 11.737380 5.970424 33 1 0 0.791155 12.502623 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956945 4.125577 36 1 0 -2.739526 7.104589 8.979829 37 1 0 -0.985640 6.851689 10.484774 38 1 0 0.697453 5.832038 11.965098 39 1 0 3.163567 4.934060 8.548898 40 1 0 1.454363 5.936680 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529215 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498531 6.482907 3.651314 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346509 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414363 3.857452 5.491190 2.828179 0.000000 6 N 5.918663 5.158676 6.044073 3.047586 1.349151 7 N 7.604249 5.267275 5.338008 4.417412 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352102 9 N 9.344814 12.619546 13.022888 8.918357 10.074954 10 C 7.199030 5.799407 5.911980 3.990906 2.080843 11 C 6.558806 3.964820 5.037616 3.754222 1.344717 12 C 4.052406 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744835 3.802889 5.648843 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250791 17 C 1.714922 6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505281 12.133924 7.885541 9.078218 20 C 3.979944 7.583907 9.423986 4.683236 5.988819 21 C 4.700435 8.667906 10.762677 5.995793 6.960608 22 C 6.075047 9.888371 11.539432 6.874198 7.863134 23 C 6.759568 10.151874 11.111765 6.676143 7.916704 24 C 6.290301 9.249896 9.820768 5.529117 7.077634 25 C 4.973003 7.936146 8.906645 4.399957 6.066406 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626400 2.351194 2.647351 3.572524 28 C 7.602524 4.082106 1.346418 4.033786 4.571493 29 C 7.848567 3.620325 2.355970 4.946636 5.045400 30 C 6.926738 2.346904 3.614158 4.797021 4.627947 31 C 5.594078 1.355625 4.073139 3.684588 3.621763 32 H 7.994056 6.873601 6.522670 4.708324 3.122848 33 H 6.728611 3.344501 4.855365 4.247167 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426877 8.677917 11.294877 6.499515 7.203614 38 H 6.776610 10.749748 12.579999 7.892962 8.702670 39 H 7.115643 9.692814 9.657542 5.724753 7.417939 40 H 4.911213 7.321516 7.914564 3.567134 5.593973 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008067 43 H 7.368713 2.559799 4.514153 5.767060 5.364667 44 H 4.108303 2.313100 6.128542 3.364951 2.072361 45 H 3.472939 3.844877 6.735543 2.717477 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390496 0.000000 9 N 9.083029 11.161479 7.616852 0.000000 10 C 1.321603 1.358164 5.710062 9.849488 0.000000 11 C 2.203381 1.322076 5.622092 11.240242 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327116 6.707391 16 C 4.711099 6.398088 1.304306 8.879926 5.968651 17 C 5.997144 8.001865 2.305017 7.760174 7.317606 18 C 5.207993 7.321522 1.376173 6.856095 6.512307 19 C 8.153604 10.291444 6.471178 1.163359 9.006909 20 C 5.575683 7.805398 2.454857 5.389448 6.798415 21 C 6.462753 8.719626 3.724413 4.831541 7.648993 22 C 7.175664 9.430197 4.867730 3.509057 8.251540 23 C 7.107257 9.311230 5.075044 2.592278 8.082065 24 C 6.308721 8.458333 4.238823 3.509268 7.277879 25 C 5.492558 7.666714 2.858268 4.832167 6.595824 26 C 3.956522 4.229981 4.394268 11.252932 4.540604 27 C 4.285077 4.257634 5.156894 11.401960 4.591658 28 C 5.348993 4.780763 6.511810 12.710867 5.401272 29 C 6.049618 5.253058 7.185872 13.809295 6.093120 30 C 5.821917 5.226245 6.663021 13.695084 6.053930 31 C 4.845260 4.734379 5.331328 12.482712 5.328025 32 H 2.100639 2.150680 6.335915 9.550286 1.081672 33 H 3.230915 2.150446 6.104128 12.182903 3.146765 34 H 3.244096 4.993194 1.871397 8.084034 4.359058 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861126 8.893528 3.349020 7.722133 8.170940 37 H 6.824859 9.042633 4.066018 5.637493 8.040829 38 H 7.996015 10.236476 5.828107 3.490162 9.043061 39 H 6.581254 8.608257 4.881062 3.490926 7.422806 40 H 5.110982 7.163631 2.511486 5.648211 6.181754 41 H 4.071538 4.329648 4.902120 10.586247 4.387265 42 H 6.986704 5.958496 8.262183 14.807139 6.900437 43 H 6.627051 5.915866 7.425731 14.613901 6.837915 44 H 3.262783 3.967371 4.052493 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591403 6.853684 2.959012 9.579964 6.576259 47 H 6.617915 7.836975 3.472763 10.541399 7.685211 48 H 6.028813 6.809966 4.157433 11.270750 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781256 3.914684 4.691805 18 C 6.620006 4.331806 4.226513 3.661932 4.345186 19 C 10.282002 8.883465 8.850533 8.888886 9.227825 20 C 7.321858 5.299507 5.225499 4.916064 5.463556 21 C 8.296076 6.323456 6.462046 6.129622 6.763636 22 C 9.167532 7.399493 7.522732 7.323844 7.871838 23 C 9.170496 7.597958 7.554991 7.514543 7.902719 24 C 8.299203 6.772825 6.532833 6.569519 6.830926 25 C 7.332778 5.582693 5.284213 5.209738 5.523337 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697610 29 C 4.493840 5.048851 4.347037 5.135733 5.138076 30 C 4.199793 4.366736 3.844403 4.425716 4.666134 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821453 34 H 4.365949 2.663783 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685939 5.840073 4.953262 5.697630 37 H 8.535375 6.468687 6.753617 6.299210 7.052410 38 H 9.998890 8.254129 8.482633 8.257794 8.857622 39 H 8.556077 7.242483 6.880336 7.045018 7.164366 40 H 6.799405 5.117499 4.578754 4.582177 4.735834 41 H 3.864721 3.802703 2.723000 3.875161 3.838159 42 H 5.317819 6.094001 5.431359 6.189485 6.109396 43 H 4.862892 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810896 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188323 46 H 5.988898 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977075 8.523887 12.808930 9.494788 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759474 7.928174 7.032811 8.803445 7.107662 33 H 5.676759 7.563825 7.156548 11.194112 8.009237 34 H 2.412190 4.131126 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631245 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358995 5.079769 4.953014 9.799767 6.063342 45 H 2.559328 3.872741 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517684 5.050025 47 H 2.702897 4.532628 4.420900 9.432834 5.596719 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520289 9.268235 8.057033 6.988831 28 C 10.013032 10.904580 10.627077 9.395076 8.353982 29 C 10.780083 11.772771 11.621963 10.443728 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073514 31 C 8.911920 10.034643 10.110672 9.076484 7.823901 32 H 7.867485 8.299753 8.023401 7.273166 6.785177 33 H 9.013150 9.971210 10.031267 9.140905 8.092063 34 H 5.029530 5.920310 5.767779 4.661056 3.470603 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951184 8.567421 7.305165 6.340693 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152329 12.248317 11.207792 9.956586 44 H 7.008895 8.164278 8.484997 7.726835 6.498063 45 H 5.334527 6.432031 6.740162 6.042640 4.862033 46 H 6.414540 7.393459 7.255441 6.088991 4.861678 47 H 6.811018 7.960333 8.092214 7.109941 5.798123 48 H 7.817978 8.910325 8.888740 7.764261 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506526 5.411239 6.186116 6.971237 7.045930 33 H 3.029894 3.510058 3.877445 3.859463 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272317 9.073222 10.446620 11.099604 10.462017 38 H 9.975139 10.539332 11.924618 12.764096 12.310551 39 H 8.075056 8.096465 9.378558 10.519680 10.509933 40 H 5.840169 6.067124 7.410106 8.421895 8.264990 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960763 4.031274 45 H 3.453177 4.465032 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785994 5.491128 5.257614 47 H 4.009170 4.748934 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362674 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986975 4.937440 0.000000 35 H 2.822265 7.099924 4.713159 3.478065 0.000000 36 H 7.829447 8.733378 8.487899 5.171035 5.219397 37 H 9.082574 8.327741 9.187010 5.558394 6.815493 38 H 10.966876 9.048685 10.807320 6.942562 8.936772 39 H 9.374147 7.326320 9.422422 4.961485 8.060639 40 H 7.073696 6.437728 7.516878 2.702935 5.604248 41 H 3.371253 5.057002 4.095719 3.176298 4.531471 42 H 3.392062 7.728162 4.621494 6.934235 6.071580 43 H 2.137780 7.850291 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683800 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055819 46 H 4.260038 7.310674 6.159212 2.615240 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991238 7.242788 5.377131 42 H 11.087191 12.184126 13.834675 11.494204 9.442591 43 H 9.715102 11.114753 13.068664 11.478342 9.188129 44 H 5.965649 7.011459 8.965210 8.253509 6.074781 45 H 4.771473 5.428486 7.244059 6.627516 4.575447 46 H 5.813916 6.860718 8.424549 6.308425 3.967541 47 H 5.432664 7.011774 8.900370 7.515201 5.116867 48 H 6.732063 8.111576 9.907311 8.017843 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957390 4.510143 0.000000 45 H 4.539567 7.164287 6.067819 1.773145 0.000000 46 H 3.523817 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925608 6.014277 4.911067 4.845064 48 H 3.563139 5.188305 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8575080803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8031007781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000013 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000229 -0.000003000 -0.000001911 2 9 -0.000000545 -0.000001586 -0.000000903 3 9 0.000002048 0.000002615 0.000001329 4 8 0.000000614 0.000000718 0.000000457 5 7 -0.000001895 0.000000694 0.000000741 6 7 -0.000002363 0.000001510 0.000001441 7 7 -0.000002980 0.000002259 0.000001879 8 7 0.000000520 -0.000000910 -0.000000571 9 7 0.000000147 0.000002003 0.000001263 10 6 -0.000002696 0.000002158 0.000001882 11 6 -0.000002351 0.000001125 0.000001012 12 6 -0.000001423 -0.000000264 0.000000073 13 6 0.000000076 -0.000000240 -0.000000096 14 6 0.000000778 -0.000001283 -0.000000993 15 6 0.000002296 -0.000001225 -0.000001205 16 6 0.000000346 -0.000001551 -0.000001085 17 6 -0.000000266 -0.000002585 -0.000001509 18 6 0.000000010 -0.000001381 -0.000000904 19 6 0.000000216 0.000001345 0.000000983 20 6 0.000000017 -0.000000659 -0.000000486 21 6 -0.000000672 -0.000001071 -0.000000521 22 6 -0.000000872 -0.000000267 -0.000000059 23 6 0.000000111 0.000000727 0.000000371 24 6 0.000000831 0.000001122 0.000000445 25 6 0.000000724 0.000000467 0.000000141 26 6 0.000000530 0.000000156 -0.000000014 27 6 0.000001102 0.000001254 0.000000630 28 6 0.000001576 0.000001553 0.000000635 29 6 0.000001094 0.000000828 0.000000379 30 6 0.000000397 -0.000000219 -0.000000219 31 6 0.000000237 -0.000000580 -0.000000413 32 1 -0.000002998 0.000003057 0.000002496 33 1 -0.000002265 0.000000648 0.000000862 34 1 0.000000502 0.000000531 0.000000094 35 1 0.000000373 -0.000001999 -0.000001320 36 1 -0.000000737 -0.000003128 -0.000001889 37 1 -0.000001290 -0.000001897 -0.000000958 38 1 -0.000001226 -0.000000679 -0.000000188 39 1 0.000001415 0.000001954 0.000000992 40 1 0.000001355 0.000000714 0.000000243 41 1 0.000001458 0.000001833 0.000000908 42 1 0.000001367 0.000001118 0.000000460 43 1 0.000000160 -0.000000834 -0.000000562 44 1 -0.000001820 -0.000001031 -0.000000284 45 1 -0.000001710 -0.000000670 -0.000000119 46 1 0.000002711 -0.000000436 -0.000000746 47 1 0.000002733 -0.000001921 -0.000001699 48 1 0.000002594 -0.000000973 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000040 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 1.77D-11 DEPred=-7.43D-12 R=-2.39D+00 Trust test=-2.39D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.20256561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.073378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796829 2.824172 3 9 0 2.464209 9.475788 0.054674 4 8 0 1.049262 8.394194 4.507852 5 7 0 1.082888 11.160497 5.095212 6 7 0 2.109123 10.876170 5.923588 7 7 0 2.699904 12.491238 4.453088 8 7 0 -0.529462 7.361487 6.476718 9 7 0 3.814896 4.263605 11.912354 10 6 0 3.051024 11.701018 5.500407 11 6 0 1.453075 12.115825 4.224251 12 6 0 -0.144419 10.404218 5.144751 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322164 4.372804 15 6 0 -1.376700 7.099896 3.447590 16 6 0 -1.519711 7.874382 5.800287 17 6 0 -2.201391 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089887 6.417052 10.052481 22 6 0 0.857213 5.852470 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251702 5.350596 8.964500 25 6 0 1.295017 5.914488 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350976 9.800098 0.739054 29 6 0 0.394707 10.599309 0.128556 30 6 0 -0.748834 10.926075 0.851646 31 6 0 -0.893632 10.448153 2.145099 32 1 0 4.024542 11.737365 5.970467 33 1 0 0.791198 12.502597 3.462568 34 1 0 0.849606 7.941606 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739530 7.104577 8.979822 37 1 0 -0.985663 6.851645 10.484769 38 1 0 0.697432 5.832000 11.965093 39 1 0 3.163595 4.934116 8.548903 40 1 0 1.454389 5.936729 7.061482 41 1 0 1.972788 8.705778 2.481422 42 1 0 0.543984 10.955173 -0.885128 43 1 0 -1.529222 11.547653 0.425439 44 1 0 -0.975080 11.057003 4.874435 45 1 0 -0.276062 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495027 3.601594 48 1 0 -1.346516 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241511 4.796115 0.000000 5 N 5.414369 3.857458 5.491204 2.828172 0.000000 6 N 5.918657 5.158683 6.044114 3.047593 1.349151 7 N 7.604255 5.267291 5.338028 4.417396 2.190419 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022894 8.918359 10.074939 10 C 7.199027 5.799420 5.912023 3.990903 2.080843 11 C 6.558818 3.964832 5.037615 3.754202 1.344717 12 C 4.052415 3.005694 5.794463 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648833 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505282 12.133929 7.885543 9.078204 20 C 3.979944 7.583909 9.423987 4.683238 5.988811 21 C 4.700435 8.667914 10.762687 5.995804 6.960617 22 C 6.075046 9.888378 11.539443 6.874207 7.863139 23 C 6.759568 10.151874 11.111768 6.676145 7.916691 24 C 6.290302 9.249890 9.820762 5.529110 7.077603 25 C 4.973005 7.936140 8.906637 4.399948 6.066374 26 C 5.254861 2.375945 3.627894 2.357729 2.957919 27 C 6.423559 3.626400 2.351194 2.647352 3.572534 28 C 7.602522 4.082106 1.346418 4.033787 4.571507 29 C 7.848566 3.620325 2.355970 4.946637 5.045414 30 C 6.926739 2.346904 3.614158 4.797022 4.627960 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994048 6.873615 6.522728 4.708325 3.122847 33 H 6.728631 3.344515 4.855336 4.247140 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265177 6.244492 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677932 11.294894 6.499532 7.203640 38 H 6.776609 10.749759 12.580015 7.892976 8.702685 39 H 7.115645 9.692803 9.657529 5.724739 7.417894 40 H 4.911217 7.321503 7.914546 3.567112 5.593924 41 H 6.561617 4.514828 2.592975 2.248645 3.694519 42 H 8.887387 4.508521 2.599822 5.991507 6.008082 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108320 2.313098 6.128543 3.364951 2.072362 45 H 3.472944 3.844872 6.735549 2.717477 2.046571 46 H 4.221827 4.646544 5.538138 2.604294 5.144469 47 H 3.518546 4.379209 6.626846 3.933374 5.938469 48 H 4.646104 3.475039 4.927575 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390479 0.000000 9 N 9.083006 11.161442 7.616853 0.000000 10 C 1.321603 1.358164 5.710043 9.849450 0.000000 11 C 2.203381 1.322076 5.622080 11.240217 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268314 4.342519 2.936185 9.932448 4.233660 14 C 4.599468 5.839134 2.466941 10.019127 5.691197 15 C 5.704540 6.833469 3.156241 10.327122 6.707393 16 C 4.711090 6.398082 1.304307 8.879928 5.968642 17 C 5.997134 8.001864 2.305017 7.760174 7.317596 18 C 5.207978 7.321510 1.376174 6.856096 6.512290 19 C 8.153581 10.291409 6.471179 1.163359 9.006873 20 C 5.575664 7.805377 2.454857 5.389449 6.798390 21 C 6.462750 8.719626 3.724415 4.831541 7.648987 22 C 7.175658 9.430189 4.867732 3.509057 8.251528 23 C 7.107234 9.311198 5.075045 2.592278 8.082030 24 C 6.308680 8.458280 4.238822 3.509269 7.277824 25 C 5.492518 7.666664 2.858267 4.832168 6.595773 26 C 3.956542 4.229989 4.394267 11.252935 4.540623 27 C 4.285109 4.257645 5.156892 11.401964 4.591687 28 C 5.349029 4.780784 6.511809 12.710872 5.401310 29 C 6.049651 5.253086 7.185871 13.809299 6.093158 30 C 5.821942 5.226272 6.663021 13.695086 6.053961 31 C 4.845278 4.734396 5.331328 12.482714 5.328046 32 H 2.100639 2.150681 6.335893 9.550238 1.081672 33 H 3.230915 2.150446 6.104118 12.182882 3.146765 34 H 3.244093 4.993174 1.871395 8.084038 4.359046 35 H 5.084491 6.084807 3.317761 10.924847 6.118861 36 H 6.861116 8.893530 3.349020 7.722134 8.170931 37 H 6.824872 9.042654 4.066022 5.637492 8.040841 38 H 7.996019 10.236482 5.828110 3.490161 9.043060 39 H 6.581201 8.608183 4.881061 3.490928 7.422733 40 H 5.110926 7.163562 2.511483 5.648211 6.181685 41 H 4.071572 4.329650 4.902118 10.586252 4.387292 42 H 6.986739 5.958527 8.262182 14.807143 6.900479 43 H 6.627073 5.915895 7.425732 14.613903 6.837944 44 H 3.262779 3.967376 4.052496 10.891576 4.125059 45 H 2.527668 4.201174 2.745721 9.134521 3.762863 46 H 5.591409 6.853675 2.959016 9.579971 6.576259 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028824 6.809968 4.157436 11.270756 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732670 4.781259 3.914684 4.691801 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281979 8.883464 8.850535 8.888888 9.227830 20 C 7.321846 5.299509 5.225501 4.916065 5.463557 21 C 8.296084 6.323471 6.462056 6.129625 6.763635 22 C 9.167534 7.399505 7.522741 7.323847 7.871838 23 C 9.170476 7.597957 7.554993 7.514545 7.902723 24 C 8.299162 6.772812 6.532826 6.569519 6.830933 25 C 7.332739 5.582679 5.284205 5.209737 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688093 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493849 5.048854 4.347037 5.135730 5.138070 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157499 6.596032 7.552776 33 H 1.080664 2.847510 3.526870 4.801229 5.821442 34 H 4.365929 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685948 5.840076 4.953261 5.697624 37 H 8.535404 6.468714 6.753634 6.299216 7.052406 38 H 9.998905 8.254148 8.482646 8.257798 8.857621 39 H 8.556018 7.242460 6.880324 7.045017 7.164376 40 H 6.799346 5.117470 4.578736 4.582174 4.735846 41 H 3.864709 3.802707 2.723001 3.875156 3.838151 42 H 5.317830 6.094004 5.431359 6.189481 6.109389 43 H 4.862909 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193518 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988886 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715529 10.201822 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750648 8.692784 29 C 6.577139 8.977076 8.523888 12.808934 9.494790 30 C 5.864821 8.201987 7.933822 12.641439 9.044799 31 C 4.514053 6.830262 6.574604 11.406288 7.713078 32 H 6.759463 7.928158 7.032787 8.803398 7.107630 33 H 5.676760 7.563840 7.156548 11.194093 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942283 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646338 6.839397 42 H 7.644925 10.048592 9.603846 13.824030 10.567394 43 H 6.510146 8.765874 8.639111 13.541962 9.826088 44 H 3.359002 5.079784 4.953022 9.799769 6.063347 45 H 2.559325 3.872747 3.486412 8.044743 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050027 47 H 2.702896 4.532620 4.420898 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967895 8.999532 8.949006 7.849212 6.649381 27 C 8.626745 9.520300 9.268238 8.057027 6.988824 28 C 10.013042 10.904591 10.627080 9.395070 8.353975 29 C 10.780093 11.772781 11.621965 10.443722 9.319229 30 C 10.267467 11.363529 11.376713 10.291141 9.073508 31 C 8.911929 10.034652 10.110673 9.076478 7.823895 32 H 7.867471 8.299732 8.023357 7.273102 6.785118 33 H 9.013164 9.971217 10.031251 9.140867 8.092028 34 H 5.029540 5.920319 5.767782 4.661051 3.470595 35 H 6.797985 8.064121 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290571 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173973 8.951194 8.567424 7.305158 6.340684 42 H 11.858653 12.838874 12.658547 11.460487 10.359555 43 H 11.003395 12.152338 12.248318 11.207786 9.956579 44 H 7.008914 8.164293 8.484999 7.726826 6.498053 45 H 5.334543 6.432045 6.740163 6.042628 4.862018 46 H 6.414539 7.393460 7.255446 6.089001 4.861687 47 H 6.811011 7.960328 8.092218 7.109951 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506549 5.411276 6.186165 6.971284 7.045966 33 H 3.029876 3.510029 3.877420 3.859450 3.416729 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048134 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272334 9.073239 10.446637 11.099620 10.462033 38 H 9.975153 10.539347 11.924633 12.764110 12.310565 39 H 8.075044 8.096452 9.378546 10.519668 10.509921 40 H 5.840153 6.067106 7.410089 8.421880 8.264976 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960763 4.031273 45 H 3.453177 4.465036 5.683900 6.108660 5.413907 46 H 3.330014 3.685452 4.785986 5.491122 5.257611 47 H 4.009168 4.748928 5.679545 6.002374 5.433431 48 H 2.665079 3.207646 3.966903 4.283432 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362699 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986965 4.937417 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829450 8.733362 8.487918 5.171037 5.219397 37 H 9.082590 8.327745 9.187045 5.558408 6.815498 38 H 10.966889 9.048676 10.807340 6.942574 8.936776 39 H 9.374135 7.326238 9.422366 4.961474 8.060636 40 H 7.073682 6.437653 7.516823 2.702914 5.604245 41 H 3.371253 5.057039 4.095686 3.176298 4.531468 42 H 3.392062 7.728214 4.621483 6.934235 6.071577 43 H 2.137780 7.850326 3.939597 6.552772 4.572899 44 H 2.797608 5.163370 2.683812 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055814 46 H 4.260038 7.310677 6.159193 2.615242 3.063802 47 H 4.433247 8.530171 6.745736 3.861945 2.517265 48 H 3.079505 7.764846 5.621629 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304243 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731770 9.991254 7.242775 5.377111 42 H 11.087191 12.184142 13.834690 11.494192 9.442576 43 H 9.715104 11.114768 13.068677 11.478331 9.188116 44 H 5.965665 7.011490 8.965232 8.253490 6.074759 45 H 4.771481 5.428515 7.244080 6.627495 4.575419 46 H 5.813910 6.860715 8.424548 6.308438 3.967556 47 H 5.432653 7.011761 8.900362 7.515217 5.116887 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539573 7.164290 6.067818 1.773145 0.000000 46 H 3.523808 6.455018 6.092633 4.758722 4.400693 47 H 4.916952 6.925601 6.014276 4.911073 4.845060 48 H 3.563131 5.188297 4.585997 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573059511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8028986820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000017 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2836 2429. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000198 -0.000003037 -0.000001852 2 9 -0.000000459 -0.000001628 -0.000000964 3 9 0.000002178 0.000002606 0.000001248 4 8 0.000000642 0.000000792 0.000000250 5 7 -0.000002218 0.000000781 0.000000744 6 7 -0.000002051 0.000001339 0.000001221 7 7 -0.000002781 0.000002049 0.000001755 8 7 0.000000356 -0.000000869 -0.000000677 9 7 0.000000096 0.000002015 0.000001208 10 6 -0.000002763 0.000002410 0.000002088 11 6 -0.000002386 0.000001160 0.000001284 12 6 -0.000001455 -0.000000502 -0.000000042 13 6 0.000000205 -0.000000086 -0.000000169 14 6 0.000000736 -0.000001324 -0.000000923 15 6 0.000002302 -0.000001080 -0.000001055 16 6 0.000000358 -0.000001699 -0.000001124 17 6 -0.000000445 -0.000002497 -0.000001618 18 6 0.000000041 -0.000001390 -0.000000840 19 6 0.000000125 0.000001444 0.000000890 20 6 0.000000045 -0.000000667 -0.000000368 21 6 -0.000000704 -0.000001011 -0.000000607 22 6 -0.000000485 -0.000000444 -0.000000156 23 6 -0.000000014 0.000000753 0.000000482 24 6 0.000000776 0.000001106 0.000000621 25 6 0.000000798 0.000000381 0.000000136 26 6 0.000000466 0.000000191 0.000000062 27 6 0.000001258 0.000001239 0.000000535 28 6 0.000001332 0.000001578 0.000000859 29 6 0.000001148 0.000000851 0.000000295 30 6 0.000000512 -0.000000257 -0.000000251 31 6 0.000000051 -0.000000518 -0.000000320 32 1 -0.000002998 0.000003073 0.000002450 33 1 -0.000002317 0.000000701 0.000000839 34 1 0.000000609 0.000000362 0.000000316 35 1 0.000000329 -0.000001983 -0.000001336 36 1 -0.000000650 -0.000003145 -0.000001848 37 1 -0.000001301 -0.000001843 -0.000000961 38 1 -0.000001221 -0.000000645 -0.000000212 39 1 0.000001366 0.000001940 0.000001008 40 1 0.000001319 0.000000720 0.000000202 41 1 0.000001446 0.000001836 0.000000917 42 1 0.000001352 0.000001119 0.000000492 43 1 0.000000135 -0.000000839 -0.000000554 44 1 -0.000001857 -0.000001015 -0.000000392 45 1 -0.000001709 -0.000000576 -0.000000069 46 1 0.000002711 -0.000000443 -0.000000760 47 1 0.000002719 -0.000001967 -0.000001722 48 1 0.000002600 -0.000000976 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000037 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 0.00D+00 DEPred=-1.07D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.28811160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642907D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 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0.00000 3.13993 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01630 0.00000 0.00000 0.00000 0.00000 0.01630 D89 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D90 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D91 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D95 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13272 D99 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D100 0.00495 0.00000 0.00000 -0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.342257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464225 9.475801 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923566 7 7 0 2.699881 12.491259 4.453075 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263592 11.912351 10 6 0 3.051020 11.701031 5.500381 11 6 0 1.453050 12.115842 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296837 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089879 6.417068 10.052484 22 6 0 0.857221 5.852484 10.892013 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251688 5.350569 8.964498 25 6 0 1.295004 5.914464 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323247 2.033710 28 6 0 1.350988 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748826 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737378 5.970427 33 1 0 0.791160 12.502619 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956946 4.125578 36 1 0 -2.739527 7.104586 8.979827 37 1 0 -0.985645 6.851679 10.484773 38 1 0 0.697448 5.832028 11.965097 39 1 0 3.163573 4.934072 8.548899 40 1 0 1.454368 5.936691 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529215 11.547650 0.425440 44 1 0 -0.975085 11.056994 4.874438 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495022 3.601593 48 1 0 -1.346510 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414365 3.857452 5.491192 2.828179 0.000000 6 N 5.918664 5.158676 6.044078 3.047587 1.349151 7 N 7.604251 5.267276 5.338010 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074953 10 C 7.199031 5.799408 5.911985 3.990906 2.080843 11 C 6.558809 3.964820 5.037615 3.754220 1.344717 12 C 4.052408 3.005695 5.794458 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744834 3.802889 5.648842 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250792 17 C 1.714922 6.302494 9.520255 4.940032 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505281 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988820 21 C 4.700435 8.667908 10.762679 5.995796 6.960612 22 C 6.075047 9.888373 11.539434 6.874200 7.863137 23 C 6.759568 10.151874 11.111765 6.676144 7.916704 24 C 6.290301 9.249894 9.820766 5.529115 7.077630 25 C 4.973003 7.936145 8.906643 4.399955 6.066401 26 C 5.254860 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571494 29 C 7.848567 3.620325 2.355970 4.946636 5.045401 30 C 6.926738 2.346904 3.614158 4.797021 4.627948 31 C 5.594079 1.355625 4.073139 3.684588 3.621763 32 H 7.994057 6.873602 6.522677 4.708324 3.122848 33 H 6.728615 3.344502 4.855362 4.247164 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793491 37 H 4.426877 8.677921 11.294881 6.499519 7.203622 38 H 6.776610 10.749750 12.580003 7.892965 8.702676 39 H 7.115644 9.692812 9.657538 5.724750 7.417931 40 H 4.911214 7.321513 7.914560 3.567129 5.593964 41 H 6.561619 4.514828 2.592975 2.248644 3.694512 42 H 8.887388 4.508521 2.599822 5.991507 6.008068 43 H 7.368713 2.559799 4.514153 5.767060 5.364668 44 H 4.108306 2.313099 6.128542 3.364951 2.072361 45 H 3.472941 3.844877 6.735544 2.717477 2.046572 46 H 4.221831 4.646542 5.538147 2.604292 5.144472 47 H 3.518554 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927585 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390495 0.000000 9 N 9.083027 11.161476 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849485 0.000000 11 C 2.203381 1.322076 5.622091 11.240240 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711099 6.398088 1.304306 8.879927 5.968651 17 C 5.997145 8.001867 2.305017 7.760174 7.317607 18 C 5.207993 7.321522 1.376173 6.856095 6.512307 19 C 8.153602 10.291441 6.471179 1.163359 9.006906 20 C 5.575682 7.805397 2.454857 5.389448 6.798414 21 C 6.462756 8.719630 3.724413 4.831542 7.648997 22 C 7.175667 9.430199 4.867730 3.509057 8.251542 23 C 7.107256 9.311227 5.075044 2.592278 8.082062 24 C 6.308715 8.458326 4.238823 3.509268 7.277871 25 C 5.492552 7.666707 2.858268 4.832168 6.595817 26 C 3.956525 4.229981 4.394268 11.252932 4.540606 27 C 4.285081 4.257635 5.156893 11.401960 4.591662 28 C 5.348997 4.780765 6.511810 12.710868 5.401276 29 C 6.049622 5.253061 7.185872 13.809296 6.093124 30 C 5.821920 5.226247 6.663021 13.695084 6.053933 31 C 4.845262 4.734380 5.331328 12.482712 5.328027 32 H 2.100639 2.150680 6.335913 9.550283 1.081672 33 H 3.230915 2.150446 6.104126 12.182902 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893531 3.349020 7.722133 8.170941 37 H 6.824866 9.042641 4.066019 5.637493 8.040836 38 H 7.996020 10.236482 5.828108 3.490162 9.043066 39 H 6.581245 8.608245 4.881062 3.490926 7.422794 40 H 5.110972 7.163619 2.511485 5.648211 6.181742 41 H 4.071543 4.329648 4.902119 10.586247 4.387269 42 H 6.986708 5.958499 8.262183 14.807140 6.900441 43 H 6.627053 5.915868 7.425732 14.613901 6.837917 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762868 46 H 5.591405 6.853682 2.959013 9.579965 6.576259 47 H 6.617915 7.836974 3.472763 10.541400 7.685211 48 H 6.028815 6.809965 4.157434 11.270751 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732664 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.282000 8.883465 8.850534 8.888886 9.227826 20 C 7.321858 5.299508 5.225499 4.916064 5.463556 21 C 8.296080 6.323460 6.462048 6.129623 6.763635 22 C 9.167535 7.399496 7.522734 7.323845 7.871838 23 C 9.170495 7.597958 7.554991 7.514543 7.902720 24 C 8.299197 6.772822 6.532831 6.569519 6.830927 25 C 7.332772 5.582690 5.284211 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688099 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493840 5.048851 4.347037 5.135733 5.138075 30 C 4.199793 4.366736 3.844403 4.425716 4.666134 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821451 34 H 4.365947 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081205 5.685941 5.840074 4.953262 5.697629 37 H 8.535384 6.468693 6.753621 6.299212 7.052409 38 H 9.998896 8.254134 8.482636 8.257795 8.857622 39 H 8.556067 7.242478 6.880333 7.045018 7.164368 40 H 6.799394 5.117493 4.578749 4.582176 4.735837 41 H 3.864720 3.802703 2.723000 3.875160 3.838158 42 H 5.317819 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830260 6.574603 11.406287 7.713077 32 H 6.759474 7.928175 7.032810 8.803441 7.107660 33 H 5.676759 7.563829 7.156549 11.194111 8.009237 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026897 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079772 4.953016 9.799768 6.063343 45 H 2.559328 3.872743 3.486411 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532626 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949004 7.849216 6.649387 27 C 8.626737 9.520292 9.268235 8.057032 6.988829 28 C 10.013034 10.904583 10.627078 9.395074 8.353980 29 C 10.780086 11.772773 11.621963 10.443727 9.319235 30 C 10.267459 11.363522 11.376711 10.291145 9.073513 31 C 8.911922 10.034645 10.110672 9.076482 7.823900 32 H 7.867488 8.299755 8.023398 7.273157 6.785169 33 H 9.013155 9.971213 10.031266 9.140899 8.092057 34 H 5.029532 5.920312 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305163 6.340691 42 H 11.858645 12.838867 12.658544 11.460491 10.359560 43 H 11.003388 12.152331 12.248317 11.207790 9.956584 44 H 7.008899 8.164281 8.484997 7.726833 6.498061 45 H 5.334531 6.432035 6.740162 6.042637 4.862030 46 H 6.414540 7.393459 7.255442 6.088993 4.861680 47 H 6.811016 7.960331 8.092215 7.109943 5.798125 48 H 7.817978 8.910326 8.888741 7.764262 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506529 5.411243 6.186122 6.971242 7.045933 33 H 3.029891 3.510054 3.877442 3.859460 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199671 37 H 8.272321 9.073226 10.446624 11.099607 10.462021 38 H 9.975142 10.539336 11.924621 12.764099 12.310554 39 H 8.075053 8.096462 9.378555 10.519677 10.509930 40 H 5.840165 6.067119 7.410102 8.421891 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785993 5.491127 5.257613 47 H 4.009170 4.748933 5.679552 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986975 4.937437 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733379 8.487903 5.171035 5.219397 37 H 9.082578 8.327748 9.187019 5.558397 6.815494 38 H 10.966879 9.048691 10.807326 6.942564 8.936773 39 H 9.374144 7.326307 9.422413 4.961482 8.060638 40 H 7.073693 6.437715 7.516868 2.702930 5.604248 41 H 3.371253 5.057007 4.095715 3.176298 4.531471 42 H 3.392062 7.728168 4.621492 6.934235 6.071579 43 H 2.137780 7.850295 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683801 3.641946 2.564583 45 H 4.096523 4.613902 3.792832 2.552915 3.055819 46 H 4.260038 7.310675 6.159209 2.615241 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764835 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731757 9.991242 7.242785 5.377126 42 H 11.087191 12.184130 13.834679 11.494201 9.442588 43 H 9.715103 11.114756 13.068667 11.478340 9.188126 44 H 5.965652 7.011466 8.965215 8.253505 6.074776 45 H 4.771476 5.428493 7.244064 6.627511 4.575441 46 H 5.813914 6.860717 8.424548 6.308428 3.967544 47 H 5.432661 7.011771 8.900368 7.515204 5.116872 48 H 6.732062 8.111575 9.907311 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773146 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845064 48 H 3.563138 5.188304 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574352329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030279351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000014 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2793 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3336 928. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000002992 -0.000001921 2 9 -0.000000534 -0.000001591 -0.000000915 3 9 0.000002065 0.000002615 0.000001317 4 8 0.000000585 0.000000713 0.000000461 5 7 -0.000001861 0.000000576 0.000000879 6 7 -0.000002474 0.000001579 0.000001285 7 7 -0.000002798 0.000002323 0.000001904 8 7 0.000000453 -0.000000876 -0.000000618 9 7 0.000000191 0.000001977 0.000001302 10 6 -0.000002708 0.000002142 0.000001898 11 6 -0.000002454 0.000001044 0.000001074 12 6 -0.000001380 -0.000000220 0.000000081 13 6 0.000000087 -0.000000208 -0.000000114 14 6 0.000000760 -0.000001290 -0.000000979 15 6 0.000002301 -0.000001212 -0.000001197 16 6 0.000000436 -0.000001592 -0.000001051 17 6 -0.000000322 -0.000002578 -0.000001474 18 6 0.000000047 -0.000001365 -0.000000991 19 6 -0.000000046 0.000001501 0.000000752 20 6 0.000000023 -0.000000670 -0.000000465 21 6 -0.000000677 -0.000001072 -0.000000463 22 6 -0.000000704 -0.000000349 -0.000000107 23 6 0.000000210 0.000000668 0.000000453 24 6 0.000000817 0.000001111 0.000000621 25 6 0.000000789 0.000000433 0.000000131 26 6 0.000000520 0.000000155 -0.000000023 27 6 0.000001069 0.000001259 0.000000658 28 6 0.000001597 0.000001534 0.000000654 29 6 0.000001074 0.000000849 0.000000361 30 6 0.000000378 -0.000000219 -0.000000195 31 6 0.000000263 -0.000000605 -0.000000398 32 1 -0.000002998 0.000003065 0.000002482 33 1 -0.000002298 0.000000682 0.000000811 34 1 0.000000519 0.000000525 0.000000090 35 1 0.000000375 -0.000002006 -0.000001323 36 1 -0.000000738 -0.000003133 -0.000001870 37 1 -0.000001300 -0.000001882 -0.000000963 38 1 -0.000001241 -0.000000662 -0.000000212 39 1 0.000001379 0.000001966 0.000000985 40 1 0.000001340 0.000000718 0.000000235 41 1 0.000001461 0.000001834 0.000000903 42 1 0.000001371 0.000001121 0.000000450 43 1 0.000000161 -0.000000835 -0.000000565 44 1 -0.000001815 -0.000001040 -0.000000283 45 1 -0.000001711 -0.000000653 -0.000000143 46 1 0.000002706 -0.000000436 -0.000000750 47 1 0.000002734 -0.000001925 -0.000001703 48 1 0.000002594 -0.000000978 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000036 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 8.19D-12 DEPred=-7.34D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.16173217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 -0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10987 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D12 -3.05390 -0.00000 0.00000 -0.00000 -0.00000 -3.05390 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09594 D14 -1.55407 -0.00000 0.00000 -0.00002 -0.00002 -1.55409 D15 2.58968 -0.00000 0.00000 -0.00002 -0.00002 2.58966 D16 0.54081 -0.00000 0.00000 -0.00002 -0.00002 0.54079 D17 1.48016 -0.00000 0.00000 -0.00001 -0.00001 1.48015 D18 -0.65927 -0.00000 0.00000 -0.00002 -0.00002 -0.65928 D19 -2.70813 -0.00000 0.00000 -0.00002 -0.00002 -2.70815 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13477 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00000 0.00000 0.00000 0.00665 D25 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13812 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0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.134052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984555 6.706574 2 9 0 -2.013902 10.796829 2.824172 3 9 0 2.464209 9.475788 0.054674 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082888 11.160496 5.095213 6 7 0 2.109123 10.876168 5.923589 7 7 0 2.699905 12.491236 4.453090 8 7 0 -0.529462 7.361487 6.476717 9 7 0 3.814897 4.263608 11.912354 10 6 0 3.051025 11.701016 5.500409 11 6 0 1.453076 12.115824 4.224252 12 6 0 -0.144419 10.404218 5.144750 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099896 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296831 8.062142 18 6 0 -0.888186 7.035689 7.764749 19 6 0 3.015963 4.735903 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089887 6.417052 10.052481 22 6 0 0.857213 5.852471 10.892011 23 6 0 2.034410 5.315568 10.349295 24 6 0 2.251702 5.350597 8.964500 25 6 0 1.295017 5.914489 8.134174 26 6 0 0.063127 9.644428 2.769077 27 6 0 1.203936 9.323243 2.033703 28 6 0 1.350976 9.800098 0.739054 29 6 0 0.394707 10.599310 0.128556 30 6 0 -0.748834 10.926075 0.851646 31 6 0 -0.893632 10.448153 2.145099 32 1 0 4.024542 11.737362 5.970468 33 1 0 0.791200 12.502597 3.462570 34 1 0 0.849606 7.941606 5.352549 35 1 0 -2.242407 8.956951 4.125579 36 1 0 -2.739530 7.104576 8.979822 37 1 0 -0.985663 6.851645 10.484769 38 1 0 0.697432 5.832001 11.965093 39 1 0 3.163596 4.934117 8.548904 40 1 0 1.454389 5.936729 7.061482 41 1 0 1.972788 8.705778 2.481422 42 1 0 0.543984 10.955173 -0.885128 43 1 0 -1.529222 11.547653 0.425439 44 1 0 -0.975080 11.057003 4.874434 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498538 6.482911 3.651310 47 1 0 -2.273884 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414370 3.857459 5.491204 2.828172 0.000000 6 N 5.918657 5.158684 6.044114 3.047592 1.349150 7 N 7.604256 5.267293 5.338028 4.417396 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352091 9 N 9.344814 12.619546 13.022893 8.918359 10.074937 10 C 7.199027 5.799421 5.912023 3.990902 2.080843 11 C 6.558819 3.964834 5.037615 3.754201 1.344717 12 C 4.052415 3.005694 5.794463 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302498 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293920 19 C 8.184068 11.505281 12.133928 7.885543 9.078201 20 C 3.979944 7.583908 9.423987 4.683237 5.988809 21 C 4.700435 8.667914 10.762686 5.995803 6.960615 22 C 6.075046 9.888377 11.539442 6.874207 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916689 24 C 6.290303 9.249890 9.820762 5.529110 7.077601 25 C 4.973005 7.936140 8.906637 4.399948 6.066372 26 C 5.254861 2.375945 3.627894 2.357729 2.957919 27 C 6.423559 3.626400 2.351194 2.647352 3.572534 28 C 7.602523 4.082106 1.346418 4.033787 4.571507 29 C 7.848566 3.620325 2.355970 4.946637 5.045415 30 C 6.926739 2.346904 3.614158 4.797022 4.627961 31 C 5.594081 1.355625 4.073139 3.684588 3.621773 32 H 7.994047 6.873616 6.522728 4.708324 3.122847 33 H 6.728633 3.344517 4.855336 4.247140 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237576 35 H 2.859032 2.265177 6.244493 3.361237 4.105287 36 H 2.451017 7.214659 10.599991 6.001381 6.793493 37 H 4.426876 8.677932 11.294893 6.499531 7.203638 38 H 6.776609 10.749758 12.580015 7.892975 8.702683 39 H 7.115645 9.692803 9.657528 5.724739 7.417892 40 H 4.911217 7.321503 7.914546 3.567112 5.593922 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008083 43 H 7.368715 2.559799 4.514153 5.767061 5.364681 44 H 4.108322 2.313098 6.128543 3.364951 2.072362 45 H 3.472944 3.844871 6.735550 2.717478 2.046571 46 H 4.221827 4.646544 5.538138 2.604294 5.144469 47 H 3.518546 4.379209 6.626846 3.933374 5.938469 48 H 4.646104 3.475039 4.927576 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429567 6.390478 0.000000 9 N 9.083002 11.161438 7.616853 0.000000 10 C 1.321603 1.358164 5.710042 9.849445 0.000000 11 C 2.203381 1.322076 5.622079 11.240214 2.086644 12 C 2.430592 3.595027 3.343741 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327122 6.707393 16 C 4.711090 6.398082 1.304306 8.879927 5.968642 17 C 5.997133 8.001863 2.305017 7.760174 7.317595 18 C 5.207976 7.321508 1.376174 6.856096 6.512288 19 C 8.153577 10.291405 6.471179 1.163359 9.006868 20 C 5.575661 7.805375 2.454857 5.389448 6.798388 21 C 6.462748 8.719624 3.724415 4.831541 7.648984 22 C 7.175655 9.430186 4.867732 3.509057 8.251524 23 C 7.107231 9.311194 5.075045 2.592278 8.082026 24 C 6.308677 8.458276 4.238822 3.509268 7.277820 25 C 5.492515 7.666661 2.858267 4.832168 6.595769 26 C 3.956543 4.229990 4.394267 11.252934 4.540623 27 C 4.285108 4.257645 5.156892 11.401963 4.591687 28 C 5.349029 4.780784 6.511809 12.710871 5.401310 29 C 6.049651 5.253087 7.185871 13.809298 6.093159 30 C 5.821942 5.226273 6.663021 13.695086 6.053962 31 C 4.845278 4.734398 5.331328 12.482713 5.328047 32 H 2.100639 2.150681 6.335892 9.550233 1.081672 33 H 3.230915 2.150446 6.104118 12.182879 3.146765 34 H 3.244091 4.993173 1.871395 8.084037 4.359045 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861115 8.893530 3.349020 7.722134 8.170930 37 H 6.824870 9.042652 4.066022 5.637492 8.040838 38 H 7.996016 10.236479 5.828110 3.490161 9.043057 39 H 6.581198 8.608179 4.881061 3.490927 7.422729 40 H 5.110923 7.163559 2.511483 5.648211 6.181682 41 H 4.071571 4.329650 4.902118 10.586251 4.387291 42 H 6.986740 5.958528 8.262181 14.807142 6.900480 43 H 6.627073 5.915897 7.425731 14.613902 6.837946 44 H 3.262779 3.967376 4.052496 10.891575 4.125059 45 H 2.527668 4.201174 2.745721 9.134520 3.762863 46 H 5.591409 6.853674 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028824 6.809968 4.157436 11.270757 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732670 4.781259 3.914684 4.691801 18 C 6.620000 4.331809 4.226515 3.661933 4.345186 19 C 10.281976 8.883463 8.850535 8.888888 9.227831 20 C 7.321845 5.299509 5.225501 4.916065 5.463558 21 C 8.296082 6.323471 6.462056 6.129625 6.763635 22 C 9.167532 7.399504 7.522740 7.323847 7.871839 23 C 9.170473 7.597956 7.554992 7.514545 7.902724 24 C 8.299160 6.772811 6.532826 6.569519 6.830934 25 C 7.332737 5.582678 5.284205 5.209737 5.523345 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688093 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493850 5.048854 4.347037 5.135730 5.138070 30 C 4.199807 4.366738 3.844403 4.425715 4.666132 31 C 3.551203 3.092113 2.557070 3.118738 3.625005 32 H 3.131285 4.454135 5.157499 6.596031 7.552776 33 H 1.080664 2.847510 3.526870 4.801230 5.821443 34 H 4.365928 2.663780 1.921353 2.471824 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685949 5.840076 4.953261 5.697624 37 H 8.535402 6.468714 6.753634 6.299216 7.052406 38 H 9.998902 8.254148 8.482646 8.257798 8.857621 39 H 8.556016 7.242460 6.880324 7.045017 7.164377 40 H 6.799345 5.117470 4.578736 4.582174 4.735847 41 H 3.864708 3.802707 2.723001 3.875157 3.838152 42 H 5.317831 6.094004 5.431359 6.189482 6.109389 43 H 4.862911 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193518 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988886 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933822 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713078 32 H 6.759462 7.928156 7.032785 8.803393 7.107627 33 H 5.676760 7.563840 7.156548 11.194090 8.009229 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215541 6.611655 2.942283 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359003 5.079785 4.953023 9.799768 6.063348 45 H 2.559325 3.872748 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517692 5.050028 47 H 2.702896 4.532620 4.420898 9.432840 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967895 8.999532 8.949005 7.849211 6.649381 27 C 8.626745 9.520299 9.268237 8.057027 6.988823 28 C 10.013042 10.904590 10.627080 9.395069 8.353975 29 C 10.780093 11.772780 11.621965 10.443722 9.319229 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911929 10.034651 10.110673 9.076478 7.823894 32 H 7.867468 8.299728 8.023352 7.273098 6.785114 33 H 9.013163 9.971215 10.031249 9.140865 8.092027 34 H 5.029539 5.920319 5.767782 4.661050 3.470595 35 H 6.797985 8.064121 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173973 8.951194 8.567424 7.305158 6.340684 42 H 11.858652 12.838874 12.658546 11.460487 10.359554 43 H 11.003395 12.152337 12.248318 11.207786 9.956579 44 H 7.008914 8.164293 8.484999 7.726825 6.498053 45 H 5.334543 6.432044 6.740162 6.042627 4.862018 46 H 6.414540 7.393461 7.255447 6.089002 4.861688 47 H 6.811011 7.960329 8.092219 7.109952 5.798135 48 H 7.817979 8.910327 8.888746 7.764269 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506549 5.411276 6.186165 6.971285 7.045967 33 H 3.029877 3.510029 3.877420 3.859451 3.416731 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199673 37 H 8.272334 9.073238 10.446636 11.099620 10.462033 38 H 9.975152 10.539347 11.924633 12.764110 12.310564 39 H 8.075044 8.096452 9.378545 10.519668 10.509921 40 H 5.840153 6.067105 7.410088 8.421879 8.264976 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465036 5.683900 6.108660 5.413907 46 H 3.330014 3.685452 4.785986 5.491122 5.257611 47 H 4.009168 4.748928 5.679545 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362700 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986964 4.937416 0.000000 35 H 2.822265 7.099926 4.713168 3.478063 0.000000 36 H 7.829450 8.733360 8.487919 5.171037 5.219397 37 H 9.082590 8.327742 9.187044 5.558408 6.815498 38 H 10.966888 9.048672 10.807338 6.942573 8.936775 39 H 9.374135 7.326233 9.422364 4.961473 8.060636 40 H 7.073682 6.437650 7.516822 2.702914 5.604245 41 H 3.371253 5.057038 4.095685 3.176298 4.531468 42 H 3.392062 7.728215 4.621484 6.934235 6.071577 43 H 2.137780 7.850327 3.939599 6.552772 4.572899 44 H 2.797607 5.163370 2.683812 3.641946 2.564590 45 H 4.096521 4.613896 3.792837 2.552914 3.055813 46 H 4.260037 7.310677 6.159193 2.615243 3.063802 47 H 4.433247 8.530170 6.745737 3.861946 2.517265 48 H 3.079504 7.764846 5.621629 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731769 9.991253 7.242774 5.377111 42 H 11.087191 12.184142 13.834689 11.494192 9.442576 43 H 9.715105 11.114768 13.068676 11.478331 9.188116 44 H 5.965666 7.011491 8.965232 8.253490 6.074759 45 H 4.771481 5.428515 7.244079 6.627494 4.575419 46 H 5.813910 6.860715 8.424548 6.308439 3.967557 47 H 5.432653 7.011761 8.900363 7.515218 5.116888 48 H 6.732058 8.111574 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539573 7.164290 6.067818 1.773145 0.000000 46 H 3.523808 6.455018 6.092632 4.758722 4.400693 47 H 4.916953 6.925601 6.014275 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573663319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029590631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000012 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2498 512. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 -0.000003040 -0.000001846 2 9 -0.000000480 -0.000001620 -0.000000952 3 9 0.000002158 0.000002610 0.000001264 4 8 0.000000645 0.000000782 0.000000264 5 7 -0.000002177 0.000000791 0.000000728 6 7 -0.000002057 0.000001325 0.000001288 7 7 -0.000002837 0.000002026 0.000001806 8 7 0.000000408 -0.000000891 -0.000000652 9 7 0.000000101 0.000002013 0.000001214 10 6 -0.000002739 0.000002423 0.000002025 11 6 -0.000002373 0.000001202 0.000001215 12 6 -0.000001467 -0.000000486 -0.000000030 13 6 0.000000200 -0.000000129 -0.000000151 14 6 0.000000744 -0.000001328 -0.000000938 15 6 0.000002301 -0.000001088 -0.000001068 16 6 0.000000318 -0.000001659 -0.000001143 17 6 -0.000000423 -0.000002501 -0.000001616 18 6 0.000000009 -0.000001394 -0.000000803 19 6 0.000000182 0.000001406 0.000000939 20 6 0.000000036 -0.000000664 -0.000000380 21 6 -0.000000715 -0.000001005 -0.000000600 22 6 -0.000000567 -0.000000404 -0.000000140 23 6 0.000000006 0.000000745 0.000000480 24 6 0.000000786 0.000001109 0.000000561 25 6 0.000000782 0.000000392 0.000000120 26 6 0.000000479 0.000000185 0.000000062 27 6 0.000001268 0.000001239 0.000000518 28 6 0.000001340 0.000001585 0.000000835 29 6 0.000001151 0.000000841 0.000000315 30 6 0.000000516 -0.000000255 -0.000000261 31 6 0.000000051 -0.000000508 -0.000000350 32 1 -0.000003013 0.000003064 0.000002453 33 1 -0.000002305 0.000000688 0.000000855 34 1 0.000000594 0.000000381 0.000000296 35 1 0.000000329 -0.000001981 -0.000001335 36 1 -0.000000647 -0.000003143 -0.000001869 37 1 -0.000001292 -0.000001850 -0.000000965 38 1 -0.000001222 -0.000000647 -0.000000203 39 1 0.000001376 0.000001935 0.000001001 40 1 0.000001321 0.000000718 0.000000202 41 1 0.000001448 0.000001834 0.000000918 42 1 0.000001352 0.000001117 0.000000496 43 1 0.000000137 -0.000000840 -0.000000553 44 1 -0.000001859 -0.000001016 -0.000000384 45 1 -0.000001714 -0.000000587 -0.000000057 46 1 0.000002716 -0.000000444 -0.000000757 47 1 0.000002721 -0.000001960 -0.000001719 48 1 0.000002600 -0.000000974 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000032 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -3.32D-11 DEPred=-7.13D-12 R= 4.65D+00 Trust test= 4.65D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.86877856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 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0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.525701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464224 9.475800 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923566 7 7 0 2.699882 12.491259 4.453075 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263593 11.912351 10 6 0 3.051020 11.701030 5.500382 11 6 0 1.453051 12.115841 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201391 7.296837 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089879 6.417067 10.052484 22 6 0 0.857220 5.852483 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251689 5.350570 8.964498 25 6 0 1.295005 5.914466 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323246 2.033710 28 6 0 1.350987 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024545 11.737378 5.970427 33 1 0 0.791161 12.502619 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104585 8.979827 37 1 0 -0.985646 6.851676 10.484773 38 1 0 0.697447 5.832026 11.965097 39 1 0 3.163574 4.934074 8.548900 40 1 0 1.454370 5.936693 7.061480 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 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6.302495 9.520255 4.940033 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293927 19 C 8.184067 11.505281 12.133925 7.885541 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667909 10.762679 5.995796 6.960613 22 C 6.075047 9.888373 11.539435 6.874200 7.863138 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249894 9.820766 5.529115 7.077628 25 C 4.973003 7.936145 8.906643 4.399955 6.066399 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626400 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045401 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994057 6.873603 6.522678 4.708324 3.122848 33 H 6.728616 3.344502 4.855361 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793492 37 H 4.426877 8.677922 11.294882 6.499520 7.203624 38 H 6.776610 10.749751 12.580003 7.892966 8.702677 39 H 7.115644 9.692811 9.657538 5.724749 7.417929 40 H 4.911214 7.321512 7.914559 3.567127 5.593961 41 H 6.561619 4.514828 2.592975 2.248644 3.694512 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368714 2.559799 4.514153 5.767060 5.364669 44 H 4.108307 2.313099 6.128542 3.364951 2.072361 45 H 3.472942 3.844877 6.735544 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144471 47 H 3.518553 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927585 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083027 11.161475 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849484 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711099 6.398088 1.304306 8.879927 5.968651 17 C 5.997146 8.001867 2.305017 7.760174 7.317608 18 C 5.207993 7.321522 1.376173 6.856095 6.512307 19 C 8.153602 10.291440 6.471178 1.163359 9.006905 20 C 5.575682 7.805396 2.454857 5.389448 6.798414 21 C 6.462757 8.719630 3.724413 4.831541 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251543 23 C 7.107255 9.311226 5.075044 2.592278 8.082061 24 C 6.308713 8.458324 4.238823 3.509268 7.277869 25 C 5.492551 7.666705 2.858268 4.832167 6.595815 26 C 3.956525 4.229982 4.394268 11.252932 4.540607 27 C 4.285081 4.257635 5.156893 11.401960 4.591662 28 C 5.348998 4.780765 6.511810 12.710868 5.401277 29 C 6.049623 5.253061 7.185872 13.809296 6.093125 30 C 5.821920 5.226248 6.663021 13.695084 6.053934 31 C 4.845262 4.734380 5.331328 12.482712 5.328027 32 H 2.100639 2.150680 6.335912 9.550281 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893532 3.349020 7.722133 8.170942 37 H 6.824868 9.042643 4.066019 5.637492 8.040838 38 H 7.996021 10.236483 5.828108 3.490162 9.043067 39 H 6.581242 8.608242 4.881062 3.490926 7.422791 40 H 5.110969 7.163616 2.511485 5.648211 6.181739 41 H 4.071543 4.329648 4.902119 10.586247 4.387269 42 H 6.986709 5.958499 8.262183 14.807140 6.900442 43 H 6.627054 5.915869 7.425732 14.613901 6.837918 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762868 46 H 5.591405 6.853682 2.959013 9.579966 6.576259 47 H 6.617915 7.836974 3.472763 10.541400 7.685211 48 H 6.028815 6.809965 4.157434 11.270751 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732664 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225500 4.916065 5.463556 21 C 8.296081 6.323461 6.462049 6.129623 6.763635 22 C 9.167536 7.399497 7.522734 7.323845 7.871838 23 C 9.170495 7.597958 7.554992 7.514543 7.902720 24 C 8.299196 6.772822 6.532831 6.569519 6.830927 25 C 7.332770 5.582690 5.284211 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493840 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685942 5.840074 4.953262 5.697628 37 H 8.535385 6.468695 6.753622 6.299212 7.052409 38 H 9.998897 8.254135 8.482637 8.257795 8.857622 39 H 8.556065 7.242477 6.880333 7.045018 7.164368 40 H 6.799392 5.117491 4.578748 4.582176 4.735837 41 H 3.864719 3.802703 2.723001 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715528 10.201820 6.704984 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692783 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830260 6.574603 11.406287 7.713077 32 H 6.759474 7.928175 7.032810 8.803440 7.107660 33 H 5.676759 7.563829 7.156549 11.194110 8.009237 34 H 2.412190 4.131127 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824475 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048593 9.603846 13.824027 10.567394 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079773 4.953016 9.799768 6.063343 45 H 2.559328 3.872744 3.486411 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532626 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189070 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999525 8.949004 7.849216 6.649387 27 C 8.626738 9.520292 9.268235 8.057031 6.988829 28 C 10.013035 10.904583 10.627078 9.395074 8.353980 29 C 10.780086 11.772774 11.621963 10.443726 9.319234 30 C 10.267460 11.363522 11.376711 10.291145 9.073512 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867489 8.299755 8.023397 7.273155 6.785167 33 H 9.013156 9.971214 10.031266 9.140898 8.092056 34 H 5.029533 5.920313 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305162 6.340690 42 H 11.858646 12.838867 12.658544 11.460491 10.359560 43 H 11.003389 12.152332 12.248317 11.207790 9.956584 44 H 7.008900 8.164282 8.484998 7.726833 6.498060 45 H 5.334532 6.432035 6.740162 6.042637 4.862029 46 H 6.414540 7.393459 7.255442 6.088994 4.861680 47 H 6.811016 7.960331 8.092215 7.109943 5.798126 48 H 7.817978 8.910326 8.888741 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506529 5.411244 6.186123 6.971243 7.045934 33 H 3.029891 3.510054 3.877441 3.859460 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199672 37 H 8.272322 9.073227 10.446624 11.099608 10.462021 38 H 9.975143 10.539336 11.924622 12.764100 12.310555 39 H 8.075053 8.096461 9.378554 10.519677 10.509929 40 H 5.840164 6.067118 7.410101 8.421891 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937437 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829449 8.733380 8.487904 5.171036 5.219397 37 H 9.082579 8.327749 9.187021 5.558398 6.815495 38 H 10.966880 9.048692 10.807328 6.942565 8.936773 39 H 9.374144 7.326304 9.422411 4.961481 8.060638 40 H 7.073692 6.437712 7.516866 2.702929 5.604247 41 H 3.371253 5.057008 4.095715 3.176298 4.531471 42 H 3.392062 7.728169 4.621492 6.934235 6.071579 43 H 2.137780 7.850295 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683801 3.641946 2.564584 45 H 4.096523 4.613902 3.792832 2.552915 3.055819 46 H 4.260037 7.310675 6.159208 2.615241 3.063802 47 H 4.433247 8.530170 6.745740 3.861945 2.517265 48 H 3.079504 7.764835 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307958 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731757 9.991242 7.242784 5.377125 42 H 11.087191 12.184131 13.834679 11.494200 9.442587 43 H 9.715103 11.114757 13.068668 11.478339 9.188125 44 H 5.965653 7.011467 8.965216 8.253504 6.074774 45 H 4.771477 5.428495 7.244065 6.627510 4.575439 46 H 5.813914 6.860717 8.424548 6.308428 3.967545 47 H 5.432660 7.011770 8.900368 7.515205 5.116873 48 H 6.732062 8.111575 9.907311 8.017846 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845064 48 H 3.563138 5.188304 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574291189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030218222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000012 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000242 -0.000002996 -0.000001911 2 9 -0.000000539 -0.000001592 -0.000000908 3 9 0.000002058 0.000002616 0.000001323 4 8 0.000000605 0.000000719 0.000000455 5 7 -0.000001931 0.000000604 0.000000822 6 7 -0.000002400 0.000001538 0.000001360 7 7 -0.000002866 0.000002267 0.000001916 8 7 0.000000483 -0.000000895 -0.000000592 9 7 0.000000134 0.000002011 0.000001251 10 6 -0.000002705 0.000002194 0.000001857 11 6 -0.000002358 0.000001107 0.000001059 12 6 -0.000001412 -0.000000261 0.000000069 13 6 0.000000085 -0.000000218 -0.000000101 14 6 0.000000768 -0.000001286 -0.000000984 15 6 0.000002298 -0.000001218 -0.000001196 16 6 0.000000396 -0.000001581 -0.000001063 17 6 -0.000000294 -0.000002582 -0.000001496 18 6 0.000000031 -0.000001371 -0.000000956 19 6 0.000000233 0.000001336 0.000000999 20 6 0.000000022 -0.000000665 -0.000000465 21 6 -0.000000680 -0.000001065 -0.000000527 22 6 -0.000000859 -0.000000273 -0.000000057 23 6 0.000000099 0.000000732 0.000000362 24 6 0.000000829 0.000001122 0.000000442 25 6 0.000000733 0.000000460 0.000000137 26 6 0.000000515 0.000000159 -0.000000012 27 6 0.000001096 0.000001254 0.000000639 28 6 0.000001586 0.000001546 0.000000643 29 6 0.000001080 0.000000840 0.000000371 30 6 0.000000394 -0.000000222 -0.000000211 31 6 0.000000245 -0.000000585 -0.000000406 32 1 -0.000003006 0.000003058 0.000002486 33 1 -0.000002297 0.000000669 0.000000827 34 1 0.000000511 0.000000523 0.000000099 35 1 0.000000371 -0.000002000 -0.000001322 36 1 -0.000000734 -0.000003129 -0.000001880 37 1 -0.000001286 -0.000001890 -0.000000958 38 1 -0.000001221 -0.000000674 -0.000000182 39 1 0.000001412 0.000001948 0.000000996 40 1 0.000001350 0.000000711 0.000000248 41 1 0.000001460 0.000001833 0.000000908 42 1 0.000001369 0.000001120 0.000000456 43 1 0.000000161 -0.000000836 -0.000000562 44 1 -0.000001820 -0.000001031 -0.000000290 45 1 -0.000001709 -0.000000661 -0.000000130 46 1 0.000002708 -0.000000436 -0.000000748 47 1 0.000002734 -0.000001924 -0.000001702 48 1 0.000002594 -0.000000975 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000034 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 2.46D-11 DEPred=-6.53D-12 R=-3.76D+00 Trust test=-3.76D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.94073021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.466367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984555 6.706574 2 9 0 -2.013902 10.796829 2.824172 3 9 0 2.464209 9.475788 0.054674 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082888 11.160496 5.095213 6 7 0 2.109123 10.876169 5.923588 7 7 0 2.699905 12.491237 4.453089 8 7 0 -0.529462 7.361487 6.476718 9 7 0 3.814897 4.263607 11.912354 10 6 0 3.051025 11.701016 5.500407 11 6 0 1.453075 12.115824 4.224252 12 6 0 -0.144419 10.404218 5.144750 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322164 4.372804 15 6 0 -1.376700 7.099896 3.447590 16 6 0 -1.519712 7.874382 5.800287 17 6 0 -2.201392 7.296831 8.062142 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735902 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089887 6.417052 10.052481 22 6 0 0.857213 5.852471 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251702 5.350597 8.964500 25 6 0 1.295017 5.914489 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350976 9.800098 0.739054 29 6 0 0.394707 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893632 10.448153 2.145099 32 1 0 4.024542 11.737363 5.970467 33 1 0 0.791198 12.502598 3.462569 34 1 0 0.849606 7.941606 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739530 7.104575 8.979822 37 1 0 -0.985663 6.851645 10.484769 38 1 0 0.697432 5.832000 11.965093 39 1 0 3.163596 4.934117 8.548904 40 1 0 1.454389 5.936729 7.061482 41 1 0 1.972788 8.705778 2.481422 42 1 0 0.543984 10.955173 -0.885128 43 1 0 -1.529222 11.547653 0.425439 44 1 0 -0.975080 11.057003 4.874434 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498538 6.482911 3.651310 47 1 0 -2.273884 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414370 3.857459 5.491204 2.828172 0.000000 6 N 5.918658 5.158683 6.044113 3.047592 1.349151 7 N 7.604256 5.267292 5.338027 4.417396 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022894 8.918359 10.074938 10 C 7.199028 5.799420 5.912022 3.990902 2.080843 11 C 6.558820 3.964833 5.037614 3.754202 1.344717 12 C 4.052416 3.005694 5.794463 2.422955 1.442461 13 C 4.016653 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302498 9.520254 4.940034 5.875124 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078202 20 C 3.979944 7.583908 9.423987 4.683237 5.988810 21 C 4.700435 8.667914 10.762687 5.995804 6.960616 22 C 6.075046 9.888377 11.539443 6.874207 7.863138 23 C 6.759568 10.151874 11.111768 6.676145 7.916690 24 C 6.290302 9.249890 9.820762 5.529110 7.077602 25 C 4.973005 7.936140 8.906637 4.399948 6.066373 26 C 5.254861 2.375945 3.627894 2.357729 2.957919 27 C 6.423560 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045414 30 C 6.926739 2.346904 3.614158 4.797022 4.627960 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994049 6.873615 6.522726 4.708324 3.122847 33 H 6.728632 3.344516 4.855336 4.247140 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237576 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214659 10.599991 6.001381 6.793494 37 H 4.426876 8.677932 11.294894 6.499532 7.203639 38 H 6.776609 10.749758 12.580015 7.892976 8.702684 39 H 7.115645 9.692803 9.657528 5.724739 7.417892 40 H 4.911217 7.321503 7.914546 3.567111 5.593923 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008082 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108322 2.313097 6.128543 3.364951 2.072362 45 H 3.472945 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538138 2.604294 5.144469 47 H 3.518546 4.379209 6.626847 3.933374 5.938469 48 H 4.646104 3.475038 4.927576 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429568 6.390479 0.000000 9 N 9.083004 11.161440 7.616853 0.000000 10 C 1.321603 1.358164 5.710042 9.849448 0.000000 11 C 2.203381 1.322076 5.622080 11.240215 2.086644 12 C 2.430592 3.595027 3.343741 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704540 6.833469 3.156241 10.327122 6.707393 16 C 4.711090 6.398082 1.304307 8.879928 5.968642 17 C 5.997134 8.001864 2.305017 7.760174 7.317597 18 C 5.207977 7.321509 1.376173 6.856096 6.512289 19 C 8.153579 10.291407 6.471179 1.163359 9.006870 20 C 5.575663 7.805376 2.454857 5.389449 6.798389 21 C 6.462750 8.719625 3.724415 4.831541 7.648986 22 C 7.175657 9.430188 4.867732 3.509057 8.251526 23 C 7.107233 9.311196 5.075045 2.592278 8.082028 24 C 6.308679 8.458278 4.238822 3.509269 7.277822 25 C 5.492516 7.666663 2.858267 4.832168 6.595771 26 C 3.956542 4.229989 4.394267 11.252934 4.540622 27 C 4.285108 4.257644 5.156892 11.401964 4.591686 28 C 5.349028 4.780783 6.511809 12.710872 5.401309 29 C 6.049650 5.253085 7.185871 13.809298 6.093158 30 C 5.821942 5.226272 6.663021 13.695086 6.053961 31 C 4.845278 4.734397 5.331328 12.482713 5.328046 32 H 2.100639 2.150681 6.335893 9.550236 1.081672 33 H 3.230915 2.150446 6.104118 12.182881 3.146765 34 H 3.244092 4.993173 1.871395 8.084037 4.359045 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861117 8.893531 3.349020 7.722134 8.170931 37 H 6.824871 9.042653 4.066022 5.637492 8.040840 38 H 7.996018 10.236481 5.828110 3.490161 9.043059 39 H 6.581199 8.608181 4.881061 3.490927 7.422731 40 H 5.110924 7.163560 2.511483 5.648211 6.181683 41 H 4.071571 4.329649 4.902118 10.586251 4.387290 42 H 6.986739 5.958527 8.262182 14.807143 6.900478 43 H 6.627072 5.915896 7.425731 14.613903 6.837944 44 H 3.262780 3.967376 4.052496 10.891575 4.125059 45 H 2.527668 4.201174 2.745721 9.134521 3.762863 46 H 5.591409 6.853675 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472765 10.541406 7.685211 48 H 6.028824 6.809968 4.157436 11.270757 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162907 4.732670 4.781259 3.914684 4.691801 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281977 8.883463 8.850535 8.888888 9.227831 20 C 7.321846 5.299509 5.225501 4.916065 5.463558 21 C 8.296083 6.323471 6.462056 6.129625 6.763635 22 C 9.167533 7.399505 7.522740 7.323847 7.871839 23 C 9.170475 7.597956 7.554992 7.514545 7.902724 24 C 8.299161 6.772811 6.532826 6.569519 6.830934 25 C 7.332738 5.582678 5.284205 5.209737 5.523345 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688093 28 C 4.185643 4.691623 3.804264 4.784176 4.697603 29 C 4.493849 5.048854 4.347037 5.135730 5.138070 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092113 2.557070 3.118738 3.625005 32 H 3.131285 4.454135 5.157499 6.596031 7.552776 33 H 1.080664 2.847510 3.526870 4.801230 5.821443 34 H 4.365929 2.663780 1.921353 2.471824 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081213 5.685949 5.840077 4.953261 5.697624 37 H 8.535403 6.468714 6.753634 6.299216 7.052406 38 H 9.998904 8.254148 8.482646 8.257798 8.857621 39 H 8.556017 7.242460 6.880324 7.045017 7.164377 40 H 6.799345 5.117470 4.578736 4.582174 4.735847 41 H 3.864708 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109389 43 H 4.862910 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193518 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988886 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704985 27 C 4.868738 7.214201 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201988 7.933822 12.641439 9.044799 31 C 4.514053 6.830262 6.574604 11.406288 7.713078 32 H 6.759463 7.928158 7.032787 8.803395 7.107629 33 H 5.676760 7.563840 7.156548 11.194091 8.009230 34 H 2.412188 4.131128 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359003 5.079785 4.953023 9.799768 6.063348 45 H 2.559325 3.872748 3.486413 8.044743 4.415804 46 H 2.756281 4.797668 4.168665 8.517692 5.050028 47 H 2.702896 4.532620 4.420898 9.432840 5.596719 48 H 3.435155 5.726814 5.396809 10.189075 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967895 8.999532 8.949006 7.849211 6.649381 27 C 8.626745 9.520299 9.268237 8.057027 6.988823 28 C 10.013042 10.904590 10.627080 9.395069 8.353975 29 C 10.780093 11.772780 11.621965 10.443722 9.319229 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911929 10.034651 10.110673 9.076478 7.823894 32 H 7.867470 8.299731 8.023355 7.273100 6.785116 33 H 9.013164 9.971216 10.031250 9.140866 8.092027 34 H 5.029540 5.920319 5.767782 4.661050 3.470595 35 H 6.797985 8.064121 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173973 8.951194 8.567424 7.305158 6.340684 42 H 11.858652 12.838874 12.658546 11.460487 10.359554 43 H 11.003395 12.152337 12.248318 11.207786 9.956579 44 H 7.008914 8.164293 8.484999 7.726825 6.498053 45 H 5.334543 6.432045 6.740162 6.042627 4.862018 46 H 6.414540 7.393461 7.255447 6.089002 4.861688 47 H 6.811011 7.960329 8.092219 7.109952 5.798135 48 H 7.817979 8.910327 8.888746 7.764269 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506549 5.411275 6.186164 6.971283 7.045965 33 H 3.029877 3.510030 3.877420 3.859450 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271802 8.289872 9.586884 10.019058 9.199673 37 H 8.272334 9.073239 10.446636 11.099620 10.462033 38 H 9.975153 10.539347 11.924633 12.764110 12.310564 39 H 8.075044 8.096452 9.378545 10.519668 10.509921 40 H 5.840153 6.067105 7.410088 8.421879 8.264976 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465036 5.683900 6.108660 5.413907 46 H 3.330014 3.685452 4.785986 5.491122 5.257611 47 H 4.009168 4.748928 5.679545 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362699 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986964 4.937417 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829451 8.733362 8.487919 5.171037 5.219397 37 H 9.082590 8.327744 9.187045 5.558408 6.815498 38 H 10.966889 9.048675 10.807339 6.942573 8.936775 39 H 9.374135 7.326235 9.422365 4.961473 8.060636 40 H 7.073682 6.437651 7.516823 2.702914 5.604245 41 H 3.371253 5.057038 4.095686 3.176298 4.531468 42 H 3.392062 7.728214 4.621484 6.934235 6.071577 43 H 2.137780 7.850326 3.939598 6.552772 4.572899 44 H 2.797607 5.163371 2.683812 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055813 46 H 4.260037 7.310677 6.159194 2.615243 3.063802 47 H 4.433247 8.530171 6.745736 3.861946 2.517265 48 H 3.079504 7.764846 5.621629 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731770 9.991253 7.242774 5.377111 42 H 11.087191 12.184142 13.834690 11.494192 9.442576 43 H 9.715105 11.114768 13.068676 11.478331 9.188116 44 H 5.965666 7.011491 8.965232 8.253489 6.074759 45 H 4.771482 5.428515 7.244080 6.627494 4.575419 46 H 5.813910 6.860715 8.424548 6.308439 3.967557 47 H 5.432653 7.011761 8.900363 7.515218 5.116888 48 H 6.732058 8.111574 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539573 7.164290 6.067818 1.773145 0.000000 46 H 3.523808 6.455018 6.092632 4.758722 4.400693 47 H 4.916953 6.925601 6.014275 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573344211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029271510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000012 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3260 2998. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 856. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3094 1479. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000183 -0.000003040 -0.000001845 2 9 -0.000000482 -0.000001618 -0.000000954 3 9 0.000002158 0.000002610 0.000001263 4 8 0.000000643 0.000000782 0.000000270 5 7 -0.000002188 0.000000763 0.000000757 6 7 -0.000002077 0.000001338 0.000001269 7 7 -0.000002801 0.000002037 0.000001831 8 7 0.000000405 -0.000000883 -0.000000674 9 7 0.000000110 0.000002008 0.000001222 10 6 -0.000002743 0.000002427 0.000002004 11 6 -0.000002376 0.000001185 0.000001216 12 6 -0.000001454 -0.000000469 -0.000000026 13 6 0.000000189 -0.000000122 -0.000000153 14 6 0.000000747 -0.000001325 -0.000000938 15 6 0.000002299 -0.000001095 -0.000001074 16 6 0.000000327 -0.000001661 -0.000001138 17 6 -0.000000430 -0.000002502 -0.000001610 18 6 0.000000003 -0.000001389 -0.000000809 19 6 0.000000100 0.000001454 0.000000867 20 6 0.000000044 -0.000000668 -0.000000377 21 6 -0.000000698 -0.000001016 -0.000000589 22 6 -0.000000517 -0.000000429 -0.000000152 23 6 0.000000016 0.000000740 0.000000478 24 6 0.000000788 0.000001101 0.000000628 25 6 0.000000792 0.000000388 0.000000135 26 6 0.000000481 0.000000183 0.000000054 27 6 0.000001253 0.000001239 0.000000532 28 6 0.000001353 0.000001580 0.000000829 29 6 0.000001146 0.000000844 0.000000314 30 6 0.000000506 -0.000000253 -0.000000254 31 6 0.000000066 -0.000000518 -0.000000351 32 1 -0.000003014 0.000003062 0.000002454 33 1 -0.000002318 0.000000696 0.000000842 34 1 0.000000592 0.000000383 0.000000290 35 1 0.000000333 -0.000001984 -0.000001333 36 1 -0.000000653 -0.000003142 -0.000001866 37 1 -0.000001296 -0.000001848 -0.000000962 38 1 -0.000001221 -0.000000646 -0.000000213 39 1 0.000001366 0.000001940 0.000001005 40 1 0.000001323 0.000000717 0.000000199 41 1 0.000001448 0.000001835 0.000000918 42 1 0.000001353 0.000001118 0.000000492 43 1 0.000000138 -0.000000840 -0.000000554 44 1 -0.000001853 -0.000001019 -0.000000378 45 1 -0.000001711 -0.000000588 -0.000000065 46 1 0.000002716 -0.000000444 -0.000000757 47 1 0.000002723 -0.000001959 -0.000001718 48 1 0.000002600 -0.000000974 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000031 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -4.05D-11 DEPred=-6.47D-12 R= 6.26D+00 Trust test= 6.26D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.74800425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 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2.11948 -0.00000 0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10987 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.032284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464224 9.475800 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082882 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923566 7 7 0 2.699882 12.491258 4.453075 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263593 11.912352 10 6 0 3.051021 11.701030 5.500382 11 6 0 1.453051 12.115841 4.224252 12 6 0 -0.144420 10.404215 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519712 7.874379 5.800287 17 6 0 -2.201391 7.296836 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089880 6.417066 10.052484 22 6 0 0.857220 5.852482 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251690 5.350571 8.964498 25 6 0 1.295006 5.914467 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203944 9.323246 2.033710 28 6 0 1.350987 9.800105 0.739062 29 6 0 0.394717 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024545 11.737377 5.970428 33 1 0 0.791162 12.502618 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104584 8.979827 37 1 0 -0.985647 6.851675 10.484773 38 1 0 0.697446 5.832025 11.965097 39 1 0 3.163575 4.934076 8.548900 40 1 0 1.454370 5.936695 7.061480 41 1 0 1.972797 8.705783 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 -0.975085 11.056995 4.874438 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495023 3.601593 48 1 0 -1.346511 7.412870 2.400685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414366 3.857453 5.491192 2.828178 0.000000 6 N 5.918665 5.158677 6.044079 3.047587 1.349151 7 N 7.604252 5.267277 5.338010 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074953 10 C 7.199032 5.799409 5.911987 3.990906 2.080843 11 C 6.558810 3.964821 5.037615 3.754219 1.344717 12 C 4.052409 3.005696 5.794459 2.422956 1.442461 13 C 4.016651 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744833 3.802889 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250792 17 C 1.714922 6.302495 9.520255 4.940033 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505281 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667909 10.762679 5.995797 6.960613 22 C 6.075047 9.888373 11.539435 6.874201 7.863138 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249894 9.820766 5.529115 7.077627 25 C 4.973003 7.936144 8.906643 4.399954 6.066398 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926739 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994057 6.873603 6.522679 4.708324 3.122848 33 H 6.728616 3.344502 4.855360 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793492 37 H 4.426877 8.677922 11.294882 6.499520 7.203625 38 H 6.776610 10.749752 12.580004 7.892967 8.702678 39 H 7.115644 9.692811 9.657537 5.724748 7.417928 40 H 4.911214 7.321512 7.914558 3.567127 5.593960 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368714 2.559799 4.514153 5.767060 5.364669 44 H 4.108308 2.313099 6.128542 3.364951 2.072361 45 H 3.472942 3.844877 6.735544 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144471 47 H 3.518553 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390494 0.000000 9 N 9.083026 11.161474 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849483 0.000000 11 C 2.203381 1.322076 5.622091 11.240238 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711099 6.398087 1.304306 8.879927 5.968651 17 C 5.997146 8.001868 2.305017 7.760174 7.317608 18 C 5.207992 7.321522 1.376173 6.856096 6.512306 19 C 8.153601 10.291440 6.471179 1.163359 9.006905 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462757 8.719631 3.724413 4.831542 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251543 23 C 7.107255 9.311226 5.075044 2.592278 8.082060 24 C 6.308712 8.458322 4.238823 3.509268 7.277867 25 C 5.492549 7.666704 2.858268 4.832168 6.595814 26 C 3.956525 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257636 5.156893 11.401961 4.591662 28 C 5.348998 4.780765 6.511810 12.710868 5.401277 29 C 6.049623 5.253062 7.185872 13.809296 6.093126 30 C 5.821921 5.226248 6.663021 13.695084 6.053935 31 C 4.845263 4.734380 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550280 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993190 1.871396 8.084035 4.359057 35 H 5.084490 6.084802 3.317761 10.924846 6.118859 36 H 6.861128 8.893532 3.349020 7.722133 8.170942 37 H 6.824868 9.042643 4.066019 5.637493 8.040838 38 H 7.996021 10.236484 5.828108 3.490162 9.043067 39 H 6.581241 8.608240 4.881062 3.490926 7.422789 40 H 5.110968 7.163614 2.511485 5.648211 6.181737 41 H 4.071544 4.329648 4.902119 10.586247 4.387270 42 H 6.986710 5.958500 8.262183 14.807140 6.900443 43 H 6.627054 5.915870 7.425732 14.613901 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959013 9.579966 6.576259 47 H 6.617915 7.836974 3.472763 10.541401 7.685211 48 H 6.028815 6.809965 4.157434 11.270751 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732665 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227827 20 C 7.321857 5.299508 5.225500 4.916065 5.463556 21 C 8.296081 6.323461 6.462049 6.129623 6.763635 22 C 9.167536 7.399497 7.522735 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299194 6.772821 6.532831 6.569518 6.830928 25 C 7.332769 5.582689 5.284210 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081207 5.685942 5.840074 4.953262 5.697628 37 H 8.535386 6.468696 6.753623 6.299212 7.052408 38 H 9.998898 8.254136 8.482637 8.257795 8.857622 39 H 8.556063 7.242476 6.880332 7.045018 7.164369 40 H 6.799390 5.117490 4.578748 4.582176 4.735838 41 H 3.864719 3.802703 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760442 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715528 10.201820 6.704984 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692783 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201986 7.933821 12.641437 9.044799 31 C 4.514053 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928175 7.032809 8.803439 7.107659 33 H 5.676759 7.563830 7.156549 11.194110 8.009237 34 H 2.412190 4.131127 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824475 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048593 9.603846 13.824027 10.567394 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079774 4.953016 9.799768 6.063343 45 H 2.559328 3.872745 3.486412 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532625 4.420900 9.432836 5.596719 48 H 3.435155 5.726816 5.396808 10.189070 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999526 8.949004 7.849216 6.649386 27 C 8.626738 9.520292 9.268235 8.057031 6.988829 28 C 10.013035 10.904583 10.627078 9.395073 8.353980 29 C 10.780086 11.772774 11.621963 10.443726 9.319234 30 C 10.267460 11.363523 11.376711 10.291145 9.073512 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867489 8.299755 8.023395 7.273153 6.785165 33 H 9.013156 9.971214 10.031265 9.140897 8.092055 34 H 5.029533 5.920313 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261549 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305162 6.340690 42 H 11.858646 12.838868 12.658544 11.460491 10.359559 43 H 11.003389 12.152332 12.248317 11.207790 9.956583 44 H 7.008901 8.164282 8.484998 7.726832 6.498060 45 H 5.334532 6.432036 6.740162 6.042636 4.862029 46 H 6.414540 7.393459 7.255443 6.088994 4.861681 47 H 6.811015 7.960331 8.092215 7.109944 5.798126 48 H 7.817978 8.910326 8.888742 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411245 6.186124 6.971244 7.045935 33 H 3.029890 3.510053 3.877441 3.859460 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199672 37 H 8.272322 9.073227 10.446625 11.099609 10.462022 38 H 9.975144 10.539337 11.924622 12.764100 12.310556 39 H 8.075052 8.096461 9.378554 10.519676 10.509929 40 H 5.840164 6.067118 7.410100 8.421890 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002379 5.433433 48 H 2.665080 3.207652 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829449 8.733380 8.487905 5.171036 5.219397 37 H 9.082579 8.327750 9.187022 5.558398 6.815495 38 H 10.966880 9.048692 10.807328 6.942565 8.936773 39 H 9.374143 7.326301 9.422409 4.961481 8.060638 40 H 7.073691 6.437710 7.516865 2.702928 5.604247 41 H 3.371253 5.057008 4.095714 3.176298 4.531471 42 H 3.392062 7.728170 4.621492 6.934235 6.071579 43 H 2.137780 7.850296 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055818 46 H 4.260037 7.310675 6.159208 2.615241 3.063802 47 H 4.433247 8.530170 6.745740 3.861945 2.517265 48 H 3.079504 7.764836 5.621637 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731758 9.991243 7.242784 5.377124 42 H 11.087191 12.184131 13.834680 11.494200 9.442586 43 H 9.715103 11.114758 13.068668 11.478339 9.188125 44 H 5.965654 7.011468 8.965217 8.253503 6.074774 45 H 4.771477 5.428495 7.244066 6.627509 4.575439 46 H 5.813914 6.860717 8.424548 6.308429 3.967545 47 H 5.432660 7.011770 8.900368 7.515206 5.116873 48 H 6.732061 8.111575 9.907311 8.017846 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845064 48 H 3.563138 5.188303 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574155325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030082366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000248 -0.000002990 -0.000001921 2 9 -0.000000530 -0.000001594 -0.000000912 3 9 0.000002068 0.000002614 0.000001316 4 8 0.000000595 0.000000718 0.000000461 5 7 -0.000001879 0.000000594 0.000000860 6 7 -0.000002455 0.000001559 0.000001300 7 7 -0.000002813 0.000002301 0.000001896 8 7 0.000000453 -0.000000876 -0.000000620 9 7 0.000000190 0.000001977 0.000001300 10 6 -0.000002706 0.000002166 0.000001895 11 6 -0.000002441 0.000001060 0.000001078 12 6 -0.000001387 -0.000000239 0.000000069 13 6 0.000000079 -0.000000208 -0.000000116 14 6 0.000000765 -0.000001284 -0.000000976 15 6 0.000002298 -0.000001215 -0.000001194 16 6 0.000000429 -0.000001601 -0.000001049 17 6 -0.000000316 -0.000002577 -0.000001487 18 6 0.000000048 -0.000001368 -0.000000982 19 6 -0.000000044 0.000001500 0.000000757 20 6 0.000000025 -0.000000666 -0.000000473 21 6 -0.000000673 -0.000001075 -0.000000464 22 6 -0.000000699 -0.000000348 -0.000000108 23 6 0.000000203 0.000000672 0.000000450 24 6 0.000000812 0.000001110 0.000000622 25 6 0.000000788 0.000000432 0.000000134 26 6 0.000000518 0.000000157 -0.000000019 27 6 0.000001077 0.000001259 0.000000655 28 6 0.000001586 0.000001540 0.000000656 29 6 0.000001081 0.000000846 0.000000360 30 6 0.000000382 -0.000000221 -0.000000199 31 6 0.000000255 -0.000000599 -0.000000394 32 1 -0.000002995 0.000003063 0.000002485 33 1 -0.000002293 0.000000678 0.000000822 34 1 0.000000519 0.000000522 0.000000097 35 1 0.000000373 -0.000002004 -0.000001323 36 1 -0.000000740 -0.000003132 -0.000001866 37 1 -0.000001302 -0.000001880 -0.000000962 38 1 -0.000001240 -0.000000660 -0.000000214 39 1 0.000001377 0.000001965 0.000000984 40 1 0.000001340 0.000000715 0.000000236 41 1 0.000001461 0.000001835 0.000000904 42 1 0.000001370 0.000001121 0.000000452 43 1 0.000000160 -0.000000835 -0.000000565 44 1 -0.000001818 -0.000001038 -0.000000288 45 1 -0.000001710 -0.000000657 -0.000000141 46 1 0.000002705 -0.000000436 -0.000000750 47 1 0.000002734 -0.000001926 -0.000001703 48 1 0.000002594 -0.000000977 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000032 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 5.46D-12 DEPred=-6.03D-12 R=-9.05D-01 Trust test=-9.05D-01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.72702380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -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 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.770380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984555 6.706574 2 9 0 -2.013902 10.796829 2.824172 3 9 0 2.464209 9.475789 0.054674 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082888 11.160496 5.095213 6 7 0 2.109123 10.876168 5.923588 7 7 0 2.699905 12.491237 4.453089 8 7 0 -0.529462 7.361487 6.476718 9 7 0 3.814897 4.263608 11.912354 10 6 0 3.051025 11.701016 5.500408 11 6 0 1.453075 12.115824 4.224252 12 6 0 -0.144419 10.404217 5.144750 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099896 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296830 8.062142 18 6 0 -0.888186 7.035689 7.764749 19 6 0 3.015962 4.735903 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089887 6.417053 10.052481 22 6 0 0.857213 5.852472 10.892011 23 6 0 2.034410 5.315568 10.349295 24 6 0 2.251702 5.350597 8.964500 25 6 0 1.295017 5.914489 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350976 9.800098 0.739054 29 6 0 0.394707 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893632 10.448153 2.145099 32 1 0 4.024543 11.737361 5.970467 33 1 0 0.791198 12.502598 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242407 8.956951 4.125579 36 1 0 -2.739530 7.104575 8.979822 37 1 0 -0.985663 6.851646 10.484769 38 1 0 0.697433 5.832002 11.965093 39 1 0 3.163595 4.934116 8.548904 40 1 0 1.454389 5.936729 7.061482 41 1 0 1.972788 8.705778 2.481422 42 1 0 0.543984 10.955174 -0.885128 43 1 0 -1.529222 11.547653 0.425439 44 1 0 -0.975079 11.057003 4.874434 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498538 6.482911 3.651310 47 1 0 -2.273884 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414370 3.857459 5.491204 2.828172 0.000000 6 N 5.918658 5.158683 6.044112 3.047592 1.349151 7 N 7.604256 5.267292 5.338027 4.417396 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352091 9 N 9.344814 12.619545 13.022893 8.918358 10.074937 10 C 7.199028 5.799420 5.912022 3.990902 2.080843 11 C 6.558820 3.964833 5.037614 3.754202 1.344717 12 C 4.052416 3.005694 5.794462 2.422955 1.442461 13 C 4.016653 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302498 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293920 19 C 8.184068 11.505281 12.133928 7.885543 9.078201 20 C 3.979944 7.583908 9.423987 4.683237 5.988810 21 C 4.700435 8.667914 10.762686 5.995803 6.960615 22 C 6.075046 9.888377 11.539442 6.874207 7.863137 23 C 6.759568 10.151873 11.111768 6.676145 7.916689 24 C 6.290302 9.249890 9.820762 5.529110 7.077602 25 C 4.973005 7.936140 8.906637 4.399948 6.066373 26 C 5.254861 2.375945 3.627894 2.357729 2.957919 27 C 6.423560 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045414 30 C 6.926739 2.346904 3.614158 4.797022 4.627960 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994048 6.873615 6.522726 4.708324 3.122847 33 H 6.728633 3.344516 4.855337 4.247141 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237576 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214659 10.599991 6.001381 6.793494 37 H 4.426876 8.677931 11.294893 6.499531 7.203638 38 H 6.776609 10.749758 12.580014 7.892975 8.702683 39 H 7.115645 9.692803 9.657529 5.724739 7.417892 40 H 4.911217 7.321503 7.914546 3.567112 5.593923 41 H 6.561618 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008082 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108322 2.313097 6.128542 3.364951 2.072362 45 H 3.472945 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538138 2.604294 5.144469 47 H 3.518546 4.379209 6.626847 3.933374 5.938469 48 H 4.646104 3.475038 4.927576 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429568 6.390479 0.000000 9 N 9.083002 11.161438 7.616853 0.000000 10 C 1.321603 1.358164 5.710042 9.849446 0.000000 11 C 2.203381 1.322076 5.622080 11.240214 2.086644 12 C 2.430592 3.595027 3.343741 9.959102 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327122 6.707393 16 C 4.711090 6.398082 1.304306 8.879927 5.968642 17 C 5.997134 8.001864 2.305017 7.760174 7.317596 18 C 5.207977 7.321509 1.376173 6.856096 6.512289 19 C 8.153578 10.291406 6.471179 1.163359 9.006869 20 C 5.575662 7.805376 2.454857 5.389448 6.798388 21 C 6.462748 8.719624 3.724415 4.831541 7.648985 22 C 7.175655 9.430187 4.867732 3.509057 8.251525 23 C 7.107232 9.311195 5.075045 2.592278 8.082027 24 C 6.308678 8.458277 4.238822 3.509268 7.277821 25 C 5.492515 7.666662 2.858267 4.832168 6.595770 26 C 3.956542 4.229990 4.394267 11.252934 4.540622 27 C 4.285107 4.257644 5.156892 11.401963 4.591686 28 C 5.349028 4.780783 6.511809 12.710871 5.401309 29 C 6.049650 5.253086 7.185871 13.809298 6.093157 30 C 5.821942 5.226272 6.663021 13.695085 6.053961 31 C 4.845278 4.734397 5.331327 12.482713 5.328046 32 H 2.100639 2.150681 6.335892 9.550234 1.081672 33 H 3.230915 2.150446 6.104118 12.182880 3.146765 34 H 3.244091 4.993173 1.871395 8.084037 4.359045 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861116 8.893530 3.349020 7.722134 8.170931 37 H 6.824870 9.042652 4.066022 5.637492 8.040839 38 H 7.996016 10.236479 5.828110 3.490161 9.043057 39 H 6.581198 8.608180 4.881061 3.490927 7.422730 40 H 5.110924 7.163560 2.511483 5.648211 6.181683 41 H 4.071570 4.329649 4.902118 10.586251 4.387290 42 H 6.986739 5.958527 8.262181 14.807142 6.900478 43 H 6.627073 5.915896 7.425731 14.613902 6.837945 44 H 3.262780 3.967376 4.052496 10.891575 4.125059 45 H 2.527668 4.201174 2.745721 9.134520 3.762863 46 H 5.591408 6.853675 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472766 10.541406 7.685211 48 H 6.028824 6.809968 4.157436 11.270757 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162907 4.732670 4.781259 3.914684 4.691801 18 C 6.620000 4.331809 4.226515 3.661933 4.345186 19 C 10.281976 8.883463 8.850535 8.888888 9.227831 20 C 7.321845 5.299509 5.225500 4.916065 5.463558 21 C 8.296083 6.323470 6.462056 6.129625 6.763635 22 C 9.167532 7.399504 7.522740 7.323847 7.871839 23 C 9.170474 7.597956 7.554992 7.514545 7.902724 24 C 8.299160 6.772811 6.532826 6.569519 6.830934 25 C 7.332737 5.582678 5.284205 5.209738 5.523345 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493850 5.048854 4.347037 5.135730 5.138070 30 C 4.199807 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092113 2.557070 3.118738 3.625005 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526870 4.801230 5.821443 34 H 4.365929 2.663780 1.921353 2.471824 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081213 5.685949 5.840077 4.953261 5.697624 37 H 8.535402 6.468713 6.753634 6.299216 7.052406 38 H 9.998902 8.254147 8.482645 8.257798 8.857621 39 H 8.556016 7.242460 6.880324 7.045017 7.164377 40 H 6.799346 5.117470 4.578736 4.582174 4.735847 41 H 3.864709 3.802707 2.723001 3.875157 3.838152 42 H 5.317831 6.094004 5.431359 6.189482 6.109389 43 H 4.862910 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201988 7.933822 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713077 32 H 6.759462 7.928158 7.032786 8.803394 7.107628 33 H 5.676760 7.563840 7.156548 11.194091 8.009229 34 H 2.412188 4.131128 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359003 5.079785 4.953023 9.799768 6.063348 45 H 2.559325 3.872748 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517692 5.050028 47 H 2.702896 4.532620 4.420898 9.432840 5.596720 48 H 3.435155 5.726814 5.396809 10.189075 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967895 8.999531 8.949005 7.849211 6.649381 27 C 8.626745 9.520299 9.268237 8.057027 6.988823 28 C 10.013042 10.904590 10.627080 9.395070 8.353975 29 C 10.780093 11.772780 11.621965 10.443722 9.319229 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911929 10.034651 10.110673 9.076478 7.823894 32 H 7.867469 8.299729 8.023353 7.273099 6.785115 33 H 9.013163 9.971215 10.031249 9.140866 8.092027 34 H 5.029539 5.920318 5.767781 4.661050 3.470595 35 H 6.797985 8.064120 8.383643 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567423 7.305158 6.340684 42 H 11.858652 12.838874 12.658546 11.460487 10.359554 43 H 11.003395 12.152337 12.248318 11.207786 9.956579 44 H 7.008914 8.164292 8.484999 7.726825 6.498053 45 H 5.334543 6.432044 6.740162 6.042627 4.862018 46 H 6.414540 7.393461 7.255448 6.089002 4.861688 47 H 6.811012 7.960329 8.092219 7.109953 5.798135 48 H 7.817979 8.910327 8.888746 7.764269 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506549 5.411275 6.186163 6.971283 7.045966 33 H 3.029877 3.510030 3.877421 3.859451 3.416731 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009176 5.062401 4.102054 36 H 7.271802 8.289872 9.586884 10.019058 9.199673 37 H 8.272333 9.073238 10.446636 11.099619 10.462032 38 H 9.975152 10.539347 11.924632 12.764109 12.310564 39 H 8.075044 8.096452 9.378545 10.519668 10.509921 40 H 5.840153 6.067106 7.410089 8.421880 8.264976 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908331 4.960762 4.031272 45 H 3.453177 4.465036 5.683900 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491122 5.257611 47 H 4.009168 4.748928 5.679545 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362699 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986964 4.937417 0.000000 35 H 2.822265 7.099926 4.713168 3.478063 0.000000 36 H 7.829451 8.733362 8.487919 5.171037 5.219397 37 H 9.082590 8.327743 9.187044 5.558408 6.815498 38 H 10.966888 9.048673 10.807338 6.942573 8.936775 39 H 9.374135 7.326234 9.422365 4.961473 8.060636 40 H 7.073682 6.437651 7.516823 2.702914 5.604245 41 H 3.371253 5.057037 4.095686 3.176298 4.531469 42 H 3.392062 7.728213 4.621484 6.934235 6.071577 43 H 2.137780 7.850326 3.939598 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055813 46 H 4.260037 7.310676 6.159194 2.615243 3.063802 47 H 4.433247 8.530170 6.745737 3.861946 2.517265 48 H 3.079504 7.764846 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731769 9.991253 7.242774 5.377111 42 H 11.087191 12.184142 13.834689 11.494192 9.442576 43 H 9.715105 11.114768 13.068676 11.478331 9.188116 44 H 5.965666 7.011490 8.965232 8.253490 6.074759 45 H 4.771482 5.428514 7.244079 6.627494 4.575419 46 H 5.813910 6.860715 8.424549 6.308439 3.967557 47 H 5.432653 7.011761 8.900363 7.515218 5.116889 48 H 6.732058 8.111574 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510141 0.000000 45 H 4.539573 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092632 4.758722 4.400693 47 H 4.916953 6.925601 6.014275 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573715072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029642372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1394 610. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000197 -0.000003034 -0.000001839 2 9 -0.000000491 -0.000001618 -0.000000953 3 9 0.000002155 0.000002613 0.000001268 4 8 0.000000641 0.000000773 0.000000278 5 7 -0.000002184 0.000000683 0.000000844 6 7 -0.000002137 0.000001347 0.000001225 7 7 -0.000002716 0.000002028 0.000001912 8 7 0.000000394 -0.000000885 -0.000000666 9 7 0.000000078 0.000002027 0.000001194 10 6 -0.000002729 0.000002488 0.000001921 11 6 -0.000002388 0.000001186 0.000001208 12 6 -0.000001449 -0.000000449 -0.000000025 13 6 0.000000182 -0.000000126 -0.000000152 14 6 0.000000747 -0.000001325 -0.000000942 15 6 0.000002298 -0.000001096 -0.000001077 16 6 0.000000360 -0.000001673 -0.000001127 17 6 -0.000000420 -0.000002507 -0.000001595 18 6 0.000000010 -0.000001386 -0.000000825 19 6 0.000000310 0.000001329 0.000001054 20 6 0.000000039 -0.000000669 -0.000000373 21 6 -0.000000727 -0.000000995 -0.000000622 22 6 -0.000000665 -0.000000355 -0.000000107 23 6 -0.000000018 0.000000759 0.000000432 24 6 0.000000796 0.000001110 0.000000471 25 6 0.000000752 0.000000409 0.000000111 26 6 0.000000481 0.000000178 0.000000058 27 6 0.000001251 0.000001239 0.000000535 28 6 0.000001365 0.000001580 0.000000819 29 6 0.000001139 0.000000848 0.000000318 30 6 0.000000502 -0.000000254 -0.000000249 31 6 0.000000072 -0.000000515 -0.000000367 32 1 -0.000003029 0.000003055 0.000002448 33 1 -0.000002339 0.000000712 0.000000822 34 1 0.000000591 0.000000387 0.000000281 35 1 0.000000331 -0.000001982 -0.000001335 36 1 -0.000000650 -0.000003138 -0.000001876 37 1 -0.000001276 -0.000001850 -0.000000964 38 1 -0.000001210 -0.000000646 -0.000000180 39 1 0.000001388 0.000001918 0.000001005 40 1 0.000001321 0.000000708 0.000000213 41 1 0.000001452 0.000001834 0.000000918 42 1 0.000001355 0.000001119 0.000000491 43 1 0.000000140 -0.000000842 -0.000000554 44 1 -0.000001853 -0.000001020 -0.000000375 45 1 -0.000001712 -0.000000590 -0.000000068 46 1 0.000002717 -0.000000444 -0.000000756 47 1 0.000002724 -0.000001957 -0.000001718 48 1 0.000002600 -0.000000974 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000039 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 4.77D-11 DEPred=-5.77D-12 R=-8.27D+00 Trust test=-8.27D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.13183417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 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0.00000 3.13993 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01630 0.00000 0.00000 0.00000 0.00000 0.01630 D89 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D90 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D91 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D95 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13272 D99 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D100 0.00495 0.00000 0.00000 -0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.102006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706577 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464229 9.475805 0.054689 4 8 0 1.049264 8.394189 4.507856 5 7 0 1.082879 11.160502 5.095208 6 7 0 2.109131 10.876171 5.923561 7 7 0 2.699876 12.491264 4.453075 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814891 4.263591 11.912351 10 6 0 3.051019 11.701032 5.500377 11 6 0 1.453045 12.115845 4.224254 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376695 7.099891 3.447590 16 6 0 -1.519712 7.874377 5.800287 17 6 0 -2.201390 7.296838 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015957 4.735889 11.210894 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417074 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034406 5.315557 10.349295 24 6 0 2.251685 5.350561 8.964497 25 6 0 1.295001 5.914457 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800108 0.739065 29 6 0 0.394720 10.599316 0.128564 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024544 11.737379 5.970420 33 1 0 0.791152 12.502625 3.462588 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956945 4.125577 36 1 0 -2.739526 7.104588 8.979828 37 1 0 -0.985639 6.851690 10.484774 38 1 0 0.697453 5.832039 11.965098 39 1 0 3.163567 4.934059 8.548898 40 1 0 1.454362 5.936679 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544001 10.955183 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498532 6.482907 3.651314 47 1 0 -2.273878 6.495021 3.601591 48 1 0 -1.346509 7.412869 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414364 3.857452 5.491189 2.828180 0.000000 6 N 5.918664 5.158676 6.044069 3.047585 1.349151 7 N 7.604250 5.267274 5.338006 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352102 9 N 9.344814 12.619546 13.022888 8.918357 10.074955 10 C 7.199031 5.799407 5.911977 3.990906 2.080843 11 C 6.558807 3.964819 5.037616 3.754224 1.344717 12 C 4.052406 3.005696 5.794457 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900318 2.441686 3.831635 15 C 3.744835 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505281 12.133924 7.885541 9.078219 20 C 3.979944 7.583907 9.423986 4.683236 5.988820 21 C 4.700435 8.667906 10.762676 5.995793 6.960608 22 C 6.075047 9.888371 11.539432 6.874198 7.863134 23 C 6.759568 10.151873 11.111765 6.676143 7.916705 24 C 6.290301 9.249896 9.820768 5.529117 7.077635 25 C 4.973003 7.936146 8.906645 4.399958 6.066407 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626400 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848567 3.620325 2.355970 4.946636 5.045399 30 C 6.926738 2.346904 3.614158 4.797021 4.627946 31 C 5.594078 1.355625 4.073139 3.684588 3.621762 32 H 7.994057 6.873601 6.522666 4.708323 3.122848 33 H 6.728611 3.344500 4.855367 4.247169 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244497 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001378 6.793489 37 H 4.426877 8.677916 11.294877 6.499515 7.203614 38 H 6.776610 10.749747 12.579999 7.892962 8.702670 39 H 7.115643 9.692814 9.657542 5.724753 7.417940 40 H 4.911213 7.321516 7.914564 3.567134 5.593974 41 H 6.561619 4.514828 2.592975 2.248644 3.694510 42 H 8.887388 4.508520 2.599822 5.991507 6.008066 43 H 7.368713 2.559799 4.514153 5.767060 5.364667 44 H 4.108303 2.313100 6.128541 3.364951 2.072360 45 H 3.472940 3.844878 6.735543 2.717477 2.046572 46 H 4.221833 4.646541 5.538149 2.604292 5.144472 47 H 3.518556 4.379205 6.626858 3.933374 5.938470 48 H 4.646110 3.475035 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429585 6.390497 0.000000 9 N 9.083030 11.161481 7.616852 0.000000 10 C 1.321603 1.358164 5.710063 9.849489 0.000000 11 C 2.203381 1.322076 5.622093 11.240243 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268305 4.342522 2.936185 9.932446 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327116 6.707390 16 C 4.711100 6.398088 1.304306 8.879926 5.968652 17 C 5.997146 8.001866 2.305017 7.760174 7.317608 18 C 5.207994 7.321523 1.376173 6.856095 6.512309 19 C 8.153605 10.291446 6.471179 1.163359 9.006911 20 C 5.575684 7.805399 2.454857 5.389448 6.798417 21 C 6.462754 8.719627 3.724413 4.831542 7.648994 22 C 7.175665 9.430198 4.867730 3.509058 8.251541 23 C 7.107258 9.311231 5.075044 2.592278 8.082066 24 C 6.308722 8.458335 4.238823 3.509268 7.277880 25 C 5.492559 7.666716 2.858268 4.832168 6.595826 26 C 3.956521 4.229981 4.394268 11.252932 4.540603 27 C 4.285074 4.257634 5.156894 11.401960 4.591656 28 C 5.348990 4.780761 6.511810 12.710867 5.401269 29 C 6.049616 5.253056 7.185872 13.809295 6.093117 30 C 5.821916 5.226244 6.663021 13.695084 6.053928 31 C 4.845259 4.734377 5.331328 12.482712 5.328024 32 H 2.100639 2.150680 6.335916 9.550289 1.081672 33 H 3.230915 2.150446 6.104128 12.182905 3.146765 34 H 3.244096 4.993195 1.871397 8.084034 4.359059 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893529 3.349020 7.722133 8.170942 37 H 6.824860 9.042633 4.066018 5.637493 8.040829 38 H 7.996016 10.236477 5.828107 3.490162 9.043062 39 H 6.581255 8.608259 4.881062 3.490926 7.422808 40 H 5.110984 7.163634 2.511486 5.648211 6.181756 41 H 4.071536 4.329648 4.902120 10.586246 4.387263 42 H 6.986702 5.958494 8.262183 14.807139 6.900434 43 H 6.627049 5.915865 7.425731 14.613901 6.837913 44 H 3.262784 3.967371 4.052492 10.891575 4.125059 45 H 2.527677 4.201175 2.745725 9.134520 3.762869 46 H 5.591403 6.853684 2.959012 9.579964 6.576259 47 H 6.617914 7.836975 3.472763 10.541400 7.685211 48 H 6.028812 6.809966 4.157433 11.270750 6.880021 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413983 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732662 4.781256 3.914684 4.691805 18 C 6.620006 4.331806 4.226513 3.661932 4.345186 19 C 10.282003 8.883465 8.850534 8.888886 9.227826 20 C 7.321859 5.299507 5.225499 4.916064 5.463556 21 C 8.296076 6.323455 6.462046 6.129622 6.763636 22 C 9.167532 7.399492 7.522732 7.323844 7.871838 23 C 9.170497 7.597957 7.554991 7.514543 7.902719 24 C 8.299205 6.772825 6.532833 6.569519 6.830926 25 C 7.332779 5.582694 5.284213 5.209738 5.523337 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493839 5.048850 4.347037 5.135733 5.138076 30 C 4.199792 4.366736 3.844403 4.425716 4.666134 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552771 33 H 1.080664 2.847508 3.526884 4.801233 5.821453 34 H 4.365950 2.663783 1.921355 2.471826 3.048570 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081203 5.685939 5.840073 4.953262 5.697630 37 H 8.535375 6.468686 6.753617 6.299210 7.052410 38 H 9.998890 8.254128 8.482633 8.257794 8.857623 39 H 8.556079 7.242484 6.880337 7.045018 7.164366 40 H 6.799407 5.117499 4.578754 4.582177 4.735834 41 H 3.864722 3.802702 2.723000 3.875161 3.838160 42 H 5.317818 6.094000 5.431359 6.189485 6.109396 43 H 4.862891 5.049457 4.694525 5.099561 5.379518 44 H 2.727587 1.090503 2.193516 2.810895 4.225616 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403210 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977076 8.523887 12.808930 9.494788 30 C 5.864822 8.201986 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759475 7.928177 7.032812 8.803447 7.107664 33 H 5.676759 7.563825 7.156548 11.194113 8.009237 34 H 2.412190 4.131127 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673169 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644928 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826086 44 H 3.358995 5.079769 4.953014 9.799767 6.063341 45 H 2.559329 3.872741 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517685 5.050025 47 H 2.702897 4.532628 4.420901 9.432835 5.596719 48 H 3.435155 5.726818 5.396809 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520289 9.268235 8.057033 6.988831 28 C 10.013031 10.904580 10.627077 9.395076 8.353982 29 C 10.780083 11.772771 11.621963 10.443728 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073514 31 C 8.911920 10.034643 10.110672 9.076484 7.823901 32 H 7.867487 8.299755 8.023403 7.273168 6.785179 33 H 9.013150 9.971210 10.031268 9.140906 8.092064 34 H 5.029530 5.920310 5.767779 4.661056 3.470603 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567420 7.305164 6.340693 42 H 11.858642 12.838864 12.658544 11.460493 10.359562 43 H 11.003386 12.152329 12.248316 11.207792 9.956586 44 H 7.008894 8.164277 8.484997 7.726835 6.498063 45 H 5.334526 6.432031 6.740161 6.042640 4.862033 46 H 6.414540 7.393459 7.255441 6.088991 4.861678 47 H 6.811018 7.960333 8.092215 7.109941 5.798123 48 H 7.817978 8.910326 8.888741 7.764261 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411236 6.186113 6.971234 7.045927 33 H 3.029895 3.510060 3.877447 3.859464 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048138 5.009179 5.062404 4.102055 36 H 7.271799 8.289872 9.586883 10.019057 9.199671 37 H 8.272317 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075057 8.096465 9.378558 10.519681 10.509933 40 H 5.840170 6.067124 7.410106 8.421895 8.264990 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960762 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679554 6.002381 5.433434 48 H 2.665080 3.207654 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986976 4.937442 0.000000 35 H 2.822265 7.099923 4.713159 3.478065 0.000000 36 H 7.829448 8.733381 8.487899 5.171035 5.219397 37 H 9.082573 8.327742 9.187009 5.558393 6.815493 38 H 10.966876 9.048687 10.807320 6.942561 8.936772 39 H 9.374147 7.326322 9.422424 4.961485 8.060639 40 H 7.073696 6.437730 7.516880 2.702935 5.604249 41 H 3.371253 5.057000 4.095722 3.176297 4.531472 42 H 3.392062 7.728158 4.621495 6.934235 6.071580 43 H 2.137780 7.850289 3.939588 6.552773 4.572899 44 H 2.797608 5.163373 2.683799 3.641946 2.564583 45 H 4.096523 4.613904 3.792831 2.552916 3.055820 46 H 4.260038 7.310674 6.159213 2.615240 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764832 5.621641 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242788 5.377131 42 H 11.087191 12.184125 13.834675 11.494204 9.442592 43 H 9.715102 11.114752 13.068663 11.478343 9.188129 44 H 5.965649 7.011458 8.965209 8.253509 6.074781 45 H 4.771473 5.428485 7.244058 6.627516 4.575448 46 H 5.813915 6.860719 8.424549 6.308425 3.967541 47 H 5.432664 7.011774 8.900371 7.515201 5.116867 48 H 6.732063 8.111576 9.907312 8.017843 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957389 4.510143 0.000000 45 H 4.539567 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925609 6.014276 4.911067 4.845064 48 H 3.563140 5.188306 4.585999 4.420073 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574982694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030909655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000016 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3027 2457. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000218 -0.000002996 -0.000001902 2 9 -0.000000561 -0.000001583 -0.000000893 3 9 0.000002038 0.000002619 0.000001340 4 8 0.000000615 0.000000706 0.000000494 5 7 -0.000001882 0.000000616 0.000000817 6 7 -0.000002438 0.000001518 0.000001428 7 7 -0.000002911 0.000002252 0.000001981 8 7 0.000000544 -0.000000905 -0.000000619 9 7 0.000000188 0.000001981 0.000001299 10 6 -0.000002668 0.000002220 0.000001767 11 6 -0.000002359 0.000001131 0.000000983 12 6 -0.000001413 -0.000000231 0.000000076 13 6 0.000000047 -0.000000262 -0.000000088 14 6 0.000000788 -0.000001276 -0.000000997 15 6 0.000002290 -0.000001242 -0.000001219 16 6 0.000000352 -0.000001545 -0.000001083 17 6 -0.000000288 -0.000002585 -0.000001492 18 6 -0.000000021 -0.000001369 -0.000000904 19 6 -0.000000012 0.000001474 0.000000789 20 6 0.000000024 -0.000000662 -0.000000495 21 6 -0.000000650 -0.000001091 -0.000000449 22 6 -0.000000768 -0.000000313 -0.000000095 23 6 0.000000197 0.000000682 0.000000407 24 6 0.000000830 0.000001103 0.000000604 25 6 0.000000771 0.000000447 0.000000147 26 6 0.000000539 0.000000148 -0.000000025 27 6 0.000001088 0.000001256 0.000000638 28 6 0.000001597 0.000001556 0.000000610 29 6 0.000001089 0.000000827 0.000000393 30 6 0.000000386 -0.000000219 -0.000000214 31 6 0.000000260 -0.000000584 -0.000000436 32 1 -0.000003017 0.000003043 0.000002494 33 1 -0.000002284 0.000000661 0.000000848 34 1 0.000000491 0.000000552 0.000000064 35 1 0.000000377 -0.000002001 -0.000001318 36 1 -0.000000745 -0.000003123 -0.000001892 37 1 -0.000001293 -0.000001885 -0.000000957 38 1 -0.000001230 -0.000000662 -0.000000212 39 1 0.000001384 0.000001958 0.000000985 40 1 0.000001349 0.000000706 0.000000231 41 1 0.000001461 0.000001834 0.000000908 42 1 0.000001370 0.000001120 0.000000456 43 1 0.000000163 -0.000000835 -0.000000563 44 1 -0.000001815 -0.000001035 -0.000000273 45 1 -0.000001710 -0.000000683 -0.000000126 46 1 0.000002712 -0.000000435 -0.000000745 47 1 0.000002738 -0.000001914 -0.000001697 48 1 0.000002594 -0.000000973 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000035 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -5.00D-11 DEPred=-1.10D-11 R= 4.54D+00 Trust test= 4.54D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.97450695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 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-0.00000 -0.01001 D11 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D12 -3.05389 -0.00000 0.00000 -0.00000 -0.00000 -3.05390 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09594 D14 -1.55407 -0.00000 0.00000 -0.00002 -0.00002 -1.55409 D15 2.58969 -0.00000 0.00000 -0.00002 -0.00002 2.58967 D16 0.54082 -0.00000 0.00000 -0.00002 -0.00002 0.54080 D17 1.48017 -0.00000 0.00000 -0.00001 -0.00001 1.48016 D18 -0.65926 -0.00000 0.00000 -0.00001 -0.00001 -0.65928 D19 -2.70813 -0.00000 0.00000 -0.00001 -0.00001 -2.70814 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00000 0.00000 0.00000 0.00665 D25 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 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0.00725 D84 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01630 -0.00000 0.00000 -0.00000 -0.00000 0.01630 D89 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D90 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D91 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D92 -3.13118 -0.00000 0.00000 -0.00000 -0.00000 -3.13118 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D95 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13272 0.00000 0.00000 0.00000 0.00000 -3.13272 D99 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D100 0.00495 -0.00000 0.00000 0.00000 0.00000 0.00495 D101 -3.10354 -0.00000 0.00000 -0.00000 -0.00000 -3.10354 D102 0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.144263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706575 2 9 0 -2.013902 10.796826 2.824171 3 9 0 2.464214 9.475794 0.054678 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095212 6 7 0 2.109124 10.876169 5.923582 7 7 0 2.699897 12.491244 4.453087 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263602 11.912353 10 6 0 3.051022 11.701021 5.500401 11 6 0 1.453067 12.115830 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376698 7.099894 3.447589 16 6 0 -1.519711 7.874381 5.800286 17 6 0 -2.201391 7.296834 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735899 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089883 6.417060 10.052482 22 6 0 0.857217 5.852478 10.892012 23 6 0 2.034409 5.315565 10.349295 24 6 0 2.251697 5.350585 8.964499 25 6 0 1.295012 5.914479 8.134173 26 6 0 0.063129 9.644428 2.769077 27 6 0 1.203939 9.323245 2.033705 28 6 0 1.350980 9.800101 0.739057 29 6 0 0.394710 10.599312 0.128558 30 6 0 -0.748832 10.926075 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024542 11.737367 5.970457 33 1 0 0.791187 12.502604 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956949 4.125578 36 1 0 -2.739528 7.104580 8.979824 37 1 0 -0.985655 6.851660 10.484770 38 1 0 0.697439 5.832014 11.965095 39 1 0 3.163586 4.934098 8.548902 40 1 0 1.454380 5.936713 7.061481 41 1 0 1.972791 8.705781 2.481425 42 1 0 0.543988 10.955176 -0.885126 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.057000 4.874436 45 1 0 -0.276062 10.079115 6.177953 46 1 0 -0.498535 6.482910 3.651311 47 1 0 -2.273881 6.495025 3.601592 48 1 0 -1.346514 7.412872 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414367 3.857457 5.491200 2.828174 0.000000 6 N 5.918658 5.158681 6.044103 3.047591 1.349150 7 N 7.604253 5.267288 5.338023 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352094 9 N 9.344814 12.619546 13.022893 8.918359 10.074942 10 C 7.199027 5.799417 5.912012 3.990903 2.080843 11 C 6.558815 3.964830 5.037615 3.754207 1.344717 12 C 4.052412 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831634 15 C 3.744831 3.802892 5.648836 2.946973 5.025207 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302496 9.520254 4.940033 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078206 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667911 10.762684 5.995800 6.960612 22 C 6.075046 9.888375 11.539440 6.874204 7.863135 23 C 6.759568 10.151874 11.111768 6.676145 7.916693 24 C 6.290302 9.249892 9.820765 5.529113 7.077611 25 C 4.973004 7.936142 8.906641 4.399951 6.066383 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602523 4.082106 1.346418 4.033787 4.571503 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627957 31 C 5.594079 1.355625 4.073139 3.684588 3.621770 32 H 7.994049 6.873612 6.522713 4.708324 3.122847 33 H 6.728626 3.344513 4.855344 4.247147 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237579 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793491 37 H 4.426876 8.677926 11.294888 6.499526 7.203629 38 H 6.776609 10.749754 12.580010 7.892971 8.702678 39 H 7.115645 9.692807 9.657534 5.724744 7.417907 40 H 4.911216 7.321508 7.914553 3.567119 5.593938 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368714 2.559799 4.514153 5.767061 5.364677 44 H 4.108315 2.313098 6.128542 3.364951 2.072361 45 H 3.472942 3.844873 6.735548 2.717477 2.046572 46 H 4.221829 4.646544 5.538141 2.604293 5.144470 47 H 3.518550 4.379208 6.626849 3.933374 5.938469 48 H 4.646106 3.475038 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429572 6.390483 0.000000 9 N 9.083010 11.161450 7.616853 0.000000 10 C 1.321603 1.358164 5.710047 9.849458 0.000000 11 C 2.203381 1.322076 5.622083 11.240222 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327120 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001863 2.305017 7.760174 7.317597 18 C 5.207980 7.321512 1.376173 6.856096 6.512293 19 C 8.153585 10.291416 6.471179 1.163359 9.006880 20 C 5.575667 7.805381 2.454857 5.389448 6.798395 21 C 6.462748 8.719623 3.724414 4.831541 7.648985 22 C 7.175656 9.430188 4.867731 3.509057 8.251527 23 C 7.107239 9.311204 5.075045 2.592278 8.082037 24 C 6.308691 8.458294 4.238823 3.509268 7.277838 25 C 5.492528 7.666678 2.858267 4.832168 6.595786 26 C 3.956537 4.229988 4.394267 11.252934 4.540618 27 C 4.285100 4.257643 5.156893 11.401963 4.591679 28 C 5.349020 4.780779 6.511809 12.710871 5.401300 29 C 6.049643 5.253080 7.185872 13.809298 6.093149 30 C 5.821936 5.226266 6.663021 13.695086 6.053953 31 C 4.845273 4.734393 5.331328 12.482713 5.328041 32 H 2.100639 2.150681 6.335898 9.550248 1.081672 33 H 3.230915 2.150446 6.104120 12.182886 3.146765 34 H 3.244093 4.993179 1.871395 8.084037 4.359049 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861117 8.893528 3.349020 7.722134 8.170932 37 H 6.824864 9.042644 4.066020 5.637492 8.040833 38 H 7.996014 10.236476 5.828109 3.490161 9.043056 39 H 6.581216 8.608204 4.881061 3.490927 7.422754 40 H 5.110943 7.163582 2.511484 5.648211 6.181705 41 H 4.071563 4.329650 4.902119 10.586251 4.387284 42 H 6.986730 5.958520 8.262182 14.807142 6.900468 43 H 6.627067 5.915889 7.425731 14.613902 6.837937 44 H 3.262780 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745721 9.134520 3.762864 46 H 5.591407 6.853678 2.959015 9.579969 6.576258 47 H 6.617915 7.836974 3.472765 10.541404 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811229 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162904 4.732667 4.781258 3.914684 4.691803 18 C 6.620001 4.331808 4.226514 3.661933 4.345186 19 C 10.281983 8.883464 8.850535 8.888887 9.227829 20 C 7.321848 5.299508 5.225500 4.916065 5.463557 21 C 8.296079 6.323465 6.462053 6.129624 6.763635 22 C 9.167531 7.399500 7.522738 7.323846 7.871839 23 C 9.170480 7.597957 7.554992 7.514544 7.902722 24 C 8.299173 6.772816 6.532829 6.569519 6.830931 25 C 7.332749 5.582683 5.284208 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185644 4.691622 3.804264 4.784177 4.697605 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365934 2.663780 1.921353 2.471824 3.048570 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081209 5.685945 5.840075 4.953262 5.697626 37 H 8.535392 6.468704 6.753628 6.299214 7.052407 38 H 9.998897 8.254141 8.482642 8.257797 8.857622 39 H 8.556035 7.242468 6.880328 7.045017 7.164373 40 H 6.799364 5.117480 4.578742 4.582175 4.735843 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317828 6.094003 5.431359 6.189482 6.109391 43 H 4.862906 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181691 2.753363 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977075 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514052 6.830261 6.574603 11.406288 7.713077 32 H 6.759465 7.928160 7.032792 8.803408 7.107636 33 H 5.676760 7.563835 7.156547 11.194097 8.009231 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409773 40 H 3.767013 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826088 44 H 3.359000 5.079780 4.953020 9.799768 6.063346 45 H 2.559325 3.872745 3.486411 8.044742 4.415803 46 H 2.756281 4.797669 4.168665 8.517689 5.050027 47 H 2.702897 4.532623 4.420899 9.432838 5.596719 48 H 3.435155 5.726815 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967892 8.999529 8.949005 7.849214 6.649384 27 C 8.626742 9.520296 9.268237 8.057030 6.988827 28 C 10.013039 10.904587 10.627080 9.395072 8.353978 29 C 10.780090 11.772777 11.621965 10.443725 9.319232 30 C 10.267463 11.363525 11.376712 10.291143 9.073510 31 C 8.911926 10.034649 10.110673 9.076480 7.823897 32 H 7.867471 8.299733 8.023366 7.273118 6.785133 33 H 9.013158 9.971213 10.031254 9.140877 8.092038 34 H 5.029537 5.920316 5.767781 4.661053 3.470598 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173970 8.951191 8.567423 7.305161 6.340688 42 H 11.858649 12.838871 12.658546 11.460489 10.359557 43 H 11.003392 12.152335 12.248318 11.207788 9.956582 44 H 7.008907 8.164287 8.484998 7.726829 6.498056 45 H 5.334537 6.432040 6.740162 6.042631 4.862023 46 H 6.414540 7.393460 7.255445 6.088998 4.861684 47 H 6.811014 7.960330 8.092217 7.109948 5.798131 48 H 7.817979 8.910327 8.888744 7.764266 6.488124 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506543 5.411266 6.186152 6.971272 7.045957 33 H 3.029881 3.510037 3.877427 3.859454 3.416731 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199672 37 H 8.272328 9.073233 10.446631 11.099614 10.462027 38 H 9.975148 10.539343 11.924628 12.764105 12.310560 39 H 8.075049 8.096457 9.378550 10.519673 10.509926 40 H 5.840159 6.067112 7.410095 8.421885 8.264981 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465035 5.683898 6.108659 5.413907 46 H 3.330015 3.685454 4.785989 5.491124 5.257612 47 H 4.009169 4.748930 5.679547 6.002376 5.433432 48 H 2.665079 3.207648 3.966905 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362693 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986967 4.937423 0.000000 35 H 2.822265 7.099925 4.713166 3.478063 0.000000 36 H 7.829449 8.733364 8.487912 5.171036 5.219397 37 H 9.082584 8.327738 9.187033 5.558403 6.815496 38 H 10.966884 9.048673 10.807332 6.942570 8.936774 39 H 9.374140 7.326261 9.422383 4.961478 8.060637 40 H 7.073687 6.437674 7.516840 2.702921 5.604247 41 H 3.371253 5.057029 4.095695 3.176298 4.531469 42 H 3.392062 7.728201 4.621487 6.934235 6.071578 43 H 2.137780 7.850318 3.939596 6.552772 4.572899 44 H 2.797608 5.163371 2.683809 3.641946 2.564588 45 H 4.096522 4.613898 3.792836 2.552914 3.055815 46 H 4.260038 7.310676 6.159199 2.615241 3.063802 47 H 4.433247 8.530170 6.745738 3.861945 2.517265 48 H 3.079505 7.764843 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304241 4.963954 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731764 9.991249 7.242780 5.377118 42 H 11.087191 12.184137 13.834685 11.494197 9.442581 43 H 9.715103 11.114763 13.068672 11.478335 9.188121 44 H 5.965660 7.011480 8.965224 8.253496 6.074767 45 H 4.771478 5.428504 7.244072 6.627502 4.575428 46 H 5.813912 6.860716 8.424548 6.308434 3.967552 47 H 5.432657 7.011766 8.900365 7.515212 5.116881 48 H 6.732060 8.111575 9.907312 8.017850 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510142 0.000000 45 H 4.539571 7.164290 6.067819 1.773145 0.000000 46 H 3.523811 6.455020 6.092633 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911072 4.845061 48 H 3.563133 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573954128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029881353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000012 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1611 1395. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000176 -0.000003037 -0.000001839 2 9 -0.000000488 -0.000001616 -0.000000949 3 9 0.000002152 0.000002609 0.000001270 4 8 0.000000663 0.000000778 0.000000284 5 7 -0.000002217 0.000000794 0.000000725 6 7 -0.000002049 0.000001311 0.000001330 7 7 -0.000002857 0.000002016 0.000001838 8 7 0.000000435 -0.000000887 -0.000000683 9 7 0.000000135 0.000001994 0.000001244 10 6 -0.000002735 0.000002453 0.000001964 11 6 -0.000002314 0.000001212 0.000001192 12 6 -0.000001472 -0.000000484 -0.000000034 13 6 0.000000156 -0.000000135 -0.000000147 14 6 0.000000764 -0.000001310 -0.000000940 15 6 0.000002292 -0.000001110 -0.000001083 16 6 0.000000296 -0.000001660 -0.000001140 17 6 -0.000000406 -0.000002506 -0.000001625 18 6 -0.000000022 -0.000001397 -0.000000764 19 6 0.000000040 0.000001487 0.000000820 20 6 0.000000042 -0.000000657 -0.000000407 21 6 -0.000000694 -0.000001025 -0.000000563 22 6 -0.000000523 -0.000000420 -0.000000159 23 6 0.000000065 0.000000714 0.000000504 24 6 0.000000783 0.000001098 0.000000646 25 6 0.000000799 0.000000391 0.000000131 26 6 0.000000490 0.000000175 0.000000057 27 6 0.000001259 0.000001235 0.000000532 28 6 0.000001349 0.000001592 0.000000809 29 6 0.000001155 0.000000834 0.000000323 30 6 0.000000505 -0.000000253 -0.000000255 31 6 0.000000060 -0.000000504 -0.000000366 32 1 -0.000003016 0.000003056 0.000002460 33 1 -0.000002310 0.000000689 0.000000860 34 1 0.000000585 0.000000391 0.000000281 35 1 0.000000335 -0.000001982 -0.000001331 36 1 -0.000000659 -0.000003135 -0.000001871 37 1 -0.000001297 -0.000001848 -0.000000963 38 1 -0.000001227 -0.000000641 -0.000000219 39 1 0.000001361 0.000001941 0.000000995 40 1 0.000001322 0.000000713 0.000000199 41 1 0.000001449 0.000001834 0.000000920 42 1 0.000001352 0.000001118 0.000000494 43 1 0.000000139 -0.000000841 -0.000000552 44 1 -0.000001855 -0.000001014 -0.000000371 45 1 -0.000001706 -0.000000603 -0.000000061 46 1 0.000002717 -0.000000443 -0.000000755 47 1 0.000002724 -0.000001955 -0.000001716 48 1 0.000002599 -0.000000973 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000034 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 5.55D-11 DEPred=-6.14D-12 R=-9.03D+00 Trust test=-9.03D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.91453982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.306299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984564 6.706578 2 9 0 -2.013901 10.796818 2.824169 3 9 0 2.464229 9.475805 0.054690 4 8 0 1.049265 8.394189 4.507856 5 7 0 1.082879 11.160503 5.095207 6 7 0 2.109132 10.876173 5.923560 7 7 0 2.699874 12.491266 4.453073 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263588 11.912351 10 6 0 3.051018 11.701035 5.500375 11 6 0 1.453043 12.115847 4.224253 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296840 8.062147 18 6 0 -0.888186 7.035688 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251684 5.350559 8.964497 25 6 0 1.295000 5.914455 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323248 2.033712 28 6 0 1.350991 9.800108 0.739065 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024544 11.737383 5.970418 33 1 0 0.791150 12.502625 3.462588 34 1 0 0.849608 7.941600 5.352553 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104590 8.979829 37 1 0 -0.985638 6.851692 10.484775 38 1 0 0.697454 5.832040 11.965099 39 1 0 3.163565 4.934055 8.548898 40 1 0 1.454361 5.936677 7.061478 41 1 0 1.972800 8.705786 2.481433 42 1 0 0.544001 10.955183 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 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6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754309 4.025744 5.293927 19 C 8.184067 11.505281 12.133924 7.885541 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667906 10.762676 5.995793 6.960609 22 C 6.075047 9.888371 11.539432 6.874198 7.863136 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249896 9.820769 5.529118 7.077638 25 C 4.973003 7.936147 8.906646 4.399958 6.066409 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571491 29 C 7.848567 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627945 31 C 5.594077 1.355625 4.073139 3.684588 3.621761 32 H 7.994057 6.873599 6.522665 4.708324 3.122848 33 H 6.728609 3.344498 4.855368 4.247170 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426878 8.677916 11.294876 6.499514 7.203614 38 H 6.776610 10.749747 12.579999 7.892962 8.702671 39 H 7.115643 9.692815 9.657543 5.724754 7.417944 40 H 4.911213 7.321517 7.914565 3.567135 5.593977 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108301 2.313100 6.128542 3.364951 2.072361 45 H 3.472939 3.844878 6.735543 2.717476 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518558 4.379205 6.626858 3.933374 5.938470 48 H 4.646110 3.475036 4.927587 3.338096 5.216046 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429587 6.390499 0.000000 9 N 9.083034 11.161486 7.616852 0.000000 10 C 1.321603 1.358164 5.710065 9.849495 0.000000 11 C 2.203381 1.322076 5.622094 11.240246 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327115 6.707391 16 C 4.711101 6.398089 1.304306 8.879926 5.968653 17 C 5.997147 8.001866 2.305017 7.760174 7.317609 18 C 5.207996 7.321524 1.376173 6.856095 6.512311 19 C 8.153609 10.291450 6.471178 1.163359 9.006916 20 C 5.575687 7.805401 2.454857 5.389448 6.798420 21 C 6.462755 8.719628 3.724413 4.831541 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251544 23 C 7.107262 9.311235 5.075044 2.592278 8.082071 24 C 6.308726 8.458340 4.238823 3.509268 7.277886 25 C 5.492564 7.666720 2.858268 4.832167 6.595831 26 C 3.956520 4.229980 4.394268 11.252932 4.540602 27 C 4.285074 4.257634 5.156894 11.401960 4.591655 28 C 5.348989 4.780761 6.511810 12.710868 5.401268 29 C 6.049615 5.253055 7.185873 13.809295 6.093116 30 C 5.821914 5.226242 6.663021 13.695084 6.053927 31 C 4.845258 4.734376 5.331328 12.482712 5.328022 32 H 2.100639 2.150680 6.335918 9.550295 1.081672 33 H 3.230915 2.150446 6.104128 12.182907 3.146765 34 H 3.244098 4.993197 1.871397 8.084034 4.359061 35 H 5.084491 6.084800 3.317761 10.924845 6.118858 36 H 6.861129 8.893529 3.349020 7.722133 8.170942 37 H 6.824861 9.042633 4.066018 5.637493 8.040831 38 H 7.996017 10.236479 5.828107 3.490162 9.043064 39 H 6.581260 8.608265 4.881062 3.490926 7.422814 40 H 5.110988 7.163639 2.511486 5.648211 6.181762 41 H 4.071536 4.329649 4.902120 10.586247 4.387264 42 H 6.986701 5.958492 8.262183 14.807139 6.900432 43 H 6.627048 5.915862 7.425732 14.613901 6.837911 44 H 3.262784 3.967371 4.052492 10.891575 4.125059 45 H 2.527677 4.201175 2.745725 9.134520 3.762869 46 H 5.591404 6.853685 2.959012 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028812 6.809965 4.157433 11.270749 6.880021 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413983 2.953170 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781255 3.914684 4.691806 18 C 6.620007 4.331805 4.226513 3.661932 4.345186 19 C 10.282006 8.883465 8.850534 8.888886 9.227825 20 C 7.321860 5.299508 5.225499 4.916064 5.463555 21 C 8.296077 6.323455 6.462046 6.129622 6.763636 22 C 9.167534 7.399492 7.522732 7.323844 7.871838 23 C 9.170500 7.597958 7.554991 7.514543 7.902718 24 C 8.299208 6.772826 6.532833 6.569519 6.830925 25 C 7.332782 5.582695 5.284214 5.209738 5.523336 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493838 5.048851 4.347037 5.135733 5.138077 30 C 4.199790 4.366736 3.844403 4.425716 4.666135 31 C 3.551190 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552772 33 H 1.080664 2.847508 3.526884 4.801232 5.821453 34 H 4.365951 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535375 6.468685 6.753616 6.299210 7.052410 38 H 9.998892 8.254128 8.482633 8.257794 8.857622 39 H 8.556084 7.242485 6.880337 7.045018 7.164364 40 H 6.799411 5.117501 4.578755 4.582177 4.735833 41 H 3.864723 3.802703 2.723000 3.875161 3.838160 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727587 1.090503 2.193516 2.810895 4.225616 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263831 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977075 8.523888 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759476 7.928178 7.032815 8.803453 7.107668 33 H 5.676759 7.563824 7.156548 11.194116 8.009238 34 H 2.412190 4.131126 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408994 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358993 5.079767 4.953013 9.799767 6.063341 45 H 2.559328 3.872741 3.486410 8.044742 4.415802 46 H 2.756281 4.797672 4.168665 8.517683 5.050025 47 H 2.702897 4.532629 4.420900 9.432834 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520289 9.268235 8.057034 6.988832 28 C 10.013032 10.904580 10.627077 9.395076 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073515 31 C 8.911919 10.034643 10.110672 9.076484 7.823902 32 H 7.867490 8.299759 8.023408 7.273175 6.785185 33 H 9.013150 9.971211 10.031270 9.140909 8.092067 34 H 5.029530 5.920310 5.767780 4.661057 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084695 41 H 8.173962 8.951183 8.567421 7.305165 6.340694 42 H 11.858642 12.838865 12.658544 11.460494 10.359562 43 H 11.003386 12.152329 12.248317 11.207792 9.956586 44 H 7.008893 8.164276 8.484997 7.726836 6.498063 45 H 5.334526 6.432030 6.740161 6.042641 4.862034 46 H 6.414540 7.393458 7.255440 6.088990 4.861677 47 H 6.811018 7.960332 8.092214 7.109939 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506524 5.411236 6.186111 6.971232 7.045925 33 H 3.029895 3.510061 3.877447 3.859463 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075058 8.096466 9.378559 10.519682 10.509934 40 H 5.840171 6.067125 7.410107 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362671 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986978 4.937442 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733382 8.487897 5.171035 5.219397 37 H 9.082573 8.327744 9.187009 5.558393 6.815493 38 H 10.966876 9.048691 10.807320 6.942561 8.936772 39 H 9.374148 7.326330 9.422428 4.961486 8.060639 40 H 7.073697 6.437736 7.516883 2.702937 5.604249 41 H 3.371253 5.057000 4.095723 3.176298 4.531471 42 H 3.392062 7.728156 4.621494 6.934235 6.071580 43 H 2.137780 7.850287 3.939585 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613904 3.792831 2.552915 3.055820 46 H 4.260038 7.310675 6.159213 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764832 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242790 5.377133 42 H 11.087191 12.184125 13.834675 11.494205 9.442593 43 H 9.715102 11.114752 13.068663 11.478343 9.188130 44 H 5.965647 7.011456 8.965208 8.253510 6.074782 45 H 4.771472 5.428484 7.244058 6.627517 4.575449 46 H 5.813916 6.860718 8.424548 6.308423 3.967539 47 H 5.432664 7.011774 8.900370 7.515199 5.116866 48 H 6.732063 8.111576 9.907311 8.017842 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455025 6.092635 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.585999 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574763831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030690789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2209 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 2925 2750. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 -0.000002991 -0.000001908 2 9 -0.000000533 -0.000001592 -0.000000909 3 9 0.000002066 0.000002614 0.000001319 4 8 0.000000611 0.000000713 0.000000470 5 7 -0.000001920 0.000000605 0.000000848 6 7 -0.000002427 0.000001544 0.000001337 7 7 -0.000002830 0.000002280 0.000001921 8 7 0.000000474 -0.000000880 -0.000000635 9 7 0.000000168 0.000001991 0.000001280 10 6 -0.000002702 0.000002193 0.000001857 11 6 -0.000002396 0.000001072 0.000001062 12 6 -0.000001394 -0.000000245 0.000000063 13 6 0.000000056 -0.000000211 -0.000000113 14 6 0.000000778 -0.000001274 -0.000000980 15 6 0.000002292 -0.000001222 -0.000001200 16 6 0.000000408 -0.000001599 -0.000001052 17 6 -0.000000305 -0.000002579 -0.000001497 18 6 0.000000025 -0.000001370 -0.000000942 19 6 0.000000071 0.000001431 0.000000860 20 6 0.000000024 -0.000000661 -0.000000486 21 6 -0.000000676 -0.000001074 -0.000000473 22 6 -0.000000778 -0.000000308 -0.000000088 23 6 0.000000174 0.000000689 0.000000414 24 6 0.000000817 0.000001113 0.000000549 25 6 0.000000770 0.000000446 0.000000131 26 6 0.000000524 0.000000150 -0.000000022 27 6 0.000001082 0.000001255 0.000000653 28 6 0.000001580 0.000001547 0.000000646 29 6 0.000001087 0.000000840 0.000000365 30 6 0.000000383 -0.000000221 -0.000000200 31 6 0.000000248 -0.000000593 -0.000000405 32 1 -0.000003002 0.000003057 0.000002487 33 1 -0.000002298 0.000000680 0.000000823 34 1 0.000000514 0.000000524 0.000000093 35 1 0.000000375 -0.000002002 -0.000001322 36 1 -0.000000742 -0.000003127 -0.000001875 37 1 -0.000001293 -0.000001884 -0.000000960 38 1 -0.000001233 -0.000000663 -0.000000200 39 1 0.000001390 0.000001956 0.000000985 40 1 0.000001344 0.000000710 0.000000240 41 1 0.000001460 0.000001835 0.000000905 42 1 0.000001369 0.000001121 0.000000454 43 1 0.000000160 -0.000000835 -0.000000564 44 1 -0.000001818 -0.000001035 -0.000000282 45 1 -0.000001705 -0.000000664 -0.000000138 46 1 0.000002708 -0.000000436 -0.000000748 47 1 0.000002735 -0.000001923 -0.000001702 48 1 0.000002594 -0.000000977 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000030 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -9.09D-12 DEPred=-6.31D-12 R= 1.44D+00 Trust test= 1.44D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.56926522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.477078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475794 0.054678 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095212 6 7 0 2.109124 10.876170 5.923582 7 7 0 2.699895 12.491246 4.453087 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263601 11.912353 10 6 0 3.051022 11.701022 5.500401 11 6 0 1.453066 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083993 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447589 16 6 0 -1.519711 7.874380 5.800286 17 6 0 -2.201390 7.296835 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735898 11.210894 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089882 6.417062 10.052482 22 6 0 0.857218 5.852479 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251696 5.350583 8.964499 25 6 0 1.295011 5.914476 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350980 9.800102 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926075 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024541 11.737369 5.970456 33 1 0 0.791185 12.502605 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125577 36 1 0 -2.739528 7.104582 8.979824 37 1 0 -0.985653 6.851664 10.484771 38 1 0 0.697441 5.832017 11.965095 39 1 0 3.163584 4.934094 8.548901 40 1 0 1.454379 5.936709 7.061480 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543989 10.955177 -0.885126 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498535 6.482909 3.651312 47 1 0 -2.273881 6.495024 3.601592 48 1 0 -1.346513 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414366 3.857457 5.491200 2.828174 0.000000 6 N 5.918657 5.158681 6.044102 3.047590 1.349150 7 N 7.604252 5.267287 5.338023 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918358 10.074943 10 C 7.199026 5.799416 5.912011 3.990904 2.080843 11 C 6.558813 3.964829 5.037615 3.754208 1.344717 12 C 4.052410 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831634 15 C 3.744832 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302495 9.520254 4.940033 5.875120 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184067 11.505281 12.133927 7.885542 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667910 10.762683 5.995799 6.960611 22 C 6.075046 9.888374 11.539439 6.874203 7.863134 23 C 6.759568 10.151874 11.111767 6.676145 7.916694 24 C 6.290302 9.249892 9.820765 5.529113 7.077614 25 C 4.973004 7.936143 8.906641 4.399952 6.066385 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602523 4.082106 1.346418 4.033787 4.571503 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627957 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994048 6.873611 6.522711 4.708324 3.122847 33 H 6.728624 3.344512 4.855345 4.247148 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214656 10.599991 6.001380 6.793490 37 H 4.426876 8.677925 11.294887 6.499525 7.203627 38 H 6.776609 10.749753 12.580009 7.892970 8.702676 39 H 7.115645 9.692808 9.657535 5.724745 7.417910 40 H 4.911215 7.321509 7.914554 3.567121 5.593942 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368713 2.559799 4.514153 5.767061 5.364677 44 H 4.108314 2.313098 6.128543 3.364951 2.072361 45 H 3.472940 3.844873 6.735548 2.717477 2.046572 46 H 4.221829 4.646544 5.538142 2.604293 5.144470 47 H 3.518551 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475039 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083011 11.161452 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849460 0.000000 11 C 2.203381 1.322076 5.622084 11.240223 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001862 2.305017 7.760174 7.317597 18 C 5.207981 7.321512 1.376173 6.856096 6.512293 19 C 8.153586 10.291418 6.471179 1.163359 9.006882 20 C 5.575668 7.805382 2.454857 5.389448 6.798396 21 C 6.462747 8.719622 3.724414 4.831541 7.648984 22 C 7.175656 9.430187 4.867731 3.509057 8.251527 23 C 7.107240 9.311206 5.075045 2.592278 8.082039 24 C 6.308694 8.458297 4.238823 3.509268 7.277841 25 C 5.492531 7.666680 2.858267 4.832168 6.595789 26 C 3.956537 4.229988 4.394267 11.252934 4.540618 27 C 4.285099 4.257643 5.156893 11.401963 4.591679 28 C 5.349019 4.780779 6.511809 12.710871 5.401299 29 C 6.049642 5.253079 7.185872 13.809298 6.093147 30 C 5.821935 5.226265 6.663021 13.695085 6.053952 31 C 4.845273 4.734392 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335899 9.550250 1.081672 33 H 3.230915 2.150446 6.104121 12.182887 3.146765 34 H 3.244093 4.993180 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861116 8.893527 3.349020 7.722134 8.170931 37 H 6.824862 9.042641 4.066020 5.637492 8.040831 38 H 7.996012 10.236475 5.828109 3.490161 9.043054 39 H 6.581220 8.608208 4.881061 3.490927 7.422758 40 H 5.110947 7.163587 2.511484 5.648211 6.181710 41 H 4.071562 4.329650 4.902119 10.586250 4.387284 42 H 6.986729 5.958519 8.262182 14.807142 6.900467 43 H 6.627067 5.915888 7.425731 14.613902 6.837936 44 H 3.262780 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745721 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579969 6.576259 47 H 6.617916 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732666 4.781257 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281984 8.883464 8.850535 8.888887 9.227829 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296078 6.323464 6.462052 6.129624 6.763635 22 C 9.167530 7.399499 7.522737 7.323846 7.871839 23 C 9.170481 7.597957 7.554992 7.514544 7.902722 24 C 8.299176 6.772817 6.532829 6.569519 6.830930 25 C 7.332752 5.582684 5.284209 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185644 4.691622 3.804264 4.784177 4.697606 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081207 5.685944 5.840074 4.953262 5.697627 37 H 8.535390 6.468702 6.753627 6.299214 7.052408 38 H 9.998896 8.254140 8.482641 8.257797 8.857622 39 H 8.556039 7.242469 6.880329 7.045018 7.164372 40 H 6.799368 5.117482 4.578744 4.582176 4.735842 41 H 3.864713 3.802706 2.723001 3.875158 3.838154 42 H 5.317828 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750646 8.692783 29 C 6.577139 8.977075 8.523887 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406287 7.713077 32 H 6.759465 7.928160 7.032792 8.803410 7.107637 33 H 5.676759 7.563834 7.156547 11.194098 8.009231 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767014 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765872 8.639110 13.541961 9.826087 44 H 3.359000 5.079778 4.953019 9.799768 6.063345 45 H 2.559325 3.872744 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532624 4.420899 9.432838 5.596719 48 H 3.435155 5.726816 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999528 8.949005 7.849214 6.649385 27 C 8.626741 9.520296 9.268237 8.057030 6.988827 28 C 10.013038 10.904587 10.627079 9.395073 8.353978 29 C 10.780089 11.772777 11.621965 10.443725 9.319233 30 C 10.267463 11.363525 11.376712 10.291144 9.073511 31 C 8.911925 10.034648 10.110673 9.076481 7.823897 32 H 7.867470 8.299733 8.023368 7.273122 6.785137 33 H 9.013157 9.971212 10.031255 9.140880 8.092040 34 H 5.029536 5.920316 5.767781 4.661053 3.470599 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951190 8.567423 7.305161 6.340688 42 H 11.858649 12.838871 12.658546 11.460490 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956582 44 H 7.008906 8.164286 8.484998 7.726830 6.498057 45 H 5.334536 6.432038 6.740162 6.042632 4.862024 46 H 6.414540 7.393460 7.255444 6.088997 4.861684 47 H 6.811014 7.960330 8.092217 7.109948 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506543 5.411266 6.186151 6.971271 7.045956 33 H 3.029882 3.510038 3.877428 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272327 9.073232 10.446630 11.099613 10.462026 38 H 9.975147 10.539341 11.924627 12.764104 12.310559 39 H 8.075050 8.096458 9.378551 10.519674 10.509927 40 H 5.840160 6.067114 7.410096 8.421886 8.264982 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207648 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829449 8.733363 8.487910 5.171036 5.219397 37 H 9.082583 8.327736 9.187030 5.558402 6.815496 38 H 10.966883 9.048672 10.807330 6.942569 8.936774 39 H 9.374141 7.326266 9.422386 4.961479 8.060638 40 H 7.073688 6.437680 7.516843 2.702923 5.604247 41 H 3.371253 5.057028 4.095696 3.176298 4.531469 42 H 3.392062 7.728200 4.621487 6.934235 6.071578 43 H 2.137780 7.850317 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055815 46 H 4.260038 7.310676 6.159199 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764843 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963953 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731763 9.991248 7.242781 5.377120 42 H 11.087191 12.184135 13.834684 11.494198 9.442583 43 H 9.715103 11.114761 13.068671 11.478336 9.188122 44 H 5.965659 7.011477 8.965223 8.253498 6.074768 45 H 4.771476 5.428502 7.244070 6.627503 4.575430 46 H 5.813912 6.860716 8.424548 6.308433 3.967550 47 H 5.432658 7.011766 8.900366 7.515211 5.116880 48 H 6.732060 8.111575 9.907312 8.017849 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523812 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911072 4.845061 48 H 3.563133 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574153302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030080517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1946. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1434 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000205 -0.000003030 -0.000001844 2 9 -0.000000484 -0.000001616 -0.000000954 3 9 0.000002159 0.000002608 0.000001264 4 8 0.000000649 0.000000777 0.000000285 5 7 -0.000002165 0.000000775 0.000000767 6 7 -0.000002097 0.000001340 0.000001276 7 7 -0.000002804 0.000002055 0.000001831 8 7 0.000000398 -0.000000888 -0.000000648 9 7 0.000000080 0.000002026 0.000001196 10 6 -0.000002739 0.000002414 0.000001997 11 6 -0.000002389 0.000001166 0.000001199 12 6 -0.000001448 -0.000000456 -0.000000025 13 6 0.000000166 -0.000000127 -0.000000154 14 6 0.000000754 -0.000001314 -0.000000947 15 6 0.000002295 -0.000001102 -0.000001082 16 6 0.000000346 -0.000001670 -0.000001130 17 6 -0.000000392 -0.000002513 -0.000001606 18 6 0.000000019 -0.000001396 -0.000000804 19 6 0.000000311 0.000001327 0.000001054 20 6 0.000000035 -0.000000662 -0.000000391 21 6 -0.000000712 -0.000001006 -0.000000637 22 6 -0.000000674 -0.000000352 -0.000000103 23 6 -0.000000031 0.000000768 0.000000423 24 6 0.000000796 0.000001113 0.000000466 25 6 0.000000736 0.000000420 0.000000128 26 6 0.000000491 0.000000174 0.000000051 27 6 0.000001245 0.000001238 0.000000539 28 6 0.000001351 0.000001585 0.000000822 29 6 0.000001150 0.000000841 0.000000315 30 6 0.000000499 -0.000000252 -0.000000247 31 6 0.000000068 -0.000000516 -0.000000360 32 1 -0.000003012 0.000003061 0.000002456 33 1 -0.000002310 0.000000698 0.000000847 34 1 0.000000587 0.000000391 0.000000275 35 1 0.000000334 -0.000001984 -0.000001333 36 1 -0.000000658 -0.000003137 -0.000001873 37 1 -0.000001280 -0.000001858 -0.000000959 38 1 -0.000001209 -0.000000653 -0.000000184 39 1 0.000001394 0.000001924 0.000001008 40 1 0.000001329 0.000000710 0.000000216 41 1 0.000001449 0.000001835 0.000000917 42 1 0.000001353 0.000001118 0.000000491 43 1 0.000000139 -0.000000840 -0.000000554 44 1 -0.000001853 -0.000001021 -0.000000368 45 1 -0.000001710 -0.000000596 -0.000000069 46 1 0.000002717 -0.000000444 -0.000000755 47 1 0.000002723 -0.000001956 -0.000001717 48 1 0.000002599 -0.000000974 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000031 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -2.77D-11 DEPred=-5.48D-12 R= 5.06D+00 Trust test= 5.06D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.69805279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 0.00000 0.00000 -0.00000 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3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.685667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984564 6.706577 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464229 9.475806 0.054689 4 8 0 1.049265 8.394189 4.507856 5 7 0 1.082879 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923561 7 7 0 2.699873 12.491266 4.453074 8 7 0 -0.529463 7.361478 6.476717 9 7 0 3.814890 4.263588 11.912351 10 6 0 3.051018 11.701035 5.500377 11 6 0 1.453043 12.115847 4.224254 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387619 8.322158 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296840 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417076 10.052485 22 6 0 0.857224 5.852491 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251683 5.350558 8.964497 25 6 0 1.295000 5.914454 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350991 9.800108 0.739065 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737383 5.970419 33 1 0 0.791150 12.502625 3.462588 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104591 8.979829 37 1 0 -0.985637 6.851694 10.484775 38 1 0 0.697455 5.832042 11.965099 39 1 0 3.163564 4.934053 8.548897 40 1 0 1.454360 5.936675 7.061478 41 1 0 1.972800 8.705786 2.481433 42 1 0 0.544001 10.955183 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975088 11.056991 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498530 6.482906 3.651314 47 1 0 -2.273876 6.495020 3.601592 48 1 0 -1.346507 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857451 5.491189 2.828180 0.000000 6 N 5.918663 5.158675 6.044070 3.047586 1.349151 7 N 7.604248 5.267273 5.338007 4.417414 2.190420 8 N 2.553787 5.229362 7.394256 2.726773 4.352103 9 N 9.344814 12.619547 13.022889 8.918357 10.074957 10 C 7.199030 5.799405 5.911977 3.990907 2.080843 11 C 6.558804 3.964818 5.037616 3.754224 1.344717 12 C 4.052404 3.005696 5.794457 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302492 9.520255 4.940031 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505282 12.133924 7.885542 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667905 10.762676 5.995793 6.960607 22 C 6.075047 9.888370 11.539432 6.874197 7.863134 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249897 9.820769 5.529118 7.077639 25 C 4.973003 7.936147 8.906647 4.399959 6.066410 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873600 6.522666 4.708324 3.122848 33 H 6.728608 3.344499 4.855368 4.247170 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214653 10.599992 6.001378 6.793488 37 H 4.426877 8.677915 11.294876 6.499513 7.203612 38 H 6.776610 10.749747 12.579998 7.892961 8.702669 39 H 7.115643 9.692816 9.657544 5.724755 7.417945 40 H 4.911213 7.321517 7.914566 3.567137 5.593979 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108300 2.313100 6.128542 3.364951 2.072361 45 H 3.472938 3.844878 6.735543 2.717476 2.046572 46 H 4.221834 4.646542 5.538150 2.604292 5.144472 47 H 3.518558 4.379206 6.626858 3.933373 5.938470 48 H 4.646111 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083033 11.161485 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849494 0.000000 11 C 2.203381 1.322076 5.622094 11.240246 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833472 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879927 5.968653 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207995 7.321524 1.376173 6.856096 6.512310 19 C 8.153608 10.291450 6.471179 1.163359 9.006915 20 C 5.575686 7.805401 2.454857 5.389448 6.798419 21 C 6.462754 8.719626 3.724412 4.831542 7.648995 22 C 7.175666 9.430198 4.867729 3.509058 8.251542 23 C 7.107261 9.311234 5.075044 2.592278 8.082070 24 C 6.308727 8.458341 4.238823 3.509268 7.277886 25 C 5.492564 7.666720 2.858268 4.832168 6.595831 26 C 3.956521 4.229981 4.394268 11.252932 4.540603 27 C 4.285074 4.257634 5.156894 11.401960 4.591656 28 C 5.348990 4.780762 6.511810 12.710868 5.401269 29 C 6.049615 5.253056 7.185873 13.809296 6.093117 30 C 5.821915 5.226243 6.663021 13.695084 6.053927 31 C 4.845258 4.734377 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335918 9.550294 1.081672 33 H 3.230915 2.150446 6.104128 12.182907 3.146765 34 H 3.244097 4.993196 1.871397 8.084035 4.359061 35 H 5.084491 6.084801 3.317761 10.924846 6.118858 36 H 6.861127 8.893528 3.349020 7.722133 8.170941 37 H 6.824858 9.042631 4.066017 5.637493 8.040828 38 H 7.996015 10.236477 5.828107 3.490162 9.043062 39 H 6.581262 8.608266 4.881062 3.490926 7.422815 40 H 5.110990 7.163640 2.511486 5.648211 6.181763 41 H 4.071536 4.329649 4.902120 10.586247 4.387264 42 H 6.986701 5.958493 8.262183 14.807140 6.900433 43 H 6.627049 5.915863 7.425732 14.613902 6.837912 44 H 3.262784 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762869 46 H 5.591404 6.853685 2.959011 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028812 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620006 4.331805 4.226513 3.661932 4.345186 19 C 10.282006 8.883466 8.850534 8.888886 9.227825 20 C 7.321860 5.299507 5.225499 4.916064 5.463555 21 C 8.296075 6.323454 6.462045 6.129622 6.763636 22 C 9.167533 7.399492 7.522731 7.323844 7.871838 23 C 9.170500 7.597958 7.554991 7.514543 7.902718 24 C 8.299209 6.772827 6.532834 6.569519 6.830924 25 C 7.332783 5.582695 5.284214 5.209738 5.523336 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138077 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365951 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081201 5.685937 5.840072 4.953262 5.697631 37 H 8.535373 6.468684 6.753616 6.299210 7.052410 38 H 9.998890 8.254127 8.482632 8.257794 8.857622 39 H 8.556084 7.242486 6.880338 7.045018 7.164364 40 H 6.799412 5.117502 4.578756 4.582177 4.735833 41 H 3.864723 3.802703 2.723000 3.875161 3.838159 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759476 7.928176 7.032814 8.803452 7.107666 33 H 5.676759 7.563824 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673169 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510145 8.765871 8.639109 13.541960 9.826087 44 H 3.358993 5.079767 4.953012 9.799767 6.063341 45 H 2.559328 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797673 4.168665 8.517683 5.050024 47 H 2.702897 4.532629 4.420901 9.432834 5.596718 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949004 7.849219 6.649390 27 C 8.626734 9.520289 9.268235 8.057034 6.988833 28 C 10.013031 10.904580 10.627078 9.395077 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319238 30 C 10.267456 11.363519 11.376711 10.291148 9.073515 31 C 8.911919 10.034643 10.110672 9.076485 7.823902 32 H 7.867488 8.299757 8.023407 7.273175 6.785185 33 H 9.013149 9.971210 10.031270 9.140909 8.092067 34 H 5.029530 5.920310 5.767780 4.661057 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567421 7.305166 6.340694 42 H 11.858642 12.838864 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956587 44 H 7.008893 8.164276 8.484997 7.726836 6.498064 45 H 5.334525 6.432029 6.740161 6.042641 4.862034 46 H 6.414540 7.393458 7.255440 6.088989 4.861676 47 H 6.811018 7.960333 8.092214 7.109939 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506524 5.411236 6.186112 6.971233 7.045926 33 H 3.029895 3.510061 3.877447 3.859463 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073220 10.446618 11.099602 10.462015 38 H 9.975138 10.539332 11.924617 12.764095 12.310550 39 H 8.075058 8.096467 9.378560 10.519682 10.509935 40 H 5.840171 6.067126 7.410108 8.421897 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685460 4.785995 5.491129 5.257615 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362672 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937442 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733380 8.487896 5.171035 5.219397 37 H 9.082572 8.327741 9.187007 5.558392 6.815493 38 H 10.966875 9.048688 10.807319 6.942561 8.936772 39 H 9.374149 7.326331 9.422429 4.961486 8.060639 40 H 7.073698 6.437737 7.516885 2.702938 5.604249 41 H 3.371253 5.057000 4.095723 3.176298 4.531471 42 H 3.392062 7.728157 4.621495 6.934235 6.071580 43 H 2.137780 7.850288 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055820 46 H 4.260039 7.310675 6.159213 2.615239 3.063802 47 H 4.433247 8.530170 6.745742 3.861944 2.517265 48 H 3.079505 7.764833 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731751 9.991237 7.242790 5.377133 42 H 11.087191 12.184124 13.834674 11.494206 9.442593 43 H 9.715101 11.114751 13.068663 11.478344 9.188131 44 H 5.965646 7.011455 8.965207 8.253511 6.074783 45 H 4.771471 5.428482 7.244057 6.627518 4.575450 46 H 5.813916 6.860718 8.424548 6.308423 3.967539 47 H 5.432665 7.011775 8.900371 7.515198 5.116865 48 H 6.732064 8.111576 9.907311 8.017842 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455026 6.092635 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.586000 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574756032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030682993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2967 886. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000237 -0.000002993 -0.000001909 2 9 -0.000000532 -0.000001593 -0.000000909 3 9 0.000002068 0.000002613 0.000001317 4 8 0.000000610 0.000000718 0.000000464 5 7 -0.000001912 0.000000630 0.000000827 6 7 -0.000002409 0.000001530 0.000001348 7 7 -0.000002858 0.000002274 0.000001897 8 7 0.000000470 -0.000000882 -0.000000629 9 7 0.000000174 0.000001986 0.000001285 10 6 -0.000002703 0.000002188 0.000001878 11 6 -0.000002395 0.000001084 0.000001062 12 6 -0.000001401 -0.000000260 0.000000061 13 6 0.000000069 -0.000000216 -0.000000110 14 6 0.000000771 -0.000001279 -0.000000980 15 6 0.000002294 -0.000001216 -0.000001194 16 6 0.000000405 -0.000001591 -0.000001067 17 6 -0.000000313 -0.000002576 -0.000001495 18 6 0.000000026 -0.000001369 -0.000000945 19 6 -0.000000003 0.000001476 0.000000793 20 6 0.000000026 -0.000000664 -0.000000476 21 6 -0.000000659 -0.000001081 -0.000000471 22 6 -0.000000708 -0.000000344 -0.000000104 23 6 0.000000165 0.000000693 0.000000418 24 6 0.000000817 0.000001107 0.000000616 25 6 0.000000780 0.000000436 0.000000148 26 6 0.000000522 0.000000155 -0.000000016 27 6 0.000001093 0.000001255 0.000000642 28 6 0.000001568 0.000001551 0.000000653 29 6 0.000001090 0.000000838 0.000000365 30 6 0.000000392 -0.000000223 -0.000000206 31 6 0.000000240 -0.000000587 -0.000000402 32 1 -0.000003000 0.000003058 0.000002486 33 1 -0.000002287 0.000000674 0.000000834 34 1 0.000000516 0.000000522 0.000000098 35 1 0.000000372 -0.000002002 -0.000001321 36 1 -0.000000739 -0.000003129 -0.000001873 37 1 -0.000001300 -0.000001880 -0.000000957 38 1 -0.000001232 -0.000000663 -0.000000213 39 1 0.000001381 0.000001961 0.000000990 40 1 0.000001345 0.000000712 0.000000231 41 1 0.000001460 0.000001834 0.000000906 42 1 0.000001368 0.000001120 0.000000456 43 1 0.000000160 -0.000000835 -0.000000563 44 1 -0.000001820 -0.000001034 -0.000000288 45 1 -0.000001709 -0.000000662 -0.000000131 46 1 0.000002708 -0.000000436 -0.000000749 47 1 0.000002735 -0.000001924 -0.000001702 48 1 0.000002594 -0.000000976 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000028 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -9.09D-12 DEPred=-5.69D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.47702885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -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 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.105349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475795 0.054679 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082884 11.160498 5.095212 6 7 0 2.109124 10.876170 5.923581 7 7 0 2.699894 12.491247 4.453086 8 7 0 -0.529462 7.361483 6.476717 9 7 0 3.814894 4.263600 11.912353 10 6 0 3.051021 11.701023 5.500400 11 6 0 1.453064 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447589 16 6 0 -1.519711 7.874380 5.800286 17 6 0 -2.201390 7.296836 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735897 11.210894 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089882 6.417063 10.052482 22 6 0 0.857218 5.852480 10.892012 23 6 0 2.034408 5.315563 10.349295 24 6 0 2.251695 5.350581 8.964498 25 6 0 1.295010 5.914475 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350981 9.800102 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926075 0.851647 31 6 0 -0.893630 10.448152 2.145099 32 1 0 4.024541 11.737370 5.970455 33 1 0 0.791183 12.502606 3.462576 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125577 36 1 0 -2.739527 7.104583 8.979825 37 1 0 -0.985652 6.851666 10.484771 38 1 0 0.697442 5.832019 11.965095 39 1 0 3.163583 4.934091 8.548901 40 1 0 1.454377 5.936707 7.061480 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543989 10.955177 -0.885125 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975083 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273880 6.495024 3.601592 48 1 0 -1.346512 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414365 3.857457 5.491199 2.828174 0.000000 6 N 5.918657 5.158681 6.044101 3.047590 1.349150 7 N 7.604251 5.267287 5.338022 4.417402 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918359 10.074944 10 C 7.199026 5.799416 5.912010 3.990904 2.080843 11 C 6.558812 3.964829 5.037615 3.754209 1.344717 12 C 4.052410 3.005695 5.794461 2.422955 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744832 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302495 9.520254 4.940033 5.875120 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184067 11.505281 12.133928 7.885543 9.078208 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667910 10.762682 5.995799 6.960610 22 C 6.075046 9.888374 11.539438 6.874203 7.863134 23 C 6.759568 10.151874 11.111767 6.676145 7.916694 24 C 6.290302 9.249893 9.820766 5.529114 7.077615 25 C 4.973004 7.936143 8.906642 4.399953 6.066386 26 C 5.254860 2.375945 3.627894 2.357729 2.957916 27 C 6.423559 3.626400 2.351194 2.647352 3.572530 28 C 7.602522 4.082106 1.346418 4.033787 4.571502 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627956 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994048 6.873611 6.522710 4.708324 3.122847 33 H 6.728623 3.344511 4.855346 4.247149 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214656 10.599991 6.001379 6.793489 37 H 4.426876 8.677924 11.294886 6.499524 7.203626 38 H 6.776609 10.749753 12.580008 7.892970 8.702675 39 H 7.115645 9.692809 9.657536 5.724746 7.417913 40 H 4.911215 7.321509 7.914555 3.567123 5.593945 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008077 43 H 7.368713 2.559799 4.514153 5.767061 5.364676 44 H 4.108312 2.313099 6.128543 3.364951 2.072361 45 H 3.472940 3.844874 6.735547 2.717477 2.046572 46 H 4.221830 4.646544 5.538142 2.604293 5.144470 47 H 3.518551 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475039 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429574 6.390485 0.000000 9 N 9.083013 11.161454 7.616853 0.000000 10 C 1.321603 1.358164 5.710049 9.849462 0.000000 11 C 2.203381 1.322076 5.622084 11.240225 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968645 17 C 5.997135 8.001862 2.305017 7.760174 7.317597 18 C 5.207981 7.321512 1.376173 6.856096 6.512294 19 C 8.153588 10.291420 6.471179 1.163359 9.006884 20 C 5.575668 7.805383 2.454857 5.389448 6.798397 21 C 6.462747 8.719621 3.724414 4.831541 7.648984 22 C 7.175656 9.430188 4.867731 3.509057 8.251527 23 C 7.107241 9.311207 5.075045 2.592278 8.082040 24 C 6.308696 8.458300 4.238823 3.509268 7.277844 25 C 5.492533 7.666683 2.858267 4.832168 6.595792 26 C 3.956536 4.229988 4.394268 11.252934 4.540617 27 C 4.285098 4.257642 5.156893 11.401963 4.591678 28 C 5.349018 4.780778 6.511809 12.710871 5.401298 29 C 6.049641 5.253078 7.185872 13.809298 6.093146 30 C 5.821934 5.226264 6.663021 13.695086 6.053951 31 C 4.845272 4.734391 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335900 9.550253 1.081672 33 H 3.230915 2.150446 6.104121 12.182889 3.146765 34 H 3.244094 4.993181 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861116 8.893526 3.349020 7.722134 8.170931 37 H 6.824861 9.042640 4.066020 5.637492 8.040830 38 H 7.996012 10.236474 5.828109 3.490161 9.043054 39 H 6.581223 8.608212 4.881061 3.490927 7.422762 40 H 5.110950 7.163590 2.511485 5.648211 6.181714 41 H 4.071561 4.329650 4.902119 10.586251 4.387283 42 H 6.986728 5.958518 8.262182 14.807142 6.900466 43 H 6.627066 5.915887 7.425731 14.613903 6.837935 44 H 3.262781 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579968 6.576259 47 H 6.617916 7.836974 3.472764 10.541402 7.685211 48 H 6.028821 6.809968 4.157435 11.270753 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505720 1.501887 2.481021 17 C 7.162902 4.732665 4.781257 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281986 8.883464 8.850535 8.888887 9.227828 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296078 6.323463 6.462052 6.129624 6.763635 22 C 9.167530 7.399499 7.522737 7.323846 7.871838 23 C 9.170482 7.597957 7.554992 7.514544 7.902721 24 C 8.299178 6.772818 6.532830 6.569519 6.830930 25 C 7.332754 5.582685 5.284209 5.209738 5.523341 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688096 28 C 4.185644 4.691622 3.804264 4.784177 4.697606 29 C 4.493847 5.048853 4.347037 5.135731 5.138073 30 C 4.199802 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365936 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685943 5.840074 4.953262 5.697627 37 H 8.535388 6.468701 6.753626 6.299213 7.052408 38 H 9.998895 8.254139 8.482640 8.257796 8.857622 39 H 8.556042 7.242471 6.880330 7.045018 7.164371 40 H 6.799371 5.117484 4.578745 4.582176 4.735841 41 H 3.864713 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189482 6.109392 43 H 4.862904 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188322 46 H 5.988891 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750647 8.692783 29 C 6.577139 8.977075 8.523887 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759466 7.928160 7.032793 8.803412 7.107639 33 H 5.676759 7.563833 7.156547 11.194099 8.009232 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862352 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767014 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510145 8.765872 8.639110 13.541961 9.826087 44 H 3.358999 5.079777 4.953019 9.799768 6.063345 45 H 2.559325 3.872743 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532624 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999528 8.949005 7.849215 6.649385 27 C 8.626741 9.520295 9.268237 8.057031 6.988828 28 C 10.013038 10.904586 10.627079 9.395073 8.353979 29 C 10.780089 11.772776 11.621965 10.443726 9.319233 30 C 10.267462 11.363524 11.376712 10.291144 9.073511 31 C 8.911925 10.034648 10.110673 9.076481 7.823898 32 H 7.867470 8.299734 8.023370 7.273125 6.785140 33 H 9.013156 9.971212 10.031256 9.140881 8.092042 34 H 5.029536 5.920315 5.767781 4.661054 3.470600 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173968 8.951190 8.567423 7.305162 6.340689 42 H 11.858648 12.838870 12.658546 11.460491 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956583 44 H 7.008905 8.164285 8.484998 7.726830 6.498058 45 H 5.334535 6.432038 6.740162 6.042633 4.862025 46 H 6.414540 7.393459 7.255444 6.088996 4.861683 47 H 6.811014 7.960330 8.092216 7.109947 5.798129 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506542 5.411265 6.186150 6.971269 7.045955 33 H 3.029882 3.510039 3.877429 3.859455 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272326 9.073231 10.446629 11.099612 10.462025 38 H 9.975147 10.539341 11.924627 12.764104 12.310558 39 H 8.075050 8.096459 9.378552 10.519675 10.509927 40 H 5.840161 6.067115 7.410097 8.421887 8.264983 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207649 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362691 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986969 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829448 8.733364 8.487909 5.171035 5.219397 37 H 9.082582 8.327736 9.187028 5.558401 6.815496 38 H 10.966883 9.048672 10.807329 6.942568 8.936774 39 H 9.374141 7.326271 9.422389 4.961480 8.060638 40 H 7.073689 6.437684 7.516846 2.702925 5.604247 41 H 3.371253 5.057027 4.095697 3.176298 4.531469 42 H 3.392062 7.728198 4.621487 6.934235 6.071578 43 H 2.137780 7.850315 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055816 46 H 4.260038 7.310676 6.159200 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757396 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731762 9.991247 7.242782 5.377121 42 H 11.087190 12.184135 13.834683 11.494199 9.442584 43 H 9.715103 11.114761 13.068671 11.478337 9.188123 44 H 5.965657 7.011475 8.965222 8.253499 6.074770 45 H 4.771476 5.428500 7.244069 6.627504 4.575432 46 H 5.813913 6.860716 8.424548 6.308432 3.967549 47 H 5.432658 7.011767 8.900366 7.515210 5.116879 48 H 6.732060 8.111575 9.907312 8.017848 5.634454 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523812 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925604 6.014276 4.911071 4.845061 48 H 3.563133 5.188301 4.585999 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574127152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030054355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2255 856. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000181 -0.000003038 -0.000001841 2 9 -0.000000489 -0.000001615 -0.000000950 3 9 0.000002151 0.000002609 0.000001269 4 8 0.000000652 0.000000776 0.000000279 5 7 -0.000002200 0.000000777 0.000000739 6 7 -0.000002061 0.000001331 0.000001315 7 7 -0.000002840 0.000002031 0.000001840 8 7 0.000000432 -0.000000888 -0.000000672 9 7 0.000000131 0.000001996 0.000001241 10 6 -0.000002738 0.000002429 0.000001976 11 6 -0.000002333 0.000001201 0.000001191 12 6 -0.000001466 -0.000000471 -0.000000026 13 6 0.000000173 -0.000000134 -0.000000144 14 6 0.000000755 -0.000001318 -0.000000943 15 6 0.000002295 -0.000001103 -0.000001082 16 6 0.000000306 -0.000001653 -0.000001142 17 6 -0.000000414 -0.000002505 -0.000001615 18 6 -0.000000016 -0.000001395 -0.000000782 19 6 0.000000061 0.000001474 0.000000833 20 6 0.000000040 -0.000000662 -0.000000393 21 6 -0.000000703 -0.000001018 -0.000000570 22 6 -0.000000531 -0.000000420 -0.000000154 23 6 0.000000060 0.000000717 0.000000505 24 6 0.000000788 0.000001101 0.000000630 25 6 0.000000797 0.000000391 0.000000124 26 6 0.000000487 0.000000175 0.000000055 27 6 0.000001257 0.000001236 0.000000529 28 6 0.000001354 0.000001587 0.000000813 29 6 0.000001148 0.000000838 0.000000323 30 6 0.000000506 -0.000000253 -0.000000255 31 6 0.000000063 -0.000000509 -0.000000366 32 1 -0.000003019 0.000003059 0.000002456 33 1 -0.000002313 0.000000691 0.000000850 34 1 0.000000585 0.000000391 0.000000278 35 1 0.000000335 -0.000001983 -0.000001333 36 1 -0.000000654 -0.000003138 -0.000001873 37 1 -0.000001294 -0.000001850 -0.000000965 38 1 -0.000001228 -0.000000643 -0.000000215 39 1 0.000001365 0.000001942 0.000000996 40 1 0.000001322 0.000000717 0.000000199 41 1 0.000001449 0.000001833 0.000000920 42 1 0.000001352 0.000001117 0.000000493 43 1 0.000000140 -0.000000840 -0.000000552 44 1 -0.000001855 -0.000001016 -0.000000370 45 1 -0.000001709 -0.000000597 -0.000000061 46 1 0.000002718 -0.000000444 -0.000000755 47 1 0.000002723 -0.000001955 -0.000001716 48 1 0.000002599 -0.000000973 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000030 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 4.50D-11 DEPred=-5.11D-12 R=-8.82D+00 Trust test=-8.82D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.48135509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 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0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.918380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984565 6.706578 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464229 9.475805 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082878 11.160503 5.095207 6 7 0 2.109131 10.876174 5.923561 7 7 0 2.699873 12.491267 4.453074 8 7 0 -0.529463 7.361478 6.476718 9 7 0 3.814889 4.263587 11.912350 10 6 0 3.051017 11.701036 5.500376 11 6 0 1.453043 12.115847 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387619 8.322158 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296841 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735886 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034405 5.315555 10.349294 24 6 0 2.251683 5.350558 8.964497 25 6 0 1.295000 5.914454 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350991 9.800107 0.739065 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926073 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737384 5.970419 33 1 0 0.791150 12.502625 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104592 8.979829 37 1 0 -0.985637 6.851693 10.484775 38 1 0 0.697455 5.832041 11.965099 39 1 0 3.163564 4.934053 8.548897 40 1 0 1.454360 5.936675 7.061478 41 1 0 1.972800 8.705786 2.481433 42 1 0 0.544001 10.955182 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975088 11.056991 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498530 6.482906 3.651315 47 1 0 -2.273876 6.495020 3.601592 48 1 0 -1.346507 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857451 5.491189 2.828180 0.000000 6 N 5.918663 5.158675 6.044070 3.047586 1.349151 7 N 7.604247 5.267273 5.338007 4.417414 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352104 9 N 9.344814 12.619547 13.022889 8.918357 10.074958 10 C 7.199030 5.799405 5.911978 3.990907 2.080843 11 C 6.558804 3.964817 5.037616 3.754224 1.344717 12 C 4.052404 3.005696 5.794458 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802890 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302492 9.520255 4.940031 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293927 19 C 8.184067 11.505282 12.133924 7.885541 9.078222 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667905 10.762676 5.995793 6.960608 22 C 6.075047 9.888370 11.539432 6.874197 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249897 9.820769 5.529118 7.077639 25 C 4.973003 7.936147 8.906646 4.399959 6.066410 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602523 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621761 32 H 7.994056 6.873599 6.522667 4.708325 3.122848 33 H 6.728608 3.344498 4.855368 4.247169 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214653 10.599992 6.001378 6.793488 37 H 4.426878 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579998 7.892962 8.702670 39 H 7.115643 9.692816 9.657544 5.724755 7.417945 40 H 4.911213 7.321517 7.914566 3.567136 5.593979 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108300 2.313100 6.128543 3.364951 2.072361 45 H 3.472938 3.844878 6.735543 2.717476 2.046572 46 H 4.221834 4.646542 5.538149 2.604292 5.144472 47 H 3.518558 4.379206 6.626857 3.933373 5.938470 48 H 4.646111 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429587 6.390499 0.000000 9 N 9.083034 11.161487 7.616852 0.000000 10 C 1.321603 1.358164 5.710065 9.849495 0.000000 11 C 2.203381 1.322076 5.622094 11.240246 2.086644 12 C 2.430593 3.595027 3.343744 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327114 6.707391 16 C 4.711100 6.398088 1.304306 8.879926 5.968653 17 C 5.997146 8.001865 2.305017 7.760174 7.317607 18 C 5.207995 7.321524 1.376173 6.856095 6.512310 19 C 8.153609 10.291451 6.471178 1.163359 9.006916 20 C 5.575686 7.805401 2.454857 5.389448 6.798420 21 C 6.462755 8.719628 3.724413 4.831541 7.648996 22 C 7.175667 9.430200 4.867730 3.509057 8.251544 23 C 7.107262 9.311235 5.075044 2.592278 8.082071 24 C 6.308727 8.458341 4.238823 3.509268 7.277887 25 C 5.492565 7.666721 2.858268 4.832167 6.595832 26 C 3.956521 4.229980 4.394268 11.252932 4.540603 27 C 4.285075 4.257634 5.156894 11.401960 4.591656 28 C 5.348990 4.780762 6.511810 12.710868 5.401269 29 C 6.049616 5.253056 7.185873 13.809296 6.093117 30 C 5.821915 5.226242 6.663021 13.695084 6.053927 31 C 4.845258 4.734376 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335918 9.550295 1.081672 33 H 3.230915 2.150446 6.104128 12.182908 3.146765 34 H 3.244098 4.993196 1.871397 8.084035 4.359061 35 H 5.084491 6.084800 3.317761 10.924845 6.118858 36 H 6.861127 8.893528 3.349020 7.722133 8.170941 37 H 6.824859 9.042632 4.066018 5.637493 8.040829 38 H 7.996016 10.236478 5.828107 3.490162 9.043063 39 H 6.581262 8.608267 4.881062 3.490926 7.422816 40 H 5.110990 7.163640 2.511486 5.648211 6.181764 41 H 4.071537 4.329649 4.902120 10.586247 4.387265 42 H 6.986702 5.958493 8.262183 14.807139 6.900433 43 H 6.627049 5.915863 7.425732 14.613902 6.837911 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591404 6.853685 2.959011 9.579962 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809966 4.157433 11.270748 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620007 4.331805 4.226513 3.661932 4.345186 19 C 10.282006 8.883466 8.850534 8.888886 9.227824 20 C 7.321860 5.299508 5.225499 4.916064 5.463555 21 C 8.296076 6.323455 6.462045 6.129622 6.763636 22 C 9.167534 7.399492 7.522732 7.323844 7.871838 23 C 9.170500 7.597958 7.554991 7.514543 7.902718 24 C 8.299209 6.772827 6.532834 6.569519 6.830924 25 C 7.332783 5.582695 5.284214 5.209738 5.523336 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697611 29 C 4.493838 5.048851 4.347037 5.135733 5.138077 30 C 4.199790 4.366736 3.844403 4.425716 4.666135 31 C 3.551190 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365951 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081201 5.685937 5.840072 4.953262 5.697631 37 H 8.535374 6.468684 6.753616 6.299210 7.052410 38 H 9.998891 8.254128 8.482632 8.257794 8.857622 39 H 8.556085 7.242486 6.880338 7.045018 7.164364 40 H 6.799412 5.117502 4.578756 4.582177 4.735832 41 H 3.864723 3.802703 2.723000 3.875161 3.838159 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225616 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759476 7.928176 7.032814 8.803453 7.107667 33 H 5.676758 7.563824 7.156548 11.194116 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510145 8.765871 8.639109 13.541960 9.826087 44 H 3.358993 5.079766 4.953012 9.799768 6.063341 45 H 2.559328 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797673 4.168665 8.517683 5.050024 47 H 2.702897 4.532629 4.420900 9.432833 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849219 6.649390 27 C 8.626735 9.520289 9.268235 8.057034 6.988833 28 C 10.013031 10.904580 10.627077 9.395077 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319238 30 C 10.267457 11.363520 11.376711 10.291148 9.073515 31 C 8.911919 10.034643 10.110672 9.076485 7.823902 32 H 7.867489 8.299758 8.023409 7.273176 6.785185 33 H 9.013150 9.971211 10.031270 9.140910 8.092067 34 H 5.029530 5.920310 5.767780 4.661057 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940054 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084695 41 H 8.173962 8.951183 8.567421 7.305166 6.340694 42 H 11.858642 12.838864 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956586 44 H 7.008893 8.164276 8.484997 7.726837 6.498064 45 H 5.334525 6.432030 6.740162 6.042641 4.862034 46 H 6.414539 7.393458 7.255439 6.088989 4.861676 47 H 6.811018 7.960332 8.092213 7.109939 5.798121 48 H 7.817978 8.910325 8.888739 7.764259 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411237 6.186113 6.971233 7.045926 33 H 3.029894 3.510060 3.877447 3.859463 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446619 11.099602 10.462016 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075058 8.096467 9.378560 10.519682 10.509935 40 H 5.840171 6.067126 7.410108 8.421897 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908332 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413908 46 H 3.330016 3.685459 4.785995 5.491129 5.257615 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362672 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986978 4.937442 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733380 8.487896 5.171034 5.219397 37 H 9.082573 8.327742 9.187008 5.558393 6.815493 38 H 10.966876 9.048689 10.807320 6.942561 8.936772 39 H 9.374149 7.326332 9.422429 4.961486 8.060639 40 H 7.073698 6.437738 7.516884 2.702938 5.604249 41 H 3.371253 5.057001 4.095722 3.176298 4.531471 42 H 3.392062 7.728157 4.621494 6.934235 6.071580 43 H 2.137780 7.850288 3.939585 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055820 46 H 4.260039 7.310675 6.159213 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991237 7.242790 5.377133 42 H 11.087191 12.184125 13.834674 11.494206 9.442593 43 H 9.715101 11.114751 13.068663 11.478344 9.188130 44 H 5.965646 7.011455 8.965208 8.253511 6.074783 45 H 4.771471 5.428483 7.244057 6.627518 4.575450 46 H 5.813916 6.860718 8.424548 6.308422 3.967538 47 H 5.432665 7.011775 8.900370 7.515198 5.116865 48 H 6.732064 8.111576 9.907311 8.017841 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455026 6.092635 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.586000 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574728627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030655590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2444 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2468 553. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000241 -0.000002996 -0.000001914 2 9 -0.000000524 -0.000001594 -0.000000910 3 9 0.000002069 0.000002611 0.000001314 4 8 0.000000612 0.000000725 0.000000451 5 7 -0.000001919 0.000000701 0.000000746 6 7 -0.000002349 0.000001524 0.000001389 7 7 -0.000002937 0.000002278 0.000001826 8 7 0.000000477 -0.000000894 -0.000000591 9 7 0.000000143 0.000002004 0.000001258 10 6 -0.000002715 0.000002134 0.000001953 11 6 -0.000002380 0.000001088 0.000001068 12 6 -0.000001411 -0.000000281 0.000000060 13 6 0.000000081 -0.000000210 -0.000000111 14 6 0.000000771 -0.000001280 -0.000000981 15 6 0.000002296 -0.000001212 -0.000001190 16 6 0.000000379 -0.000001585 -0.000001068 17 6 -0.000000287 -0.000002579 -0.000001514 18 6 0.000000040 -0.000001380 -0.000000927 19 6 0.000000195 0.000001360 0.000000964 20 6 0.000000019 -0.000000658 -0.000000479 21 6 -0.000000678 -0.000001068 -0.000000525 22 6 -0.000000824 -0.000000290 -0.000000069 23 6 0.000000107 0.000000726 0.000000388 24 6 0.000000821 0.000001124 0.000000468 25 6 0.000000738 0.000000458 0.000000139 26 6 0.000000518 0.000000159 -0.000000016 27 6 0.000001100 0.000001255 0.000000635 28 6 0.000001556 0.000001551 0.000000663 29 6 0.000001096 0.000000835 0.000000361 30 6 0.000000399 -0.000000222 -0.000000211 31 6 0.000000229 -0.000000586 -0.000000390 32 1 -0.000002987 0.000003066 0.000002491 33 1 -0.000002269 0.000000659 0.000000852 34 1 0.000000517 0.000000514 0.000000110 35 1 0.000000371 -0.000002000 -0.000001322 36 1 -0.000000735 -0.000003131 -0.000001873 37 1 -0.000001293 -0.000001892 -0.000000958 38 1 -0.000001228 -0.000000675 -0.000000190 39 1 0.000001410 0.000001955 0.000000993 40 1 0.000001351 0.000000716 0.000000245 41 1 0.000001456 0.000001834 0.000000906 42 1 0.000001366 0.000001119 0.000000458 43 1 0.000000158 -0.000000834 -0.000000562 44 1 -0.000001824 -0.000001032 -0.000000292 45 1 -0.000001707 -0.000000659 -0.000000128 46 1 0.000002708 -0.000000436 -0.000000749 47 1 0.000002732 -0.000001927 -0.000001702 48 1 0.000002594 -0.000000976 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000036 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -1.27D-11 DEPred=-4.92D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.61508845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 -0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.249080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706575 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475790 0.054675 4 8 0 1.049263 8.394193 4.507853 5 7 0 1.082886 11.160498 5.095212 6 7 0 2.109123 10.876171 5.923586 7 7 0 2.699900 12.491242 4.453087 8 7 0 -0.529462 7.361485 6.476718 9 7 0 3.814895 4.263603 11.912353 10 6 0 3.051023 11.701021 5.500405 11 6 0 1.453071 12.115827 4.224251 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387621 8.322163 4.372803 15 6 0 -1.376698 7.099895 3.447590 16 6 0 -1.519711 7.874382 5.800286 17 6 0 -2.201391 7.296834 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735899 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089885 6.417056 10.052482 22 6 0 0.857215 5.852474 10.892011 23 6 0 2.034409 5.315565 10.349295 24 6 0 2.251699 5.350590 8.964499 25 6 0 1.295014 5.914483 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128557 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024541 11.737368 5.970463 33 1 0 0.791192 12.502600 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104580 8.979823 37 1 0 -0.985659 6.851653 10.484770 38 1 0 0.697436 5.832007 11.965094 39 1 0 3.163590 4.934106 8.548902 40 1 0 1.454384 5.936720 7.061482 41 1 0 1.972790 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885127 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975081 11.057001 4.874436 45 1 0 -0.276062 10.079115 6.177952 46 1 0 -0.498535 6.482910 3.651312 47 1 0 -2.273882 6.495026 3.601593 48 1 0 -1.346514 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241511 4.796115 0.000000 5 N 5.414367 3.857457 5.491203 2.828173 0.000000 6 N 5.918657 5.158682 6.044110 3.047592 1.349151 7 N 7.604253 5.267289 5.338026 4.417398 2.190419 8 N 2.553787 5.229362 7.394254 2.726772 4.352093 9 N 9.344814 12.619546 13.022894 8.918359 10.074942 10 C 7.199026 5.799418 5.912019 3.990903 2.080843 11 C 6.558816 3.964830 5.037615 3.754204 1.344717 12 C 4.052412 3.005694 5.794462 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744831 3.802893 5.648834 2.946974 5.025208 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302496 9.520254 4.940033 5.875122 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505282 12.133929 7.885543 9.078206 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667913 10.762685 5.995802 6.960615 22 C 6.075046 9.888376 11.539441 6.874206 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916693 24 C 6.290302 9.249891 9.820764 5.529112 7.077608 25 C 4.973004 7.936141 8.906639 4.399950 6.066379 26 C 5.254860 2.375945 3.627894 2.357730 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045412 30 C 6.926738 2.346904 3.614158 4.797022 4.627958 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994048 6.873613 6.522722 4.708325 3.122847 33 H 6.728628 3.344513 4.855339 4.247143 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237578 35 H 2.859032 2.265176 6.244492 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793492 37 H 4.426876 8.677929 11.294891 6.499529 7.203635 38 H 6.776609 10.749756 12.580013 7.892974 8.702682 39 H 7.115645 9.692805 9.657532 5.724742 7.417902 40 H 4.911216 7.321506 7.914550 3.567116 5.593932 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887386 4.508521 2.599822 5.991507 6.008080 43 H 7.368714 2.559799 4.514153 5.767061 5.364678 44 H 4.108316 2.313098 6.128544 3.364951 2.072362 45 H 3.472942 3.844872 6.735549 2.717477 2.046571 46 H 4.221828 4.646545 5.538139 2.604293 5.144469 47 H 3.518548 4.379209 6.626847 3.933374 5.938469 48 H 4.646106 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429571 6.390482 0.000000 9 N 9.083009 11.161448 7.616853 0.000000 10 C 1.321603 1.358164 5.710046 9.849456 0.000000 11 C 2.203381 1.322076 5.622082 11.240221 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342520 2.936185 9.932448 4.233660 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704540 6.833469 3.156240 10.327120 6.707393 16 C 4.711091 6.398082 1.304307 8.879927 5.968643 17 C 5.997134 8.001863 2.305017 7.760174 7.317596 18 C 5.207979 7.321511 1.376174 6.856096 6.512292 19 C 8.153584 10.291414 6.471179 1.163359 9.006878 20 C 5.575666 7.805380 2.454857 5.389449 6.798393 21 C 6.462750 8.719625 3.724415 4.831541 7.648987 22 C 7.175658 9.430189 4.867731 3.509057 8.251528 23 C 7.107238 9.311202 5.075045 2.592278 8.082035 24 C 6.308687 8.458288 4.238822 3.509268 7.277832 25 C 5.492524 7.666672 2.858267 4.832168 6.595781 26 C 3.956540 4.229989 4.394268 11.252935 4.540621 27 C 4.285106 4.257644 5.156893 11.401964 4.591684 28 C 5.349025 4.780782 6.511809 12.710872 5.401306 29 C 6.049647 5.253083 7.185871 13.809299 6.093154 30 C 5.821939 5.226269 6.663021 13.695086 6.053957 31 C 4.845276 4.734394 5.331328 12.482714 5.328044 32 H 2.100639 2.150681 6.335896 9.550245 1.081672 33 H 3.230915 2.150446 6.104119 12.182885 3.146765 34 H 3.244094 4.993177 1.871395 8.084038 4.359048 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861116 8.893528 3.349020 7.722134 8.170931 37 H 6.824868 9.042649 4.066021 5.637492 8.040837 38 H 7.996017 10.236480 5.828109 3.490161 9.043059 39 H 6.581211 8.608195 4.881061 3.490927 7.422745 40 H 5.110936 7.163573 2.511484 5.648211 6.181697 41 H 4.071569 4.329651 4.902118 10.586252 4.387289 42 H 6.986736 5.958524 8.262182 14.807143 6.900474 43 H 6.627070 5.915892 7.425732 14.613903 6.837941 44 H 3.262780 3.967375 4.052496 10.891576 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591409 6.853676 2.959015 9.579970 6.576259 47 H 6.617916 7.836973 3.472764 10.541403 7.685212 48 H 6.028823 6.809968 4.157436 11.270755 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781258 3.914684 4.691802 18 C 6.620001 4.331808 4.226515 3.661933 4.345186 19 C 10.281982 8.883464 8.850535 8.888888 9.227829 20 C 7.321848 5.299509 5.225501 4.916065 5.463557 21 C 8.296082 6.323468 6.462055 6.129625 6.763635 22 C 9.167533 7.399503 7.522739 7.323847 7.871838 23 C 9.170479 7.597957 7.554993 7.514544 7.902722 24 C 8.299168 6.772814 6.532828 6.569519 6.830932 25 C 7.332745 5.582681 5.284207 5.209738 5.523343 26 C 3.187050 2.502835 1.520207 2.534757 3.001355 27 C 3.557962 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493848 5.048854 4.347037 5.135730 5.138071 30 C 4.199804 4.366738 3.844403 4.425715 4.666132 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596032 7.552776 33 H 1.080664 2.847510 3.526871 4.801229 5.821443 34 H 4.365931 2.663780 1.921353 2.471824 3.048570 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685946 5.840075 4.953261 5.697626 37 H 8.535398 6.468709 6.753631 6.299215 7.052406 38 H 9.998902 8.254145 8.482644 8.257798 8.857621 39 H 8.556028 7.242465 6.880326 7.045017 7.164374 40 H 6.799356 5.117476 4.578739 4.582175 4.735844 41 H 3.864710 3.802707 2.723001 3.875157 3.838152 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862907 5.049458 4.694525 5.099561 5.379518 44 H 2.727595 1.090503 2.193518 2.810900 4.225621 45 H 3.309840 1.091113 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172246 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201822 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750648 8.692784 29 C 6.577139 8.977075 8.523888 12.808934 9.494790 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514052 6.830261 6.574604 11.406288 7.713078 32 H 6.759464 7.928159 7.032790 8.803405 7.107634 33 H 5.676759 7.563837 7.156548 11.194096 8.009231 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646338 6.839397 42 H 7.644925 10.048592 9.603846 13.824030 10.567394 43 H 6.510146 8.765873 8.639110 13.541962 9.826088 44 H 3.359001 5.079781 4.953021 9.799769 6.063346 45 H 2.559325 3.872746 3.486411 8.044743 4.415804 46 H 2.756281 4.797669 4.168665 8.517689 5.050027 47 H 2.702896 4.532622 4.420898 9.432838 5.596719 48 H 3.435155 5.726815 5.396808 10.189073 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849213 6.649383 27 C 8.626744 9.520298 9.268238 8.057029 6.988825 28 C 10.013041 10.904589 10.627080 9.395071 8.353977 29 C 10.780092 11.772779 11.621965 10.443724 9.319231 30 C 10.267465 11.363527 11.376713 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823896 32 H 7.867471 8.299734 8.023363 7.273112 6.785127 33 H 9.013162 9.971215 10.031253 9.140873 8.092033 34 H 5.029538 5.920318 5.767782 4.661052 3.470597 35 H 6.797984 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261549 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951193 8.567424 7.305160 6.340686 42 H 11.858651 12.838873 12.658547 11.460489 10.359556 43 H 11.003394 12.152336 12.248318 11.207788 9.956581 44 H 7.008910 8.164290 8.484999 7.726827 6.498055 45 H 5.334540 6.432042 6.740162 6.042630 4.862020 46 H 6.414539 7.393459 7.255445 6.088999 4.861685 47 H 6.811012 7.960329 8.092217 7.109949 5.798132 48 H 7.817978 8.910326 8.888744 7.764266 6.488124 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411273 6.186160 6.971279 7.045962 33 H 3.029878 3.510032 3.877423 3.859451 3.416729 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272331 9.073236 10.446634 11.099617 10.462030 38 H 9.975151 10.539345 11.924631 12.764108 12.310562 39 H 8.075047 8.096455 9.378548 10.519671 10.509924 40 H 5.840156 6.067109 7.410092 8.421883 8.264979 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960763 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785988 5.491123 5.257612 47 H 4.009169 4.748928 5.679546 6.002375 5.433432 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362696 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986967 4.937419 0.000000 35 H 2.822265 7.099926 4.713166 3.478063 0.000000 36 H 7.829449 8.733362 8.487915 5.171036 5.219397 37 H 9.082587 8.327742 9.187039 5.558406 6.815498 38 H 10.966887 9.048676 10.807336 6.942572 8.936775 39 H 9.374138 7.326252 9.422375 4.961476 8.060637 40 H 7.073685 6.437666 7.516832 2.702918 5.604246 41 H 3.371253 5.057036 4.095690 3.176298 4.531468 42 H 3.392062 7.728209 4.621484 6.934235 6.071577 43 H 2.137780 7.850322 3.939595 6.552772 4.572899 44 H 2.797608 5.163370 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552913 3.055815 46 H 4.260038 7.310678 6.159195 2.615241 3.063802 47 H 4.433247 8.530171 6.745736 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991252 7.242778 5.377115 42 H 11.087191 12.184140 13.834688 11.494195 9.442579 43 H 9.715103 11.114766 13.068675 11.478334 9.188119 44 H 5.965661 7.011484 8.965228 8.253493 6.074763 45 H 4.771479 5.428510 7.244076 6.627498 4.575424 46 H 5.813911 6.860715 8.424548 6.308435 3.967553 47 H 5.432655 7.011763 8.900363 7.515214 5.116884 48 H 6.732059 8.111574 9.907311 8.017850 5.634456 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067819 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911072 4.845060 48 H 3.563132 5.188299 4.585998 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573314503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029241776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2399 613. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000209 -0.000003034 -0.000001855 2 9 -0.000000461 -0.000001625 -0.000000969 3 9 0.000002179 0.000002605 0.000001247 4 8 0.000000634 0.000000791 0.000000250 5 7 -0.000002195 0.000000764 0.000000775 6 7 -0.000002076 0.000001363 0.000001199 7 7 -0.000002754 0.000002079 0.000001759 8 7 0.000000341 -0.000000863 -0.000000670 9 7 0.000000092 0.000002017 0.000001205 10 6 -0.000002775 0.000002378 0.000002095 11 6 -0.000002408 0.000001133 0.000001276 12 6 -0.000001440 -0.000000479 -0.000000031 13 6 0.000000204 -0.000000086 -0.000000168 14 6 0.000000731 -0.000001326 -0.000000927 15 6 0.000002303 -0.000001078 -0.000001059 16 6 0.000000384 -0.000001702 -0.000001114 17 6 -0.000000442 -0.000002499 -0.000001605 18 6 0.000000051 -0.000001389 -0.000000864 19 6 0.000000156 0.000001425 0.000000913 20 6 0.000000041 -0.000000668 -0.000000366 21 6 -0.000000709 -0.000001008 -0.000000609 22 6 -0.000000512 -0.000000433 -0.000000146 23 6 -0.000000015 0.000000754 0.000000476 24 6 0.000000779 0.000001111 0.000000594 25 6 0.000000794 0.000000384 0.000000132 26 6 0.000000470 0.000000186 0.000000060 27 6 0.000001247 0.000001238 0.000000543 28 6 0.000001342 0.000001572 0.000000857 29 6 0.000001142 0.000000855 0.000000292 30 6 0.000000503 -0.000000254 -0.000000243 31 6 0.000000059 -0.000000523 -0.000000325 32 1 -0.000002999 0.000003077 0.000002448 33 1 -0.000002320 0.000000706 0.000000828 34 1 0.000000608 0.000000364 0.000000307 35 1 0.000000331 -0.000001986 -0.000001336 36 1 -0.000000652 -0.000003146 -0.000001849 37 1 -0.000001299 -0.000001848 -0.000000962 38 1 -0.000001222 -0.000000649 -0.000000207 39 1 0.000001371 0.000001941 0.000001010 40 1 0.000001320 0.000000722 0.000000206 41 1 0.000001448 0.000001835 0.000000916 42 1 0.000001353 0.000001118 0.000000490 43 1 0.000000137 -0.000000840 -0.000000554 44 1 -0.000001855 -0.000001019 -0.000000384 45 1 -0.000001710 -0.000000573 -0.000000075 46 1 0.000002712 -0.000000444 -0.000000760 47 1 0.000002720 -0.000001966 -0.000001722 48 1 0.000002599 -0.000000977 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000032 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -2.27D-11 DEPred=-9.25D-12 R= 2.46D+00 Trust test= 2.46D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.67764248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 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 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.229968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706577 2 9 0 -2.013901 10.796821 2.824169 3 9 0 2.464225 9.475801 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876173 5.923566 7 7 0 2.699880 12.491260 4.453076 8 7 0 -0.529463 7.361480 6.476718 9 7 0 3.814891 4.263592 11.912351 10 6 0 3.051019 11.701032 5.500382 11 6 0 1.453050 12.115842 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376695 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296838 8.062146 18 6 0 -0.888186 7.035689 7.764751 19 6 0 3.015958 4.735890 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089878 6.417069 10.052484 22 6 0 0.857221 5.852485 10.892013 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251688 5.350568 8.964498 25 6 0 1.295004 5.914463 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323247 2.033710 28 6 0 1.350988 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024543 11.737379 5.970428 33 1 0 0.791160 12.502619 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956946 4.125578 36 1 0 -2.739526 7.104587 8.979828 37 1 0 -0.985644 6.851680 10.484773 38 1 0 0.697449 5.832030 11.965097 39 1 0 3.163572 4.934070 8.548899 40 1 0 1.454368 5.936689 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529215 11.547650 0.425439 44 1 0 -0.975086 11.056994 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498532 6.482908 3.651314 47 1 0 -2.273878 6.495022 3.601593 48 1 0 -1.346510 7.412869 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414364 3.857453 5.491192 2.828179 0.000000 6 N 5.918663 5.158677 6.044079 3.047587 1.349151 7 N 7.604250 5.267276 5.338010 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352101 9 N 9.344814 12.619547 13.022889 8.918357 10.074954 10 C 7.199030 5.799408 5.911986 3.990906 2.080843 11 C 6.558808 3.964820 5.037616 3.754219 1.344717 12 C 4.052407 3.005696 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744834 3.802890 5.648842 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302494 9.520255 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078218 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667908 10.762678 5.995796 6.960611 22 C 6.075047 9.888372 11.539434 6.874200 7.863137 23 C 6.759568 10.151874 11.111765 6.676144 7.916704 24 C 6.290301 9.249895 9.820767 5.529116 7.077630 25 C 4.973003 7.936145 8.906644 4.399956 6.066401 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602523 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045401 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594078 1.355625 4.073139 3.684588 3.621764 32 H 7.994056 6.873602 6.522679 4.708324 3.122848 33 H 6.728614 3.344502 4.855361 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001379 6.793490 37 H 4.426877 8.677920 11.294880 6.499518 7.203621 38 H 6.776610 10.749750 12.580002 7.892965 8.702675 39 H 7.115644 9.692812 9.657539 5.724750 7.417932 40 H 4.911214 7.321513 7.914560 3.567130 5.593965 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108305 2.313100 6.128543 3.364951 2.072361 45 H 3.472940 3.844877 6.735544 2.717477 2.046572 46 H 4.221832 4.646542 5.538146 2.604292 5.144472 47 H 3.518555 4.379206 6.626855 3.933374 5.938470 48 H 4.646109 3.475036 4.927585 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390495 0.000000 9 N 9.083028 11.161477 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849485 0.000000 11 C 2.203381 1.322076 5.622091 11.240240 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833471 3.156239 10.327116 6.707391 16 C 4.711099 6.398087 1.304306 8.879927 5.968651 17 C 5.997144 8.001866 2.305017 7.760174 7.317606 18 C 5.207992 7.321521 1.376173 6.856095 6.512306 19 C 8.153603 10.291442 6.471179 1.163359 9.006907 20 C 5.575682 7.805396 2.454857 5.389448 6.798414 21 C 6.462755 8.719629 3.724413 4.831542 7.648996 22 C 7.175666 9.430199 4.867730 3.509057 8.251542 23 C 7.107256 9.311227 5.075044 2.592278 8.082062 24 C 6.308716 8.458327 4.238823 3.509268 7.277872 25 C 5.492553 7.666707 2.858268 4.832168 6.595818 26 C 3.956525 4.229982 4.394268 11.252932 4.540607 27 C 4.285081 4.257636 5.156893 11.401961 4.591662 28 C 5.348998 4.780765 6.511810 12.710868 5.401277 29 C 6.049623 5.253061 7.185872 13.809296 6.093125 30 C 5.821920 5.226248 6.663021 13.695084 6.053934 31 C 4.845262 4.734380 5.331328 12.482712 5.328027 32 H 2.100639 2.150680 6.335913 9.550283 1.081672 33 H 3.230915 2.150446 6.104126 12.182902 3.146765 34 H 3.244097 4.993191 1.871396 8.084035 4.359058 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861126 8.893530 3.349020 7.722133 8.170940 37 H 6.824864 9.042639 4.066019 5.637493 8.040834 38 H 7.996019 10.236481 5.828108 3.490162 9.043065 39 H 6.581247 8.608246 4.881062 3.490926 7.422796 40 H 5.110974 7.163621 2.511485 5.648211 6.181744 41 H 4.071544 4.329649 4.902119 10.586248 4.387270 42 H 6.986709 5.958499 8.262183 14.807140 6.900442 43 H 6.627053 5.915869 7.425732 14.613902 6.837918 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134521 3.762867 46 H 5.591405 6.853682 2.959013 9.579965 6.576259 47 H 6.617915 7.836975 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732663 4.781256 3.914684 4.691805 18 C 6.620006 4.331807 4.226513 3.661933 4.345186 19 C 10.282000 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225499 4.916064 5.463556 21 C 8.296079 6.323459 6.462048 6.129623 6.763635 22 C 9.167535 7.399496 7.522734 7.323845 7.871838 23 C 9.170495 7.597958 7.554992 7.514543 7.902719 24 C 8.299198 6.772823 6.532832 6.569519 6.830927 25 C 7.332772 5.582691 5.284212 5.209738 5.523338 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493840 5.048851 4.347037 5.135733 5.138075 30 C 4.199793 4.366736 3.844403 4.425716 4.666134 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081204 5.685940 5.840073 4.953262 5.697629 37 H 8.535382 6.468692 6.753621 6.299212 7.052409 38 H 9.998895 8.254133 8.482636 8.257795 8.857622 39 H 8.556068 7.242479 6.880334 7.045018 7.164367 40 H 6.799396 5.117494 4.578750 4.582176 4.735836 41 H 3.864719 3.802704 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830259 6.574603 11.406287 7.713077 32 H 6.759473 7.928174 7.032809 8.803441 7.107660 33 H 5.676759 7.563828 7.156548 11.194111 8.009237 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765872 8.639110 13.541961 9.826087 44 H 3.358996 5.079771 4.953015 9.799768 6.063343 45 H 2.559328 3.872743 3.486411 8.044742 4.415803 46 H 2.756281 4.797671 4.168665 8.517685 5.050025 47 H 2.702897 4.532626 4.420900 9.432835 5.596718 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949004 7.849217 6.649387 27 C 8.626737 9.520291 9.268235 8.057032 6.988830 28 C 10.013034 10.904582 10.627078 9.395074 8.353981 29 C 10.780085 11.772773 11.621963 10.443727 9.319235 30 C 10.267459 11.363522 11.376711 10.291146 9.073513 31 C 8.911922 10.034645 10.110672 9.076483 7.823900 32 H 7.867487 8.299754 8.023398 7.273158 6.785170 33 H 9.013154 9.971213 10.031266 9.140899 8.092058 34 H 5.029532 5.920312 5.767780 4.661055 3.470602 35 H 6.797983 8.064119 8.383643 7.524492 6.151325 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173964 8.951186 8.567421 7.305163 6.340691 42 H 11.858645 12.838867 12.658544 11.460492 10.359560 43 H 11.003388 12.152331 12.248317 11.207791 9.956584 44 H 7.008899 8.164281 8.484998 7.726834 6.498061 45 H 5.334530 6.432034 6.740162 6.042638 4.862030 46 H 6.414540 7.393459 7.255442 6.088992 4.861679 47 H 6.811016 7.960331 8.092214 7.109942 5.798125 48 H 7.817978 8.910325 8.888741 7.764262 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506529 5.411244 6.186123 6.971243 7.045934 33 H 3.029891 3.510054 3.877441 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272321 9.073225 10.446623 11.099607 10.462020 38 H 9.975142 10.539335 11.924621 12.764099 12.310554 39 H 8.075054 8.096463 9.378556 10.519678 10.509931 40 H 5.840166 6.067120 7.410102 8.421892 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785993 5.491127 5.257613 47 H 4.009170 4.748933 5.679552 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986975 4.937437 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733378 8.487902 5.171035 5.219397 37 H 9.082577 8.327746 9.187018 5.558397 6.815494 38 H 10.966879 9.048689 10.807326 6.942564 8.936773 39 H 9.374145 7.326309 9.422414 4.961483 8.060638 40 H 7.073693 6.437717 7.516869 2.702931 5.604248 41 H 3.371253 5.057008 4.095715 3.176298 4.531471 42 H 3.392062 7.728169 4.621492 6.934235 6.071579 43 H 2.137780 7.850295 3.939588 6.552773 4.572899 44 H 2.797609 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055819 46 H 4.260038 7.310676 6.159208 2.615240 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304238 4.963954 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731756 9.991241 7.242785 5.377127 42 H 11.087191 12.184129 13.834678 11.494202 9.442588 43 H 9.715103 11.114756 13.068667 11.478340 9.188126 44 H 5.965651 7.011465 8.965214 8.253505 6.074776 45 H 4.771475 5.428492 7.244063 6.627512 4.575442 46 H 5.813915 6.860717 8.424548 6.308427 3.967543 47 H 5.432662 7.011771 8.900368 7.515203 5.116871 48 H 6.732062 8.111575 9.907311 8.017845 5.634450 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067820 1.773146 0.000000 46 H 3.523815 6.455023 6.092634 4.758718 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845063 48 H 3.563137 5.188304 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574328961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030255990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3125 1512. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000241 -0.000002997 -0.000001916 2 9 -0.000000525 -0.000001596 -0.000000914 3 9 0.000002073 0.000002614 0.000001312 4 8 0.000000590 0.000000719 0.000000446 5 7 -0.000001887 0.000000594 0.000000857 6 7 -0.000002433 0.000001560 0.000001290 7 7 -0.000002803 0.000002289 0.000001891 8 7 0.000000451 -0.000000879 -0.000000618 9 7 0.000000182 0.000001981 0.000001293 10 6 -0.000002710 0.000002166 0.000001914 11 6 -0.000002450 0.000001066 0.000001088 12 6 -0.000001389 -0.000000248 0.000000068 13 6 0.000000105 -0.000000202 -0.000000116 14 6 0.000000755 -0.000001296 -0.000000975 15 6 0.000002301 -0.000001199 -0.000001185 16 6 0.000000423 -0.000001593 -0.000001061 17 6 -0.000000336 -0.000002570 -0.000001488 18 6 0.000000046 -0.000001367 -0.000000978 19 6 -0.000000034 0.000001497 0.000000761 20 6 0.000000025 -0.000000670 -0.000000452 21 6 -0.000000680 -0.000001067 -0.000000475 22 6 -0.000000679 -0.000000361 -0.000000113 23 6 0.000000188 0.000000677 0.000000457 24 6 0.000000814 0.000001111 0.000000624 25 6 0.000000792 0.000000426 0.000000131 26 6 0.000000510 0.000000162 -0.000000017 27 6 0.000001090 0.000001258 0.000000640 28 6 0.000001573 0.000001539 0.000000673 29 6 0.000001081 0.000000848 0.000000356 30 6 0.000000394 -0.000000223 -0.000000204 31 6 0.000000241 -0.000000597 -0.000000389 32 1 -0.000003000 0.000003065 0.000002479 33 1 -0.000002296 0.000000680 0.000000816 34 1 0.000000524 0.000000512 0.000000110 35 1 0.000000370 -0.000002003 -0.000001325 36 1 -0.000000728 -0.000003135 -0.000001869 37 1 -0.000001301 -0.000001879 -0.000000964 38 1 -0.000001240 -0.000000661 -0.000000213 39 1 0.000001378 0.000001965 0.000000987 40 1 0.000001338 0.000000720 0.000000230 41 1 0.000001459 0.000001835 0.000000904 42 1 0.000001369 0.000001120 0.000000455 43 1 0.000000159 -0.000000835 -0.000000564 44 1 -0.000001821 -0.000001038 -0.000000295 45 1 -0.000001712 -0.000000647 -0.000000134 46 1 0.000002707 -0.000000438 -0.000000751 47 1 0.000002733 -0.000001929 -0.000001704 48 1 0.000002595 -0.000000977 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000031 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -1.82D-12 DEPred=-5.23D-12 R= 3.48D-01 Trust test= 3.48D-01 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.62471752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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D84 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01630 -0.00000 0.00000 -0.00000 -0.00000 0.01630 D89 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D90 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D91 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D92 -3.13118 -0.00000 0.00000 -0.00000 -0.00000 -3.13118 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D95 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13272 0.00000 0.00000 0.00000 0.00000 -3.13272 D99 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D100 0.00495 -0.00000 0.00000 0.00000 0.00000 0.00495 D101 -3.10354 -0.00000 0.00000 -0.00000 -0.00000 -3.10354 D102 0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.408705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475790 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095213 6 7 0 2.109123 10.876170 5.923587 7 7 0 2.699902 12.491239 4.453088 8 7 0 -0.529462 7.361486 6.476717 9 7 0 3.814896 4.263605 11.912353 10 6 0 3.051023 11.701018 5.500406 11 6 0 1.453072 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376699 7.099895 3.447590 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417055 10.052481 22 6 0 0.857215 5.852474 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251700 5.350592 8.964500 25 6 0 1.295015 5.914485 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737365 5.970464 33 1 0 0.791195 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104578 8.979823 37 1 0 -0.985660 6.851651 10.484769 38 1 0 0.697435 5.832006 11.965094 39 1 0 3.163592 4.934109 8.548903 40 1 0 1.454386 5.936723 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975081 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498536 6.482911 3.651311 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414368 3.857458 5.491203 2.828172 0.000000 6 N 5.918657 5.158683 6.044110 3.047592 1.349151 7 N 7.604254 5.267291 5.338026 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022893 8.918359 10.074939 10 C 7.199027 5.799419 5.912019 3.990902 2.080843 11 C 6.558817 3.964832 5.037615 3.754204 1.344717 12 C 4.052414 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940033 5.875122 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184067 11.505281 12.133928 7.885543 9.078204 20 C 3.979944 7.583908 9.423987 4.683237 5.988811 21 C 4.700435 8.667913 10.762685 5.995802 6.960614 22 C 6.075046 9.888376 11.539441 6.874206 7.863136 23 C 6.759568 10.151874 11.111768 6.676145 7.916691 24 C 6.290302 9.249891 9.820763 5.529111 7.077606 25 C 4.973005 7.936141 8.906638 4.399949 6.066377 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684588 3.621772 32 H 7.994048 6.873614 6.522723 4.708324 3.122847 33 H 6.728630 3.344515 4.855338 4.247142 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001380 6.793492 37 H 4.426876 8.677930 11.294891 6.499529 7.203635 38 H 6.776609 10.749757 12.580013 7.892974 8.702681 39 H 7.115645 9.692804 9.657530 5.724741 7.417898 40 H 4.911216 7.321505 7.914548 3.567115 5.593929 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368714 2.559799 4.514153 5.767061 5.364679 44 H 4.108319 2.313098 6.128543 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717478 2.046571 46 H 4.221828 4.646544 5.538139 2.604293 5.144469 47 H 3.518548 4.379209 6.626847 3.933374 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429570 6.390480 0.000000 9 N 9.083006 11.161443 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849451 0.000000 11 C 2.203381 1.322076 5.622081 11.240217 2.086644 12 C 2.430592 3.595027 3.343742 9.959103 3.466848 13 C 3.268313 4.342519 2.936185 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711091 6.398082 1.304306 8.879927 5.968643 17 C 5.997133 8.001863 2.305017 7.760174 7.317596 18 C 5.207978 7.321510 1.376174 6.856096 6.512290 19 C 8.153581 10.291410 6.471179 1.163359 9.006873 20 C 5.575664 7.805378 2.454857 5.389448 6.798391 21 C 6.462748 8.719623 3.724415 4.831541 7.648985 22 C 7.175656 9.430187 4.867731 3.509057 8.251526 23 C 7.107235 9.311198 5.075045 2.592278 8.082031 24 C 6.308683 8.458283 4.238823 3.509268 7.277827 25 C 5.492521 7.666668 2.858267 4.832168 6.595776 26 C 3.956541 4.229989 4.394267 11.252934 4.540621 27 C 4.285106 4.257644 5.156892 11.401963 4.591684 28 C 5.349026 4.780782 6.511809 12.710871 5.401307 29 C 6.049648 5.253084 7.185871 13.809298 6.093155 30 C 5.821940 5.226270 6.663021 13.695086 6.053959 31 C 4.845276 4.734396 5.331328 12.482713 5.328045 32 H 2.100639 2.150681 6.335894 9.550240 1.081672 33 H 3.230915 2.150446 6.104119 12.182882 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359047 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861116 8.893529 3.349020 7.722134 8.170930 37 H 6.824868 9.042649 4.066021 5.637492 8.040836 38 H 7.996015 10.236478 5.828109 3.490161 9.043057 39 H 6.581206 8.608189 4.881061 3.490927 7.422739 40 H 5.110931 7.163568 2.511484 5.648211 6.181691 41 H 4.071569 4.329650 4.902118 10.586251 4.387289 42 H 6.986737 5.958525 8.262182 14.807142 6.900476 43 H 6.627071 5.915894 7.425731 14.613902 6.837942 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591408 6.853676 2.959015 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028823 6.809968 4.157436 11.270755 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732669 4.781259 3.914684 4.691802 18 C 6.620000 4.331809 4.226515 3.661933 4.345186 19 C 10.281979 8.883463 8.850535 8.888887 9.227830 20 C 7.321846 5.299509 5.225500 4.916065 5.463557 21 C 8.296082 6.323469 6.462055 6.129625 6.763635 22 C 9.167532 7.399503 7.522739 7.323847 7.871839 23 C 9.170476 7.597957 7.554992 7.514544 7.902723 24 C 8.299165 6.772813 6.532827 6.569519 6.830933 25 C 7.332742 5.582680 5.284206 5.209738 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493849 5.048854 4.347037 5.135730 5.138071 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365930 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535399 6.468710 6.753632 6.299215 7.052406 38 H 9.998901 8.254146 8.482644 8.257798 8.857621 39 H 8.556023 7.242463 6.880325 7.045017 7.164375 40 H 6.799352 5.117474 4.578738 4.582175 4.735845 41 H 3.864710 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109390 43 H 4.862909 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713077 32 H 6.759463 7.928158 7.032788 8.803399 7.107631 33 H 5.676760 7.563838 7.156548 11.194093 8.009230 34 H 2.412188 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826088 44 H 3.359002 5.079783 4.953022 9.799768 6.063347 45 H 2.559325 3.872746 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517690 5.050027 47 H 2.702896 4.532621 4.420899 9.432839 5.596719 48 H 3.435155 5.726815 5.396809 10.189073 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057028 6.988824 28 C 10.013041 10.904589 10.627080 9.395071 8.353976 29 C 10.780092 11.772779 11.621965 10.443723 9.319230 30 C 10.267465 11.363527 11.376712 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823895 32 H 7.867469 8.299730 8.023358 7.273106 6.785122 33 H 9.013161 9.971215 10.031251 9.140870 8.092031 34 H 5.029538 5.920318 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951193 8.567423 7.305159 6.340685 42 H 11.858651 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152336 12.248318 11.207787 9.956580 44 H 7.008912 8.164291 8.484999 7.726827 6.498055 45 H 5.334541 6.432043 6.740162 6.042629 4.862020 46 H 6.414540 7.393460 7.255446 6.089000 4.861686 47 H 6.811012 7.960329 8.092218 7.109950 5.798133 48 H 7.817979 8.910327 8.888745 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411273 6.186161 6.971280 7.045963 33 H 3.029878 3.510032 3.877422 3.859451 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272332 9.073236 10.446634 11.099618 10.462031 38 H 9.975151 10.539345 11.924631 12.764108 12.310563 39 H 8.075046 8.096454 9.378547 10.519670 10.509923 40 H 5.840155 6.067108 7.410091 8.421882 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986965 4.937419 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829450 8.733361 8.487916 5.171036 5.219397 37 H 9.082588 8.327741 9.187040 5.558406 6.815498 38 H 10.966887 9.048673 10.807336 6.942572 8.936775 39 H 9.374137 7.326245 9.422372 4.961475 8.060637 40 H 7.073684 6.437660 7.516829 2.702917 5.604246 41 H 3.371253 5.057035 4.095689 3.176298 4.531469 42 H 3.392062 7.728210 4.621485 6.934235 6.071577 43 H 2.137780 7.850324 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055814 46 H 4.260037 7.310677 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991252 7.242776 5.377113 42 H 11.087191 12.184140 13.834688 11.494193 9.442578 43 H 9.715104 11.114766 13.068675 11.478333 9.188118 44 H 5.965664 7.011487 8.965229 8.253492 6.074762 45 H 4.771480 5.428511 7.244077 6.627497 4.575423 46 H 5.813911 6.860715 8.424548 6.308437 3.967555 47 H 5.432655 7.011763 8.900363 7.515215 5.116885 48 H 6.732059 8.111574 9.907312 8.017852 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573760757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029688035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1104 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2769 367. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000192 -0.000003038 -0.000001851 2 9 -0.000000486 -0.000001617 -0.000000954 3 9 0.000002152 0.000002610 0.000001267 4 8 0.000000638 0.000000782 0.000000269 5 7 -0.000002161 0.000000772 0.000000745 6 7 -0.000002084 0.000001343 0.000001282 7 7 -0.000002828 0.000002049 0.000001817 8 7 0.000000409 -0.000000889 -0.000000646 9 7 0.000000102 0.000002014 0.000001216 10 6 -0.000002740 0.000002404 0.000002013 11 6 -0.000002374 0.000001189 0.000001205 12 6 -0.000001461 -0.000000467 -0.000000019 13 6 0.000000198 -0.000000131 -0.000000147 14 6 0.000000741 -0.000001329 -0.000000940 15 6 0.000002302 -0.000001095 -0.000001076 16 6 0.000000328 -0.000001656 -0.000001135 17 6 -0.000000417 -0.000002505 -0.000001607 18 6 0.000000014 -0.000001393 -0.000000822 19 6 0.000000192 0.000001398 0.000000946 20 6 0.000000035 -0.000000664 -0.000000381 21 6 -0.000000715 -0.000001007 -0.000000599 22 6 -0.000000588 -0.000000395 -0.000000132 23 6 0.000000009 0.000000745 0.000000474 24 6 0.000000789 0.000001111 0.000000546 25 6 0.000000779 0.000000396 0.000000119 26 6 0.000000481 0.000000183 0.000000059 27 6 0.000001254 0.000001239 0.000000529 28 6 0.000001359 0.000001580 0.000000824 29 6 0.000001143 0.000000843 0.000000318 30 6 0.000000508 -0.000000253 -0.000000256 31 6 0.000000068 -0.000000514 -0.000000354 32 1 -0.000003012 0.000003065 0.000002454 33 1 -0.000002308 0.000000689 0.000000849 34 1 0.000000590 0.000000388 0.000000284 35 1 0.000000332 -0.000001983 -0.000001334 36 1 -0.000000651 -0.000003142 -0.000001868 37 1 -0.000001291 -0.000001853 -0.000000965 38 1 -0.000001222 -0.000000649 -0.000000200 39 1 0.000001380 0.000001936 0.000001002 40 1 0.000001322 0.000000719 0.000000207 41 1 0.000001449 0.000001833 0.000000919 42 1 0.000001353 0.000001117 0.000000493 43 1 0.000000139 -0.000000840 -0.000000553 44 1 -0.000001855 -0.000001018 -0.000000377 45 1 -0.000001713 -0.000000589 -0.000000063 46 1 0.000002715 -0.000000444 -0.000000757 47 1 0.000002722 -0.000001958 -0.000001718 48 1 0.000002599 -0.000000974 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000028 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -2.36D-11 DEPred=-5.41D-12 R= 4.37D+00 Trust test= 4.37D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.35178828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.695940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824169 3 9 0 2.464224 9.475800 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923567 7 7 0 2.699882 12.491259 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263593 11.912351 10 6 0 3.051020 11.701031 5.500383 11 6 0 1.453051 12.115841 4.224252 12 6 0 -0.144420 10.404215 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296837 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089879 6.417067 10.052484 22 6 0 0.857220 5.852483 10.892013 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251689 5.350570 8.964498 25 6 0 1.295005 5.914465 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203944 9.323246 2.033710 28 6 0 1.350987 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737378 5.970429 33 1 0 0.791162 12.502618 3.462582 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104586 8.979827 37 1 0 -0.985646 6.851677 10.484773 38 1 0 0.697447 5.832027 11.965097 39 1 0 3.163574 4.934074 8.548900 40 1 0 1.454369 5.936693 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425439 44 1 0 -0.975085 11.056994 4.874438 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651314 47 1 0 -2.273879 6.495022 3.601593 48 1 0 -1.346511 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414365 3.857453 5.491192 2.828178 0.000000 6 N 5.918664 5.158677 6.044080 3.047587 1.349151 7 N 7.604251 5.267277 5.338011 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074953 10 C 7.199031 5.799409 5.911987 3.990906 2.080843 11 C 6.558809 3.964821 5.037615 3.754219 1.344717 12 C 4.052408 3.005696 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744834 3.802890 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302495 9.520255 4.940032 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667909 10.762679 5.995796 6.960612 22 C 6.075047 9.888373 11.539435 6.874200 7.863138 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249894 9.820766 5.529115 7.077628 25 C 4.973003 7.936145 8.906643 4.399955 6.066399 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994056 6.873603 6.522680 4.708324 3.122848 33 H 6.728615 3.344502 4.855360 4.247162 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793491 37 H 4.426877 8.677922 11.294882 6.499520 7.203623 38 H 6.776610 10.749751 12.580003 7.892966 8.702677 39 H 7.115644 9.692811 9.657538 5.724749 7.417929 40 H 4.911214 7.321512 7.914559 3.567128 5.593962 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108307 2.313099 6.128542 3.364951 2.072361 45 H 3.472941 3.844877 6.735544 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144471 47 H 3.518554 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083027 11.161475 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849484 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711098 6.398087 1.304306 8.879927 5.968651 17 C 5.997145 8.001867 2.305017 7.760174 7.317607 18 C 5.207992 7.321521 1.376173 6.856095 6.512306 19 C 8.153602 10.291440 6.471179 1.163359 9.006905 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462756 8.719630 3.724413 4.831541 7.648996 22 C 7.175667 9.430199 4.867730 3.509057 8.251542 23 C 7.107255 9.311226 5.075044 2.592278 8.082061 24 C 6.308714 8.458324 4.238823 3.509268 7.277869 25 C 5.492551 7.666705 2.858268 4.832167 6.595815 26 C 3.956526 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257636 5.156893 11.401961 4.591663 28 C 5.348999 4.780766 6.511810 12.710868 5.401278 29 C 6.049624 5.253062 7.185872 13.809296 6.093126 30 C 5.821921 5.226249 6.663021 13.695084 6.053935 31 C 4.845263 4.734380 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550281 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924845 6.118859 36 H 6.861127 8.893531 3.349020 7.722133 8.170941 37 H 6.824867 9.042642 4.066019 5.637492 8.040837 38 H 7.996020 10.236483 5.828108 3.490162 9.043066 39 H 6.581243 8.608242 4.881062 3.490926 7.422791 40 H 5.110970 7.163616 2.511485 5.648211 6.181740 41 H 4.071544 4.329648 4.902119 10.586247 4.387270 42 H 6.986710 5.958500 8.262183 14.807140 6.900443 43 H 6.627054 5.915870 7.425732 14.613902 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134521 3.762867 46 H 5.591405 6.853682 2.959013 9.579965 6.576259 47 H 6.617915 7.836974 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732664 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225500 4.916065 5.463556 21 C 8.296080 6.323460 6.462049 6.129623 6.763635 22 C 9.167536 7.399497 7.522734 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299196 6.772822 6.532831 6.569519 6.830927 25 C 7.332770 5.582690 5.284211 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685942 5.840074 4.953262 5.697629 37 H 8.535385 6.468695 6.753622 6.299212 7.052409 38 H 9.998897 8.254135 8.482637 8.257795 8.857622 39 H 8.556065 7.242478 6.880333 7.045018 7.164368 40 H 6.799392 5.117491 4.578749 4.582176 4.735837 41 H 3.864719 3.802704 2.723001 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715527 10.201820 6.704984 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044799 31 C 4.514052 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928174 7.032809 8.803439 7.107659 33 H 5.676759 7.563829 7.156549 11.194110 8.009237 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824475 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567394 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079773 4.953016 9.799768 6.063343 45 H 2.559328 3.872744 3.486411 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517685 5.050025 47 H 2.702897 4.532626 4.420900 9.432835 5.596718 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999525 8.949004 7.849216 6.649387 27 C 8.626738 9.520292 9.268235 8.057031 6.988829 28 C 10.013035 10.904583 10.627078 9.395074 8.353980 29 C 10.780086 11.772774 11.621963 10.443727 9.319234 30 C 10.267460 11.363522 11.376711 10.291145 9.073513 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867488 8.299754 8.023396 7.273155 6.785166 33 H 9.013155 9.971214 10.031266 9.140897 8.092056 34 H 5.029533 5.920313 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305163 6.340690 42 H 11.858646 12.838867 12.658544 11.460491 10.359560 43 H 11.003389 12.152332 12.248317 11.207790 9.956584 44 H 7.008900 8.164282 8.484998 7.726833 6.498060 45 H 5.334532 6.432035 6.740162 6.042637 4.862029 46 H 6.414540 7.393459 7.255442 6.088993 4.861680 47 H 6.811015 7.960331 8.092215 7.109943 5.798126 48 H 7.817978 8.910326 8.888741 7.764262 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411245 6.186124 6.971244 7.045935 33 H 3.029890 3.510053 3.877440 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199671 37 H 8.272322 9.073227 10.446624 11.099608 10.462021 38 H 9.975143 10.539336 11.924622 12.764100 12.310555 39 H 8.075053 8.096461 9.378554 10.519677 10.509930 40 H 5.840165 6.067118 7.410101 8.421891 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207652 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733378 8.487904 5.171035 5.219397 37 H 9.082579 8.327748 9.187021 5.558398 6.815495 38 H 10.966880 9.048690 10.807327 6.942565 8.936773 39 H 9.374144 7.326304 9.422411 4.961481 8.060638 40 H 7.073692 6.437712 7.516866 2.702929 5.604247 41 H 3.371253 5.057009 4.095714 3.176298 4.531471 42 H 3.392062 7.728170 4.621491 6.934235 6.071579 43 H 2.137780 7.850296 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055819 46 H 4.260038 7.310675 6.159208 2.615240 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621637 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731757 9.991242 7.242784 5.377125 42 H 11.087191 12.184131 13.834679 11.494201 9.442587 43 H 9.715103 11.114757 13.068668 11.478339 9.188125 44 H 5.965653 7.011467 8.965216 8.253504 6.074775 45 H 4.771476 5.428494 7.244065 6.627510 4.575440 46 H 5.813914 6.860717 8.424548 6.308428 3.967544 47 H 5.432661 7.011770 8.900368 7.515204 5.116872 48 H 6.732062 8.111575 9.907311 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067820 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845063 48 H 3.563137 5.188304 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574273828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030200866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2269 197. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000241 -0.000002998 -0.000001910 2 9 -0.000000529 -0.000001596 -0.000000910 3 9 0.000002068 0.000002615 0.000001316 4 8 0.000000602 0.000000722 0.000000446 5 7 -0.000001927 0.000000610 0.000000826 6 7 -0.000002397 0.000001534 0.000001331 7 7 -0.000002845 0.000002261 0.000001896 8 7 0.000000465 -0.000000892 -0.000000597 9 7 0.000000134 0.000002010 0.000001250 10 6 -0.000002708 0.000002197 0.000001889 11 6 -0.000002390 0.000001100 0.000001082 12 6 -0.000001407 -0.000000270 0.000000061 13 6 0.000000098 -0.000000208 -0.000000111 14 6 0.000000764 -0.000001289 -0.000000979 15 6 0.000002300 -0.000001207 -0.000001186 16 6 0.000000403 -0.000001590 -0.000001064 17 6 -0.000000309 -0.000002576 -0.000001500 18 6 0.000000041 -0.000001370 -0.000000959 19 6 0.000000207 0.000001354 0.000000975 20 6 0.000000023 -0.000000667 -0.000000456 21 6 -0.000000682 -0.000001061 -0.000000529 22 6 -0.000000820 -0.000000292 -0.000000067 23 6 0.000000097 0.000000730 0.000000376 24 6 0.000000824 0.000001120 0.000000467 25 6 0.000000741 0.000000452 0.000000137 26 6 0.000000508 0.000000163 -0.000000011 27 6 0.000001102 0.000001256 0.000000634 28 6 0.000001571 0.000001545 0.000000662 29 6 0.000001084 0.000000843 0.000000362 30 6 0.000000399 -0.000000224 -0.000000211 31 6 0.000000236 -0.000000587 -0.000000394 32 1 -0.000003001 0.000003061 0.000002483 33 1 -0.000002296 0.000000673 0.000000826 34 1 0.000000520 0.000000512 0.000000114 35 1 0.000000368 -0.000001999 -0.000001324 36 1 -0.000000729 -0.000003131 -0.000001875 37 1 -0.000001288 -0.000001886 -0.000000958 38 1 -0.000001223 -0.000000671 -0.000000186 39 1 0.000001406 0.000001949 0.000000997 40 1 0.000001347 0.000000712 0.000000244 41 1 0.000001459 0.000001834 0.000000907 42 1 0.000001368 0.000001120 0.000000457 43 1 0.000000159 -0.000000835 -0.000000562 44 1 -0.000001823 -0.000001032 -0.000000298 45 1 -0.000001710 -0.000000654 -0.000000129 46 1 0.000002707 -0.000000437 -0.000000750 47 1 0.000002732 -0.000001928 -0.000001703 48 1 0.000002595 -0.000000976 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000029 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 5.00D-12 DEPred=-4.70D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.43919414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.814791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984556 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475790 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095212 6 7 0 2.109124 10.876169 5.923586 7 7 0 2.699902 12.491239 4.453088 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814896 4.263605 11.912354 10 6 0 3.051024 11.701018 5.500405 11 6 0 1.453072 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376699 7.099895 3.447590 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201391 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417054 10.052481 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251701 5.350593 8.964500 25 6 0 1.295015 5.914486 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033704 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737365 5.970464 33 1 0 0.791195 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739529 7.104577 8.979823 37 1 0 -0.985660 6.851650 10.484769 38 1 0 0.697434 5.832005 11.965094 39 1 0 3.163592 4.934111 8.548903 40 1 0 1.454386 5.936724 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885127 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857458 5.491203 2.828173 0.000000 6 N 5.918658 5.158683 6.044110 3.047592 1.349151 7 N 7.604255 5.267290 5.338026 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022893 8.918359 10.074939 10 C 7.199027 5.799419 5.912019 3.990903 2.080843 11 C 6.558818 3.964832 5.037614 3.754204 1.344717 12 C 4.052414 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078204 20 C 3.979944 7.583908 9.423987 4.683237 5.988811 21 C 4.700435 8.667913 10.762686 5.995802 6.960615 22 C 6.075046 9.888377 11.539442 6.874206 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916691 24 C 6.290302 9.249890 9.820763 5.529111 7.077605 25 C 4.973004 7.936140 8.906638 4.399949 6.066376 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994048 6.873614 6.522722 4.708324 3.122847 33 H 6.728630 3.344515 4.855338 4.247142 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677930 11.294892 6.499530 7.203636 38 H 6.776609 10.749757 12.580013 7.892974 8.702682 39 H 7.115645 9.692804 9.657530 5.724740 7.417897 40 H 4.911216 7.321505 7.914548 3.567114 5.593928 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364679 44 H 4.108319 2.313098 6.128543 3.364951 2.072362 45 H 3.472944 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538139 2.604293 5.144469 47 H 3.518547 4.379209 6.626847 3.933374 5.938469 48 H 4.646105 3.475038 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429570 6.390480 0.000000 9 N 9.083006 11.161443 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849451 0.000000 11 C 2.203381 1.322076 5.622081 11.240218 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711091 6.398082 1.304307 8.879927 5.968643 17 C 5.997134 8.001864 2.305017 7.760174 7.317597 18 C 5.207978 7.321510 1.376173 6.856096 6.512290 19 C 8.153581 10.291410 6.471179 1.163359 9.006874 20 C 5.575664 7.805378 2.454857 5.389449 6.798391 21 C 6.462749 8.719624 3.724415 4.831541 7.648986 22 C 7.175657 9.430188 4.867731 3.509057 8.251527 23 C 7.107235 9.311199 5.075045 2.592278 8.082031 24 C 6.308683 8.458283 4.238822 3.509268 7.277827 25 C 5.492520 7.666668 2.858267 4.832168 6.595776 26 C 3.956541 4.229989 4.394267 11.252934 4.540621 27 C 4.285105 4.257644 5.156892 11.401963 4.591684 28 C 5.349026 4.780781 6.511809 12.710872 5.401306 29 C 6.049648 5.253083 7.185871 13.809298 6.093155 30 C 5.821940 5.226270 6.663021 13.695086 6.053958 31 C 4.845276 4.734395 5.331328 12.482713 5.328044 32 H 2.100639 2.150681 6.335895 9.550240 1.081672 33 H 3.230915 2.150446 6.104119 12.182883 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359047 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861117 8.893530 3.349020 7.722134 8.170931 37 H 6.824869 9.042650 4.066021 5.637492 8.040838 38 H 7.996016 10.236480 5.828110 3.490161 9.043058 39 H 6.581205 8.608188 4.881061 3.490927 7.422738 40 H 5.110930 7.163567 2.511483 5.648211 6.181690 41 H 4.071568 4.329650 4.902118 10.586251 4.387289 42 H 6.986736 5.958525 8.262182 14.807143 6.900475 43 H 6.627071 5.915893 7.425731 14.613903 6.837942 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591408 6.853675 2.959016 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544877 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732669 4.781259 3.914684 4.691802 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281979 8.883464 8.850535 8.888888 9.227830 20 C 7.321847 5.299509 5.225500 4.916065 5.463557 21 C 8.296082 6.323469 6.462055 6.129625 6.763635 22 C 9.167533 7.399503 7.522740 7.323847 7.871839 23 C 9.170477 7.597957 7.554992 7.514545 7.902723 24 C 8.299165 6.772813 6.532827 6.569519 6.830933 25 C 7.332741 5.582680 5.284206 5.209737 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185643 4.691623 3.804264 4.784176 4.697604 29 C 4.493849 5.048854 4.347037 5.135730 5.138071 30 C 4.199805 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821443 34 H 4.365930 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535400 6.468711 6.753632 6.299215 7.052406 38 H 9.998902 8.254146 8.482645 8.257798 8.857621 39 H 8.556023 7.242462 6.880325 7.045017 7.164375 40 H 6.799351 5.117473 4.578738 4.582175 4.735845 41 H 3.864709 3.802707 2.723001 3.875157 3.838152 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862908 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713077 32 H 6.759463 7.928159 7.032789 8.803400 7.107632 33 H 5.676760 7.563839 7.156548 11.194093 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359002 5.079783 4.953022 9.799768 6.063347 45 H 2.559325 3.872747 3.486412 8.044743 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050027 47 H 2.702896 4.532621 4.420899 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057028 6.988824 28 C 10.013041 10.904589 10.627080 9.395070 8.353975 29 C 10.780092 11.772779 11.621965 10.443723 9.319230 30 C 10.267465 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034650 10.110673 9.076478 7.823895 32 H 7.867470 8.299732 8.023359 7.273106 6.785122 33 H 9.013162 9.971215 10.031251 9.140870 8.092031 34 H 5.029539 5.920318 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567424 7.305159 6.340685 42 H 11.858651 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008912 8.164291 8.484999 7.726827 6.498054 45 H 5.334541 6.432043 6.740162 6.042629 4.862020 46 H 6.414540 7.393460 7.255446 6.089000 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798133 48 H 7.817979 8.910327 8.888745 7.764268 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411273 6.186160 6.971280 7.045963 33 H 3.029878 3.510032 3.877422 3.859451 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975151 10.539346 11.924631 12.764108 12.310563 39 H 8.075045 8.096453 9.378547 10.519669 10.509922 40 H 5.840155 6.067107 7.410090 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986965 4.937419 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829450 8.733363 8.487917 5.171036 5.219397 37 H 9.082588 8.327742 9.187041 5.558406 6.815498 38 H 10.966887 9.048675 10.807337 6.942572 8.936775 39 H 9.374136 7.326244 9.422371 4.961475 8.060637 40 H 7.073683 6.437659 7.516828 2.702916 5.604246 41 H 3.371253 5.057035 4.095689 3.176298 4.531469 42 H 3.392062 7.728210 4.621484 6.934235 6.071577 43 H 2.137780 7.850323 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613897 3.792837 2.552914 3.055814 46 H 4.260037 7.310677 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242776 5.377113 42 H 11.087191 12.184141 13.834688 11.494193 9.442577 43 H 9.715104 11.114766 13.068675 11.478332 9.188117 44 H 5.965664 7.011487 8.965230 8.253492 6.074761 45 H 4.771480 5.428512 7.244077 6.627497 4.575422 46 H 5.813911 6.860715 8.424548 6.308437 3.967555 47 H 5.432654 7.011762 8.900363 7.515216 5.116886 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916954 6.925602 6.014276 4.911072 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573549070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029476342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3532 3320. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 856. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000189 -0.000003038 -0.000001849 2 9 -0.000000489 -0.000001615 -0.000000954 3 9 0.000002151 0.000002610 0.000001268 4 8 0.000000639 0.000000779 0.000000275 5 7 -0.000002169 0.000000752 0.000000766 6 7 -0.000002099 0.000001350 0.000001274 7 7 -0.000002806 0.000002055 0.000001839 8 7 0.000000409 -0.000000884 -0.000000663 9 7 0.000000110 0.000002009 0.000001223 10 6 -0.000002741 0.000002410 0.000001992 11 6 -0.000002372 0.000001179 0.000001201 12 6 -0.000001452 -0.000000454 -0.000000016 13 6 0.000000186 -0.000000129 -0.000000147 14 6 0.000000746 -0.000001325 -0.000000942 15 6 0.000002300 -0.000001101 -0.000001081 16 6 0.000000334 -0.000001656 -0.000001135 17 6 -0.000000420 -0.000002507 -0.000001600 18 6 0.000000006 -0.000001389 -0.000000823 19 6 0.000000117 0.000001442 0.000000882 20 6 0.000000041 -0.000000668 -0.000000381 21 6 -0.000000699 -0.000001017 -0.000000587 22 6 -0.000000544 -0.000000416 -0.000000144 23 6 0.000000020 0.000000740 0.000000471 24 6 0.000000791 0.000001104 0.000000609 25 6 0.000000787 0.000000394 0.000000134 26 6 0.000000486 0.000000180 0.000000054 27 6 0.000001243 0.000001239 0.000000538 28 6 0.000001369 0.000001578 0.000000816 29 6 0.000001140 0.000000844 0.000000319 30 6 0.000000499 -0.000000251 -0.000000251 31 6 0.000000078 -0.000000519 -0.000000358 32 1 -0.000003015 0.000003062 0.000002456 33 1 -0.000002316 0.000000694 0.000000840 34 1 0.000000586 0.000000392 0.000000277 35 1 0.000000335 -0.000001986 -0.000001332 36 1 -0.000000657 -0.000003141 -0.000001868 37 1 -0.000001295 -0.000001852 -0.000000962 38 1 -0.000001221 -0.000000648 -0.000000210 39 1 0.000001371 0.000001940 0.000001004 40 1 0.000001324 0.000000717 0.000000202 41 1 0.000001450 0.000001834 0.000000918 42 1 0.000001354 0.000001118 0.000000490 43 1 0.000000140 -0.000000840 -0.000000554 44 1 -0.000001850 -0.000001019 -0.000000371 45 1 -0.000001712 -0.000000592 -0.000000068 46 1 0.000002715 -0.000000443 -0.000000756 47 1 0.000002723 -0.000001957 -0.000001717 48 1 0.000002599 -0.000000974 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000027 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -2.18D-11 DEPred=-4.81D-12 R= 4.53D+00 Trust test= 4.53D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.26683326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 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0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.403704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464223 9.475800 0.054685 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082882 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923567 7 7 0 2.699883 12.491258 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263593 11.912351 10 6 0 3.051020 11.701030 5.500383 11 6 0 1.453052 12.115840 4.224252 12 6 0 -0.144420 10.404215 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201391 7.296837 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089880 6.417066 10.052484 22 6 0 0.857220 5.852482 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251690 5.350571 8.964498 25 6 0 1.295006 5.914467 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203944 9.323246 2.033709 28 6 0 1.350987 9.800104 0.739062 29 6 0 0.394717 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737377 5.970430 33 1 0 0.791163 12.502617 3.462582 34 1 0 0.849608 7.941602 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104585 8.979827 37 1 0 -0.985647 6.851675 10.484773 38 1 0 0.697446 5.832025 11.965097 39 1 0 3.163575 4.934076 8.548900 40 1 0 1.454370 5.936695 7.061480 41 1 0 1.972796 8.705783 2.481431 42 1 0 0.543996 10.955179 -0.885121 43 1 0 -1.529216 11.547650 0.425439 44 1 0 -0.975085 11.056995 4.874438 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495023 3.601593 48 1 0 -1.346511 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414366 3.857453 5.491193 2.828178 0.000000 6 N 5.918664 5.158677 6.044081 3.047587 1.349151 7 N 7.604252 5.267277 5.338011 4.417409 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074952 10 C 7.199031 5.799409 5.911988 3.990906 2.080843 11 C 6.558810 3.964821 5.037615 3.754218 1.344717 12 C 4.052409 3.005696 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744833 3.802890 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302495 9.520255 4.940033 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078216 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667909 10.762679 5.995797 6.960613 22 C 6.075047 9.888373 11.539435 6.874201 7.863138 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249894 9.820766 5.529115 7.077627 25 C 4.973003 7.936145 8.906642 4.399955 6.066398 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572526 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994056 6.873603 6.522681 4.708324 3.122848 33 H 6.728616 3.344503 4.855359 4.247162 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793492 37 H 4.426877 8.677922 11.294882 6.499520 7.203624 38 H 6.776610 10.749752 12.580004 7.892967 8.702677 39 H 7.115644 9.692811 9.657537 5.724749 7.417927 40 H 4.911214 7.321512 7.914558 3.567127 5.593960 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368714 2.559799 4.514153 5.767060 5.364669 44 H 4.108308 2.313099 6.128542 3.364951 2.072361 45 H 3.472942 3.844877 6.735545 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144471 47 H 3.518553 4.379206 6.626854 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390493 0.000000 9 N 9.083026 11.161474 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849482 0.000000 11 C 2.203381 1.322076 5.622090 11.240238 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268308 4.342521 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711098 6.398087 1.304306 8.879927 5.968650 17 C 5.997145 8.001867 2.305017 7.760174 7.317607 18 C 5.207992 7.321521 1.376173 6.856096 6.512306 19 C 8.153601 10.291439 6.471179 1.163359 9.006904 20 C 5.575681 7.805395 2.454857 5.389448 6.798412 21 C 6.462756 8.719630 3.724413 4.831542 7.648996 22 C 7.175666 9.430199 4.867730 3.509057 8.251542 23 C 7.107254 9.311225 5.075044 2.592278 8.082059 24 C 6.308712 8.458322 4.238823 3.509268 7.277867 25 C 5.492549 7.666703 2.858268 4.832168 6.595813 26 C 3.956526 4.229982 4.394268 11.252932 4.540608 27 C 4.285083 4.257636 5.156893 11.401961 4.591663 28 C 5.349000 4.780766 6.511810 12.710868 5.401279 29 C 6.049624 5.253063 7.185872 13.809296 6.093127 30 C 5.821922 5.226249 6.663021 13.695084 6.053936 31 C 4.845263 4.734381 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335911 9.550279 1.081672 33 H 3.230915 2.150446 6.104126 12.182900 3.146765 34 H 3.244096 4.993190 1.871396 8.084035 4.359056 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861127 8.893531 3.349020 7.722133 8.170941 37 H 6.824867 9.042643 4.066019 5.637492 8.040837 38 H 7.996021 10.236483 5.828108 3.490162 9.043066 39 H 6.581241 8.608239 4.881062 3.490926 7.422788 40 H 5.110967 7.163614 2.511485 5.648211 6.181737 41 H 4.071545 4.329648 4.902119 10.586248 4.387271 42 H 6.986711 5.958501 8.262183 14.807140 6.900444 43 H 6.627055 5.915871 7.425732 14.613902 6.837920 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134521 3.762867 46 H 5.591405 6.853682 2.959013 9.579966 6.576259 47 H 6.617915 7.836974 3.472763 10.541400 7.685211 48 H 6.028816 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811231 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732664 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281998 8.883465 8.850534 8.888886 9.227827 20 C 7.321857 5.299508 5.225500 4.916065 5.463556 21 C 8.296081 6.323461 6.462049 6.129623 6.763635 22 C 9.167536 7.399497 7.522735 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299194 6.772821 6.532831 6.569519 6.830928 25 C 7.332769 5.582689 5.284211 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697608 29 C 4.493841 5.048851 4.347037 5.135732 5.138075 30 C 4.199794 4.366737 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365945 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685942 5.840074 4.953262 5.697628 37 H 8.535386 6.468696 6.753623 6.299212 7.052408 38 H 9.998898 8.254136 8.482637 8.257795 8.857622 39 H 8.556063 7.242477 6.880332 7.045018 7.164368 40 H 6.799390 5.117490 4.578748 4.582176 4.735837 41 H 3.864718 3.802704 2.723000 3.875160 3.838157 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862894 5.049457 4.694525 5.099561 5.379518 44 H 2.727590 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988895 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715528 10.201820 6.704984 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692783 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201986 7.933821 12.641437 9.044799 31 C 4.514053 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928174 7.032808 8.803438 7.107658 33 H 5.676759 7.563830 7.156549 11.194109 8.009237 34 H 2.412190 4.131127 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824475 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567394 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079773 4.953016 9.799768 6.063343 45 H 2.559328 3.872744 3.486411 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532625 4.420900 9.432836 5.596719 48 H 3.435155 5.726816 5.396808 10.189070 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999526 8.949004 7.849216 6.649386 27 C 8.626738 9.520292 9.268235 8.057031 6.988829 28 C 10.013035 10.904583 10.627078 9.395073 8.353980 29 C 10.780086 11.772774 11.621963 10.443726 9.319234 30 C 10.267460 11.363523 11.376711 10.291145 9.073512 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867487 8.299754 8.023394 7.273152 6.785164 33 H 9.013156 9.971214 10.031265 9.140896 8.092055 34 H 5.029533 5.920313 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261549 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305162 6.340690 42 H 11.858646 12.838868 12.658544 11.460491 10.359559 43 H 11.003389 12.152332 12.248317 11.207790 9.956584 44 H 7.008901 8.164282 8.484998 7.726832 6.498060 45 H 5.334532 6.432036 6.740162 6.042636 4.862029 46 H 6.414540 7.393459 7.255442 6.088994 4.861680 47 H 6.811015 7.960331 8.092215 7.109944 5.798126 48 H 7.817978 8.910326 8.888742 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411246 6.186125 6.971245 7.045936 33 H 3.029890 3.510052 3.877440 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199672 37 H 8.272322 9.073227 10.446625 11.099609 10.462022 38 H 9.975144 10.539337 11.924622 12.764100 12.310556 39 H 8.075052 8.096461 9.378554 10.519676 10.509929 40 H 5.840164 6.067118 7.410100 8.421890 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491126 5.257613 47 H 4.009170 4.748933 5.679551 6.002379 5.433433 48 H 2.665080 3.207652 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937435 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829449 8.733378 8.487904 5.171036 5.219397 37 H 9.082579 8.327748 9.187022 5.558398 6.815495 38 H 10.966880 9.048690 10.807328 6.942565 8.936773 39 H 9.374143 7.326301 9.422409 4.961481 8.060638 40 H 7.073692 6.437709 7.516864 2.702928 5.604247 41 H 3.371253 5.057010 4.095713 3.176298 4.531471 42 H 3.392062 7.728171 4.621491 6.934235 6.071579 43 H 2.137780 7.850297 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055818 46 H 4.260038 7.310675 6.159207 2.615241 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621637 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731758 9.991243 7.242784 5.377124 42 H 11.087191 12.184131 13.834680 11.494200 9.442586 43 H 9.715103 11.114758 13.068668 11.478339 9.188125 44 H 5.965654 7.011468 8.965217 8.253503 6.074774 45 H 4.771477 5.428495 7.244066 6.627509 4.575439 46 H 5.813914 6.860717 8.424548 6.308429 3.967545 47 H 5.432660 7.011770 8.900368 7.515205 5.116873 48 H 6.732061 8.111575 9.907311 8.017846 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925606 6.014276 4.911068 4.845063 48 H 3.563137 5.188303 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574170089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030097136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1394 610. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 -0.000002995 -0.000001914 2 9 -0.000000525 -0.000001597 -0.000000911 3 9 0.000002072 0.000002614 0.000001313 4 8 0.000000600 0.000000722 0.000000450 5 7 -0.000001904 0.000000609 0.000000840 6 7 -0.000002419 0.000001541 0.000001309 7 7 -0.000002824 0.000002272 0.000001888 8 7 0.000000456 -0.000000880 -0.000000624 9 7 0.000000184 0.000001980 0.000001293 10 6 -0.000002707 0.000002189 0.000001903 11 6 -0.000002428 0.000001082 0.000001089 12 6 -0.000001396 -0.000000262 0.000000060 13 6 0.000000090 -0.000000205 -0.000000118 14 6 0.000000764 -0.000001288 -0.000000973 15 6 0.000002299 -0.000001206 -0.000001185 16 6 0.000000412 -0.000001599 -0.000001058 17 6 -0.000000326 -0.000002572 -0.000001499 18 6 0.000000040 -0.000001368 -0.000000963 19 6 -0.000000035 0.000001497 0.000000765 20 6 0.000000027 -0.000000666 -0.000000465 21 6 -0.000000674 -0.000001071 -0.000000471 22 6 -0.000000682 -0.000000356 -0.000000113 23 6 0.000000187 0.000000678 0.000000452 24 6 0.000000811 0.000001109 0.000000625 25 6 0.000000791 0.000000428 0.000000135 26 6 0.000000511 0.000000162 -0.000000015 27 6 0.000001094 0.000001258 0.000000641 28 6 0.000001569 0.000001543 0.000000668 29 6 0.000001086 0.000000845 0.000000357 30 6 0.000000394 -0.000000223 -0.000000206 31 6 0.000000239 -0.000000593 -0.000000389 32 1 -0.000002997 0.000003062 0.000002483 33 1 -0.000002293 0.000000677 0.000000826 34 1 0.000000524 0.000000512 0.000000113 35 1 0.000000370 -0.000002001 -0.000001324 36 1 -0.000000733 -0.000003133 -0.000001867 37 1 -0.000001302 -0.000001877 -0.000000962 38 1 -0.000001239 -0.000000659 -0.000000215 39 1 0.000001376 0.000001964 0.000000986 40 1 0.000001339 0.000000716 0.000000231 41 1 0.000001459 0.000001835 0.000000904 42 1 0.000001369 0.000001121 0.000000456 43 1 0.000000158 -0.000000835 -0.000000564 44 1 -0.000001822 -0.000001035 -0.000000297 45 1 -0.000001710 -0.000000653 -0.000000133 46 1 0.000002706 -0.000000436 -0.000000750 47 1 0.000002733 -0.000001929 -0.000001704 48 1 0.000002595 -0.000000977 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000028 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 6.82D-11 DEPred=-4.40D-12 R=-1.55D+01 Trust test=-1.55D+01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.29645771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10987 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 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-3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.332244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984556 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475790 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095212 6 7 0 2.109124 10.876169 5.923586 7 7 0 2.699902 12.491239 4.453088 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814896 4.263606 11.912353 10 6 0 3.051024 11.701018 5.500405 11 6 0 1.453072 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099895 3.447590 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735902 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417054 10.052481 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251701 5.350593 8.964500 25 6 0 1.295015 5.914486 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128557 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737364 5.970463 33 1 0 0.791195 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739529 7.104577 8.979823 37 1 0 -0.985660 6.851650 10.484769 38 1 0 0.697434 5.832005 11.965094 39 1 0 3.163593 4.934111 8.548903 40 1 0 1.454386 5.936724 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885127 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495027 3.601593 48 1 0 -1.346516 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857458 5.491203 2.828173 0.000000 6 N 5.918658 5.158683 6.044109 3.047591 1.349151 7 N 7.604255 5.267290 5.338025 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619545 13.022893 8.918358 10.074939 10 C 7.199028 5.799419 5.912018 3.990902 2.080843 11 C 6.558818 3.964832 5.037615 3.754204 1.344717 12 C 4.052414 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172740 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078203 20 C 3.979944 7.583908 9.423987 4.683237 5.988811 21 C 4.700435 8.667913 10.762686 5.995802 6.960615 22 C 6.075046 9.888376 11.539441 6.874206 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916690 24 C 6.290302 9.249890 9.820763 5.529111 7.077605 25 C 4.973005 7.936140 8.906638 4.399949 6.066376 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423560 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594081 1.355625 4.073139 3.684588 3.621771 32 H 7.994049 6.873614 6.522721 4.708324 3.122847 33 H 6.728630 3.344515 4.855339 4.247143 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677930 11.294892 6.499530 7.203636 38 H 6.776609 10.749757 12.580013 7.892974 8.702682 39 H 7.115645 9.692804 9.657530 5.724740 7.417897 40 H 4.911216 7.321505 7.914548 3.567114 5.593928 41 H 6.561618 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364679 44 H 4.108320 2.313098 6.128542 3.364951 2.072362 45 H 3.472944 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538139 2.604293 5.144469 47 H 3.518547 4.379209 6.626848 3.933374 5.938469 48 H 4.646105 3.475038 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390480 0.000000 9 N 9.083005 11.161443 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849450 0.000000 11 C 2.203381 1.322076 5.622081 11.240217 2.086644 12 C 2.430592 3.595027 3.343742 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711091 6.398082 1.304306 8.879927 5.968643 17 C 5.997135 8.001864 2.305017 7.760174 7.317597 18 C 5.207978 7.321510 1.376173 6.856096 6.512290 19 C 8.153580 10.291409 6.471179 1.163359 9.006873 20 C 5.575664 7.805378 2.454857 5.389448 6.798391 21 C 6.462749 8.719624 3.724415 4.831541 7.648986 22 C 7.175656 9.430188 4.867731 3.509057 8.251526 23 C 7.107234 9.311198 5.075045 2.592278 8.082031 24 C 6.308682 8.458283 4.238822 3.509268 7.277826 25 C 5.492520 7.666667 2.858267 4.832168 6.595776 26 C 3.956540 4.229989 4.394267 11.252934 4.540621 27 C 4.285105 4.257643 5.156892 11.401963 4.591684 28 C 5.349025 4.780781 6.511809 12.710871 5.401306 29 C 6.049648 5.253083 7.185871 13.809298 6.093154 30 C 5.821940 5.226270 6.663021 13.695085 6.053958 31 C 4.845276 4.734395 5.331327 12.482713 5.328044 32 H 2.100639 2.150681 6.335894 9.550239 1.081672 33 H 3.230915 2.150446 6.104119 12.182882 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359046 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861117 8.893530 3.349020 7.722134 8.170931 37 H 6.824869 9.042650 4.066021 5.637492 8.040838 38 H 7.996016 10.236479 5.828110 3.490161 9.043058 39 H 6.581204 8.608188 4.881061 3.490927 7.422738 40 H 5.110930 7.163567 2.511483 5.648211 6.181690 41 H 4.071568 4.329649 4.902118 10.586251 4.387288 42 H 6.986736 5.958525 8.262182 14.807142 6.900475 43 H 6.627071 5.915894 7.425731 14.613902 6.837942 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134520 3.762864 46 H 5.591408 6.853675 2.959016 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732669 4.781259 3.914684 4.691802 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281979 8.883463 8.850535 8.888887 9.227830 20 C 7.321846 5.299509 5.225500 4.916065 5.463557 21 C 8.296082 6.323469 6.462055 6.129625 6.763635 22 C 9.167532 7.399503 7.522739 7.323847 7.871839 23 C 9.170476 7.597956 7.554992 7.514545 7.902723 24 C 8.299165 6.772812 6.532827 6.569519 6.830933 25 C 7.332741 5.582680 5.284206 5.209738 5.523344 26 C 3.187050 2.502834 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691622 3.804264 4.784177 4.697604 29 C 4.493849 5.048854 4.347037 5.135731 5.138071 30 C 4.199805 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365930 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685948 5.840076 4.953261 5.697625 37 H 8.535400 6.468711 6.753632 6.299215 7.052406 38 H 9.998901 8.254146 8.482644 8.257798 8.857621 39 H 8.556022 7.242462 6.880325 7.045017 7.164375 40 H 6.799351 5.117473 4.578738 4.582175 4.735846 41 H 3.864710 3.802706 2.723001 3.875157 3.838153 42 H 5.317830 6.094004 5.431359 6.189482 6.109390 43 H 4.862908 5.049458 4.694525 5.099560 5.379517 44 H 2.727594 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406287 7.713077 32 H 6.759463 7.928159 7.032788 8.803399 7.107631 33 H 5.676760 7.563839 7.156548 11.194093 8.009230 34 H 2.412189 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359002 5.079784 4.953022 9.799768 6.063347 45 H 2.559325 3.872747 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050028 47 H 2.702896 4.532621 4.420899 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057028 6.988824 28 C 10.013041 10.904589 10.627080 9.395070 8.353975 29 C 10.780092 11.772779 11.621965 10.443723 9.319230 30 C 10.267465 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034650 10.110673 9.076478 7.823895 32 H 7.867470 8.299731 8.023358 7.273105 6.785121 33 H 9.013162 9.971215 10.031251 9.140870 8.092031 34 H 5.029539 5.920318 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383643 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567423 7.305159 6.340685 42 H 11.858651 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152336 12.248318 11.207787 9.956580 44 H 7.008912 8.164291 8.484999 7.726826 6.498054 45 H 5.334541 6.432043 6.740162 6.042629 4.862020 46 H 6.414540 7.393460 7.255447 6.089001 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411272 6.186160 6.971279 7.045963 33 H 3.029879 3.510032 3.877423 3.859452 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975151 10.539345 11.924631 12.764108 12.310563 39 H 8.075045 8.096453 9.378547 10.519669 10.509922 40 H 5.840155 6.067107 7.410090 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986965 4.937419 0.000000 35 H 2.822265 7.099925 4.713167 3.478063 0.000000 36 H 7.829450 8.733363 8.487917 5.171036 5.219397 37 H 9.082588 8.327742 9.187041 5.558406 6.815498 38 H 10.966887 9.048674 10.807336 6.942572 8.936775 39 H 9.374136 7.326243 9.422371 4.961474 8.060637 40 H 7.073683 6.437658 7.516828 2.702916 5.604246 41 H 3.371253 5.057034 4.095689 3.176298 4.531469 42 H 3.392062 7.728209 4.621485 6.934235 6.071577 43 H 2.137780 7.850323 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613897 3.792836 2.552914 3.055814 46 H 4.260037 7.310676 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861946 2.517265 48 H 3.079505 7.764845 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242776 5.377113 42 H 11.087191 12.184141 13.834688 11.494193 9.442577 43 H 9.715104 11.114766 13.068675 11.478332 9.188117 44 H 5.965665 7.011487 8.965230 8.253491 6.074761 45 H 4.771481 5.428512 7.244077 6.627497 4.575422 46 H 5.813911 6.860715 8.424548 6.308438 3.967556 47 H 5.432654 7.011763 8.900363 7.515216 5.116886 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092632 4.758722 4.400693 47 H 4.916954 6.925602 6.014276 4.911072 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573776982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029704256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000009 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000206 -0.000003029 -0.000001848 2 9 -0.000000493 -0.000001616 -0.000000955 3 9 0.000002151 0.000002613 0.000001269 4 8 0.000000635 0.000000772 0.000000286 5 7 -0.000002155 0.000000678 0.000000850 6 7 -0.000002169 0.000001367 0.000001216 7 7 -0.000002717 0.000002061 0.000001902 8 7 0.000000390 -0.000000882 -0.000000657 9 7 0.000000084 0.000002025 0.000001200 10 6 -0.000002728 0.000002452 0.000001933 11 6 -0.000002404 0.000001162 0.000001204 12 6 -0.000001440 -0.000000429 -0.000000015 13 6 0.000000177 -0.000000127 -0.000000152 14 6 0.000000746 -0.000001323 -0.000000943 15 6 0.000002299 -0.000001104 -0.000001085 16 6 0.000000373 -0.000001674 -0.000001118 17 6 -0.000000411 -0.000002512 -0.000001585 18 6 0.000000022 -0.000001386 -0.000000847 19 6 0.000000295 0.000001335 0.000001041 20 6 0.000000037 -0.000000669 -0.000000379 21 6 -0.000000725 -0.000000999 -0.000000617 22 6 -0.000000671 -0.000000353 -0.000000105 23 6 -0.000000007 0.000000755 0.000000431 24 6 0.000000797 0.000001111 0.000000474 25 6 0.000000751 0.000000412 0.000000113 26 6 0.000000487 0.000000175 0.000000052 27 6 0.000001233 0.000001240 0.000000549 28 6 0.000001382 0.000001574 0.000000811 29 6 0.000001133 0.000000850 0.000000318 30 6 0.000000490 -0.000000251 -0.000000242 31 6 0.000000087 -0.000000523 -0.000000365 32 1 -0.000003023 0.000003058 0.000002450 33 1 -0.000002335 0.000000710 0.000000820 34 1 0.000000587 0.000000396 0.000000268 35 1 0.000000334 -0.000001985 -0.000001333 36 1 -0.000000657 -0.000003138 -0.000001872 37 1 -0.000001278 -0.000001852 -0.000000963 38 1 -0.000001212 -0.000000648 -0.000000181 39 1 0.000001389 0.000001921 0.000001004 40 1 0.000001323 0.000000709 0.000000217 41 1 0.000001453 0.000001834 0.000000917 42 1 0.000001356 0.000001119 0.000000487 43 1 0.000000142 -0.000000841 -0.000000555 44 1 -0.000001849 -0.000001023 -0.000000368 45 1 -0.000001712 -0.000000593 -0.000000075 46 1 0.000002715 -0.000000443 -0.000000756 47 1 0.000002724 -0.000001956 -0.000001717 48 1 0.000002599 -0.000000975 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000034 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 1.05D-11 DEPred=-4.33D-12 R=-2.41D+00 Trust test=-2.41D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.35298724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.236141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706577 2 9 0 -2.013902 10.796819 2.824169 3 9 0 2.464227 9.475805 0.054689 4 8 0 1.049264 8.394189 4.507855 5 7 0 1.082880 11.160502 5.095208 6 7 0 2.109131 10.876171 5.923563 7 7 0 2.699877 12.491262 4.453076 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814891 4.263591 11.912351 10 6 0 3.051019 11.701031 5.500379 11 6 0 1.453046 12.115844 4.224254 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376695 7.099891 3.447590 16 6 0 -1.519712 7.874378 5.800287 17 6 0 -2.201390 7.296838 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735890 11.210894 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417073 10.052485 22 6 0 0.857223 5.852489 10.892014 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251686 5.350563 8.964497 25 6 0 1.295002 5.914459 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203946 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739064 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748826 10.926074 0.851649 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024544 11.737379 5.970423 33 1 0 0.791155 12.502623 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956945 4.125577 36 1 0 -2.739526 7.104588 8.979828 37 1 0 -0.985640 6.851688 10.484774 38 1 0 0.697452 5.832038 11.965098 39 1 0 3.163568 4.934061 8.548898 40 1 0 1.454364 5.936681 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529215 11.547650 0.425440 44 1 0 -0.975087 11.056992 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498532 6.482907 3.651313 47 1 0 -2.273878 6.495021 3.601592 48 1 0 -1.346509 7.412869 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414364 3.857453 5.491190 2.828179 0.000000 6 N 5.918664 5.158676 6.044072 3.047586 1.349151 7 N 7.604250 5.267275 5.338007 4.417412 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352102 9 N 9.344814 12.619546 13.022888 8.918357 10.074954 10 C 7.199031 5.799407 5.911980 3.990906 2.080843 11 C 6.558807 3.964820 5.037616 3.754222 1.344717 12 C 4.052407 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744835 3.802889 5.648843 2.946972 5.025208 16 C 1.735255 4.200258 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293926 19 C 8.184067 11.505281 12.133924 7.885541 9.078218 20 C 3.979944 7.583907 9.423986 4.683236 5.988819 21 C 4.700435 8.667906 10.762677 5.995794 6.960608 22 C 6.075047 9.888371 11.539432 6.874198 7.863134 23 C 6.759568 10.151874 11.111765 6.676143 7.916704 24 C 6.290301 9.249896 9.820768 5.529117 7.077634 25 C 4.973003 7.936146 8.906645 4.399957 6.066405 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626400 2.351194 2.647351 3.572524 28 C 7.602524 4.082106 1.346418 4.033786 4.571493 29 C 7.848567 3.620325 2.355970 4.946636 5.045400 30 C 6.926738 2.346904 3.614158 4.797021 4.627947 31 C 5.594078 1.355625 4.073139 3.684588 3.621763 32 H 7.994056 6.873602 6.522670 4.708323 3.122848 33 H 6.728612 3.344501 4.855365 4.247167 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237587 35 H 2.859032 2.265174 6.244497 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001378 6.793489 37 H 4.426877 8.677917 11.294877 6.499515 7.203615 38 H 6.776610 10.749748 12.579999 7.892963 8.702671 39 H 7.115643 9.692814 9.657541 5.724753 7.417938 40 H 4.911213 7.321515 7.914564 3.567133 5.593972 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008067 43 H 7.368713 2.559799 4.514153 5.767060 5.364668 44 H 4.108304 2.313100 6.128541 3.364951 2.072361 45 H 3.472940 3.844877 6.735543 2.717477 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518556 4.379205 6.626857 3.933374 5.938470 48 H 4.646110 3.475035 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390496 0.000000 9 N 9.083028 11.161479 7.616852 0.000000 10 C 1.321603 1.358164 5.710061 9.849487 0.000000 11 C 2.203381 1.322076 5.622092 11.240241 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327116 6.707390 16 C 4.711099 6.398088 1.304306 8.879927 5.968651 17 C 5.997145 8.001866 2.305017 7.760174 7.317607 18 C 5.207993 7.321522 1.376173 6.856095 6.512307 19 C 8.153604 10.291444 6.471179 1.163359 9.006909 20 C 5.575683 7.805398 2.454857 5.389448 6.798415 21 C 6.462753 8.719626 3.724413 4.831542 7.648993 22 C 7.175664 9.430197 4.867730 3.509058 8.251540 23 C 7.107257 9.311229 5.075044 2.592278 8.082064 24 C 6.308720 8.458332 4.238823 3.509268 7.277877 25 C 5.492557 7.666713 2.858268 4.832168 6.595823 26 C 3.956522 4.229981 4.394268 11.252932 4.540604 27 C 4.285076 4.257634 5.156894 11.401960 4.591658 28 C 5.348992 4.780763 6.511810 12.710867 5.401271 29 C 6.049618 5.253058 7.185872 13.809295 6.093120 30 C 5.821917 5.226245 6.663021 13.695084 6.053930 31 C 4.845260 4.734379 5.331328 12.482712 5.328025 32 H 2.100639 2.150680 6.335914 9.550286 1.081672 33 H 3.230915 2.150446 6.104127 12.182903 3.146765 34 H 3.244096 4.993194 1.871397 8.084034 4.359058 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861127 8.893529 3.349020 7.722133 8.170940 37 H 6.824860 9.042633 4.066018 5.637493 8.040829 38 H 7.996015 10.236477 5.828107 3.490162 9.043061 39 H 6.581253 8.608255 4.881062 3.490926 7.422804 40 H 5.110981 7.163630 2.511486 5.648211 6.181753 41 H 4.071538 4.329648 4.902120 10.586247 4.387265 42 H 6.986704 5.958496 8.262183 14.807139 6.900437 43 H 6.627051 5.915867 7.425731 14.613901 6.837915 44 H 3.262783 3.967371 4.052493 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591403 6.853684 2.959012 9.579965 6.576259 47 H 6.617915 7.836975 3.472763 10.541400 7.685211 48 H 6.028813 6.809966 4.157434 11.270750 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732662 4.781256 3.914684 4.691805 18 C 6.620006 4.331806 4.226513 3.661932 4.345186 19 C 10.282001 8.883465 8.850534 8.888886 9.227826 20 C 7.321858 5.299507 5.225499 4.916064 5.463556 21 C 8.296076 6.323456 6.462046 6.129622 6.763636 22 C 9.167532 7.399493 7.522732 7.323844 7.871838 23 C 9.170496 7.597957 7.554991 7.514543 7.902719 24 C 8.299202 6.772825 6.532833 6.569519 6.830926 25 C 7.332777 5.582693 5.284213 5.209738 5.523338 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697610 29 C 4.493840 5.048851 4.347037 5.135733 5.138076 30 C 4.199793 4.366736 3.844403 4.425716 4.666134 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821453 34 H 4.365949 2.663783 1.921354 2.471826 3.048570 35 H 4.862586 2.744967 2.170136 1.093037 2.158187 36 H 8.081203 5.685939 5.840073 4.953262 5.697630 37 H 8.535376 6.468687 6.753618 6.299210 7.052410 38 H 9.998891 8.254129 8.482633 8.257794 8.857622 39 H 8.556076 7.242483 6.880336 7.045018 7.164366 40 H 6.799404 5.117498 4.578753 4.582177 4.735835 41 H 3.864721 3.802703 2.723000 3.875161 3.838159 42 H 5.317819 6.094001 5.431359 6.189485 6.109395 43 H 4.862892 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810896 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988898 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808930 9.494788 30 C 5.864822 8.201986 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759474 7.928175 7.032811 8.803444 7.107662 33 H 5.676759 7.563826 7.156548 11.194112 8.009237 34 H 2.412190 4.131127 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673169 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765872 8.639109 13.541960 9.826087 44 H 3.358995 5.079770 4.953014 9.799767 6.063342 45 H 2.559328 3.872742 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517685 5.050025 47 H 2.702897 4.532628 4.420900 9.432835 5.596719 48 H 3.435155 5.726818 5.396809 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849217 6.649388 27 C 8.626735 9.520290 9.268235 8.057033 6.988831 28 C 10.013032 10.904581 10.627077 9.395075 8.353982 29 C 10.780084 11.772771 11.621963 10.443728 9.319236 30 C 10.267457 11.363520 11.376711 10.291147 9.073514 31 C 8.911920 10.034643 10.110672 9.076484 7.823901 32 H 7.867486 8.299753 8.023400 7.273164 6.785176 33 H 9.013150 9.971210 10.031267 9.140904 8.092062 34 H 5.029530 5.920311 5.767779 4.661056 3.470603 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951184 8.567421 7.305164 6.340692 42 H 11.858643 12.838865 12.658544 11.460493 10.359561 43 H 11.003386 12.152330 12.248317 11.207792 9.956585 44 H 7.008895 8.164278 8.484997 7.726835 6.498063 45 H 5.334527 6.432031 6.740162 6.042640 4.862032 46 H 6.414540 7.393459 7.255441 6.088992 4.861678 47 H 6.811018 7.960333 8.092215 7.109941 5.798124 48 H 7.817978 8.910326 8.888741 7.764261 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506526 5.411239 6.186116 6.971237 7.045930 33 H 3.029894 3.510058 3.877445 3.859463 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048138 5.009179 5.062404 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272317 9.073222 10.446620 11.099604 10.462017 38 H 9.975140 10.539333 11.924618 12.764096 12.310552 39 H 8.075056 8.096465 9.378558 10.519680 10.509933 40 H 5.840169 6.067123 7.410105 8.421895 8.264990 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960763 4.031274 45 H 3.453177 4.465032 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785994 5.491128 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362674 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986975 4.937440 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733379 8.487900 5.171035 5.219397 37 H 9.082574 8.327742 9.187011 5.558394 6.815493 38 H 10.966876 9.048686 10.807321 6.942562 8.936772 39 H 9.374147 7.326318 9.422421 4.961484 8.060639 40 H 7.073696 6.437726 7.516878 2.702934 5.604248 41 H 3.371253 5.057002 4.095719 3.176297 4.531472 42 H 3.392062 7.728162 4.621494 6.934235 6.071580 43 H 2.137780 7.850292 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055819 46 H 4.260038 7.310674 6.159212 2.615240 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764833 5.621641 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991239 7.242788 5.377130 42 H 11.087191 12.184126 13.834675 11.494204 9.442591 43 H 9.715102 11.114753 13.068664 11.478342 9.188129 44 H 5.965650 7.011459 8.965210 8.253508 6.074780 45 H 4.771474 5.428486 7.244059 6.627515 4.575447 46 H 5.813915 6.860718 8.424549 6.308426 3.967541 47 H 5.432663 7.011773 8.900370 7.515202 5.116868 48 H 6.732063 8.111576 9.907312 8.017844 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957389 4.510143 0.000000 45 H 4.539567 7.164287 6.067820 1.773145 0.000000 46 H 3.523817 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925608 6.014276 4.911067 4.845064 48 H 3.563139 5.188305 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574934531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030861511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3094 1479. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000213 -0.000003000 -0.000001897 2 9 -0.000000554 -0.000001586 -0.000000895 3 9 0.000002046 0.000002618 0.000001334 4 8 0.000000618 0.000000709 0.000000479 5 7 -0.000001907 0.000000623 0.000000811 6 7 -0.000002406 0.000001505 0.000001419 7 7 -0.000002903 0.000002229 0.000001970 8 7 0.000000533 -0.000000904 -0.000000624 9 7 0.000000181 0.000001984 0.000001292 10 6 -0.000002675 0.000002239 0.000001784 11 6 -0.000002355 0.000001144 0.000001002 12 6 -0.000001419 -0.000000253 0.000000067 13 6 0.000000061 -0.000000253 -0.000000093 14 6 0.000000784 -0.000001281 -0.000000992 15 6 0.000002292 -0.000001229 -0.000001208 16 6 0.000000350 -0.000001550 -0.000001089 17 6 -0.000000301 -0.000002579 -0.000001500 18 6 -0.000000021 -0.000001368 -0.000000896 19 6 -0.000000002 0.000001471 0.000000797 20 6 0.000000026 -0.000000663 -0.000000484 21 6 -0.000000655 -0.000001085 -0.000000458 22 6 -0.000000749 -0.000000322 -0.000000100 23 6 0.000000183 0.000000686 0.000000413 24 6 0.000000827 0.000001103 0.000000605 25 6 0.000000774 0.000000441 0.000000146 26 6 0.000000530 0.000000153 -0.000000018 27 6 0.000001104 0.000001255 0.000000626 28 6 0.000001578 0.000001559 0.000000626 29 6 0.000001092 0.000000828 0.000000387 30 6 0.000000397 -0.000000222 -0.000000218 31 6 0.000000243 -0.000000579 -0.000000431 32 1 -0.000003018 0.000003044 0.000002490 33 1 -0.000002287 0.000000663 0.000000846 34 1 0.000000499 0.000000539 0.000000083 35 1 0.000000373 -0.000001999 -0.000001320 36 1 -0.000000737 -0.000003125 -0.000001892 37 1 -0.000001293 -0.000001882 -0.000000958 38 1 -0.000001230 -0.000000662 -0.000000212 39 1 0.000001383 0.000001957 0.000000986 40 1 0.000001347 0.000000707 0.000000227 41 1 0.000001460 0.000001834 0.000000908 42 1 0.000001368 0.000001119 0.000000460 43 1 0.000000162 -0.000000836 -0.000000562 44 1 -0.000001820 -0.000001032 -0.000000283 45 1 -0.000001710 -0.000000675 -0.000000120 46 1 0.000002712 -0.000000436 -0.000000746 47 1 0.000002737 -0.000001918 -0.000001698 48 1 0.000002594 -0.000000973 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000031 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -2.68D-11 DEPred=-8.24D-12 R= 3.26D+00 Trust test= 3.26D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.49189271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.611752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984559 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475794 0.054678 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095212 6 7 0 2.109125 10.876170 5.923581 7 7 0 2.699896 12.491246 4.453086 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263601 11.912353 10 6 0 3.051022 11.701022 5.500400 11 6 0 1.453066 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205085 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376698 7.099894 3.447590 16 6 0 -1.519711 7.874381 5.800286 17 6 0 -2.201391 7.296834 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735898 11.210895 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089883 6.417061 10.052482 22 6 0 0.857217 5.852478 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251696 5.350584 8.964499 25 6 0 1.295011 5.914477 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350980 9.800101 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926075 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024542 11.737368 5.970455 33 1 0 0.791185 12.502605 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125578 36 1 0 -2.739528 7.104581 8.979824 37 1 0 -0.985654 6.851662 10.484771 38 1 0 0.697440 5.832015 11.965095 39 1 0 3.163585 4.934095 8.548901 40 1 0 1.454379 5.936711 7.061481 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543989 10.955176 -0.885125 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498535 6.482909 3.651312 47 1 0 -2.273881 6.495024 3.601592 48 1 0 -1.346513 7.412872 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414366 3.857457 5.491200 2.828174 0.000000 6 N 5.918658 5.158681 6.044101 3.047590 1.349150 7 N 7.604252 5.267287 5.338022 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918358 10.074943 10 C 7.199027 5.799416 5.912010 3.990904 2.080843 11 C 6.558814 3.964829 5.037615 3.754208 1.344717 12 C 4.052411 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744832 3.802891 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250789 17 C 1.714922 6.302495 9.520254 4.940033 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667911 10.762683 5.995800 6.960612 22 C 6.075046 9.888375 11.539439 6.874204 7.863135 23 C 6.759568 10.151874 11.111767 6.676145 7.916694 24 C 6.290302 9.249892 9.820765 5.529113 7.077613 25 C 4.973004 7.936142 8.906641 4.399952 6.066384 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602523 4.082106 1.346418 4.033787 4.571502 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627956 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994049 6.873611 6.522710 4.708324 3.122847 33 H 6.728625 3.344512 4.855345 4.247149 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244494 3.361237 4.105287 36 H 2.451017 7.214656 10.599991 6.001380 6.793491 37 H 4.426876 8.677926 11.294888 6.499525 7.203629 38 H 6.776609 10.749754 12.580010 7.892971 8.702677 39 H 7.115645 9.692807 9.657534 5.724745 7.417909 40 H 4.911215 7.321508 7.914553 3.567120 5.593941 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368714 2.559799 4.514153 5.767061 5.364677 44 H 4.108314 2.313098 6.128543 3.364951 2.072361 45 H 3.472941 3.844873 6.735548 2.717477 2.046572 46 H 4.221829 4.646544 5.538142 2.604293 5.144470 47 H 3.518550 4.379208 6.626850 3.933374 5.938469 48 H 4.646106 3.475038 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083012 11.161452 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849460 0.000000 11 C 2.203381 1.322076 5.622084 11.240223 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327120 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997136 8.001863 2.305017 7.760174 7.317598 18 C 5.207981 7.321512 1.376173 6.856096 6.512294 19 C 8.153587 10.291418 6.471179 1.163359 9.006882 20 C 5.575668 7.805382 2.454857 5.389448 6.798397 21 C 6.462748 8.719623 3.724414 4.831541 7.648986 22 C 7.175657 9.430189 4.867731 3.509057 8.251528 23 C 7.107240 9.311206 5.075045 2.592278 8.082039 24 C 6.308693 8.458297 4.238823 3.509268 7.277841 25 C 5.492531 7.666680 2.858267 4.832168 6.595789 26 C 3.956536 4.229988 4.394267 11.252934 4.540617 27 C 4.285099 4.257642 5.156893 11.401963 4.591678 28 C 5.349018 4.780778 6.511809 12.710871 5.401298 29 C 6.049641 5.253078 7.185872 13.809298 6.093147 30 C 5.821935 5.226265 6.663021 13.695085 6.053952 31 C 4.845272 4.734392 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335899 9.550251 1.081672 33 H 3.230915 2.150446 6.104121 12.182888 3.146765 34 H 3.244093 4.993180 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861118 8.893528 3.349020 7.722134 8.170932 37 H 6.824864 9.042643 4.066020 5.637492 8.040833 38 H 7.996014 10.236477 5.828109 3.490161 9.043056 39 H 6.581219 8.608207 4.881061 3.490927 7.422757 40 H 5.110945 7.163586 2.511484 5.648211 6.181709 41 H 4.071561 4.329650 4.902119 10.586250 4.387283 42 H 6.986729 5.958519 8.262182 14.807142 6.900466 43 H 6.627066 5.915888 7.425731 14.613902 6.837936 44 H 3.262781 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579969 6.576259 47 H 6.617915 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880028 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732666 4.781258 3.914684 4.691803 18 C 6.620001 4.331808 4.226514 3.661933 4.345186 19 C 10.281985 8.883464 8.850535 8.888887 9.227829 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296079 6.323465 6.462052 6.129624 6.763635 22 C 9.167531 7.399500 7.522737 7.323846 7.871839 23 C 9.170481 7.597957 7.554992 7.514544 7.902722 24 C 8.299175 6.772816 6.532829 6.569519 6.830931 25 C 7.332751 5.582684 5.284208 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185644 4.691622 3.804264 4.784177 4.697605 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081208 5.685944 5.840075 4.953262 5.697627 37 H 8.535391 6.468703 6.753628 6.299214 7.052407 38 H 9.998897 8.254141 8.482641 8.257797 8.857622 39 H 8.556038 7.242469 6.880329 7.045017 7.164372 40 H 6.799367 5.117481 4.578743 4.582175 4.735842 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181691 2.753363 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977075 8.523888 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928161 7.032793 8.803410 7.107638 33 H 5.676760 7.563835 7.156547 11.194098 8.009232 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409773 40 H 3.767013 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826087 44 H 3.359000 5.079779 4.953020 9.799768 6.063345 45 H 2.559325 3.872744 3.486411 8.044742 4.415803 46 H 2.756281 4.797669 4.168665 8.517689 5.050027 47 H 2.702897 4.532623 4.420899 9.432838 5.596719 48 H 3.435155 5.726815 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999529 8.949005 7.849214 6.649384 27 C 8.626742 9.520296 9.268237 8.057030 6.988827 28 C 10.013038 10.904587 10.627079 9.395072 8.353978 29 C 10.780090 11.772777 11.621965 10.443725 9.319232 30 C 10.267463 11.363525 11.376712 10.291143 9.073510 31 C 8.911926 10.034648 10.110673 9.076480 7.823897 32 H 7.867472 8.299735 8.023368 7.273122 6.785136 33 H 9.013158 9.971213 10.031255 9.140879 8.092040 34 H 5.029536 5.920316 5.767781 4.661053 3.470599 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951190 8.567423 7.305161 6.340688 42 H 11.858649 12.838871 12.658546 11.460490 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956582 44 H 7.008907 8.164287 8.484998 7.726829 6.498057 45 H 5.334537 6.432039 6.740162 6.042632 4.862023 46 H 6.414540 7.393460 7.255445 6.088997 4.861684 47 H 6.811014 7.960330 8.092217 7.109948 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506542 5.411265 6.186150 6.971270 7.045955 33 H 3.029882 3.510039 3.877428 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272327 9.073232 10.446630 11.099614 10.462026 38 H 9.975148 10.539342 11.924628 12.764105 12.310559 39 H 8.075049 8.096458 9.378551 10.519673 10.509926 40 H 5.840159 6.067113 7.410096 8.421886 8.264982 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257612 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207648 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829449 8.733365 8.487911 5.171036 5.219397 37 H 9.082584 8.327739 9.187031 5.558403 6.815496 38 H 10.966884 9.048674 10.807331 6.942569 8.936774 39 H 9.374140 7.326265 9.422385 4.961478 8.060637 40 H 7.073688 6.437678 7.516842 2.702922 5.604247 41 H 3.371253 5.057028 4.095696 3.176298 4.531469 42 H 3.392062 7.728199 4.621487 6.934235 6.071578 43 H 2.137780 7.850316 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055815 46 H 4.260038 7.310676 6.159199 2.615241 3.063802 47 H 4.433247 8.530170 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731764 9.991248 7.242780 5.377119 42 H 11.087191 12.184136 13.834684 11.494197 9.442582 43 H 9.715103 11.114762 13.068672 11.478336 9.188121 44 H 5.965659 7.011478 8.965224 8.253497 6.074768 45 H 4.771477 5.428503 7.244071 6.627503 4.575430 46 H 5.813912 6.860716 8.424548 6.308433 3.967551 47 H 5.432657 7.011766 8.900366 7.515211 5.116880 48 H 6.732060 8.111575 9.907312 8.017849 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523811 6.455020 6.092634 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911071 4.845061 48 H 3.563133 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573993441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029920650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2255 856. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000182 -0.000003034 -0.000001845 2 9 -0.000000493 -0.000001614 -0.000000948 3 9 0.000002145 0.000002610 0.000001274 4 8 0.000000659 0.000000777 0.000000289 5 7 -0.000002197 0.000000791 0.000000723 6 7 -0.000002068 0.000001323 0.000001336 7 7 -0.000002868 0.000002034 0.000001838 8 7 0.000000440 -0.000000888 -0.000000670 9 7 0.000000134 0.000001996 0.000001243 10 6 -0.000002732 0.000002431 0.000001963 11 6 -0.000002316 0.000001204 0.000001181 12 6 -0.000001470 -0.000000470 -0.000000026 13 6 0.000000155 -0.000000140 -0.000000143 14 6 0.000000763 -0.000001310 -0.000000943 15 6 0.000002293 -0.000001117 -0.000001089 16 6 0.000000299 -0.000001655 -0.000001136 17 6 -0.000000396 -0.000002510 -0.000001618 18 6 -0.000000015 -0.000001398 -0.000000779 19 6 0.000000065 0.000001470 0.000000841 20 6 0.000000040 -0.000000658 -0.000000411 21 6 -0.000000694 -0.000001026 -0.000000567 22 6 -0.000000551 -0.000000407 -0.000000150 23 6 0.000000061 0.000000718 0.000000492 24 6 0.000000786 0.000001101 0.000000622 25 6 0.000000790 0.000000397 0.000000132 26 6 0.000000493 0.000000174 0.000000054 27 6 0.000001249 0.000001236 0.000000538 28 6 0.000001364 0.000001589 0.000000799 29 6 0.000001150 0.000000834 0.000000327 30 6 0.000000499 -0.000000251 -0.000000254 31 6 0.000000072 -0.000000509 -0.000000367 32 1 -0.000003013 0.000003056 0.000002462 33 1 -0.000002307 0.000000685 0.000000861 34 1 0.000000579 0.000000399 0.000000270 35 1 0.000000337 -0.000001983 -0.000001330 36 1 -0.000000664 -0.000003135 -0.000001871 37 1 -0.000001296 -0.000001851 -0.000000963 38 1 -0.000001226 -0.000000644 -0.000000215 39 1 0.000001366 0.000001941 0.000000995 40 1 0.000001324 0.000000713 0.000000203 41 1 0.000001449 0.000001834 0.000000920 42 1 0.000001353 0.000001118 0.000000492 43 1 0.000000140 -0.000000840 -0.000000553 44 1 -0.000001852 -0.000001015 -0.000000366 45 1 -0.000001707 -0.000000606 -0.000000064 46 1 0.000002716 -0.000000442 -0.000000755 47 1 0.000002724 -0.000001954 -0.000001715 48 1 0.000002599 -0.000000973 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000029 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.09D-11 DEPred=-4.61D-12 R=-2.37D+00 Trust test=-2.37D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.40822184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.649173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013901 10.796819 2.824169 3 9 0 2.464228 9.475804 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082879 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923562 7 7 0 2.699875 12.491265 4.453074 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263589 11.912351 10 6 0 3.051018 11.701034 5.500377 11 6 0 1.453045 12.115845 4.224253 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201390 7.296839 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735888 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417073 10.052485 22 6 0 0.857223 5.852488 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251685 5.350561 8.964497 25 6 0 1.295001 5.914457 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739064 29 6 0 0.394720 10.599315 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024544 11.737383 5.970421 33 1 0 0.791152 12.502623 3.462586 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956945 4.125577 36 1 0 -2.739525 7.104590 8.979829 37 1 0 -0.985640 6.851689 10.484774 38 1 0 0.697453 5.832037 11.965098 39 1 0 3.163567 4.934059 8.548898 40 1 0 1.454363 5.936680 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529215 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874439 45 1 0 -0.276058 10.079113 6.177955 46 1 0 -0.498531 6.482907 3.651314 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346508 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414363 3.857451 5.491190 2.828180 0.000000 6 N 5.918664 5.158675 6.044072 3.047586 1.349151 7 N 7.604249 5.267273 5.338008 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619546 13.022889 8.918357 10.074957 10 C 7.199031 5.799406 5.911979 3.990907 2.080843 11 C 6.558806 3.964818 5.037616 3.754223 1.344717 12 C 4.052405 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802889 5.648843 2.946972 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293927 19 C 8.184067 11.505282 12.133924 7.885541 9.078220 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667906 10.762677 5.995794 6.960609 22 C 6.075047 9.888371 11.539433 6.874198 7.863136 23 C 6.759568 10.151874 11.111765 6.676144 7.916706 24 C 6.290301 9.249896 9.820768 5.529118 7.077636 25 C 4.973003 7.936147 8.906646 4.399958 6.066407 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045399 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594078 1.355625 4.073139 3.684588 3.621762 32 H 7.994057 6.873600 6.522669 4.708325 3.122848 33 H 6.728610 3.344499 4.855366 4.247168 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426877 8.677917 11.294877 6.499515 7.203616 38 H 6.776610 10.749748 12.580000 7.892963 8.702672 39 H 7.115643 9.692815 9.657542 5.724753 7.417941 40 H 4.911213 7.321516 7.914564 3.567134 5.593974 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108302 2.313100 6.128543 3.364951 2.072361 45 H 3.472939 3.844878 6.735543 2.717476 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927586 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083032 11.161484 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849493 0.000000 11 C 2.203381 1.322076 5.622093 11.240245 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879926 5.968652 17 C 5.997146 8.001866 2.305017 7.760174 7.317608 18 C 5.207995 7.321524 1.376173 6.856095 6.512310 19 C 8.153607 10.291448 6.471178 1.163359 9.006914 20 C 5.575685 7.805400 2.454857 5.389448 6.798418 21 C 6.462755 8.719628 3.724413 4.831541 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251544 23 C 7.107261 9.311233 5.075044 2.592278 8.082069 24 C 6.308724 8.458337 4.238823 3.509268 7.277883 25 C 5.492561 7.666717 2.858268 4.832167 6.595828 26 C 3.956522 4.229981 4.394268 11.252932 4.540604 27 C 4.285076 4.257634 5.156894 11.401960 4.591657 28 C 5.348992 4.780762 6.511810 12.710868 5.401270 29 C 6.049617 5.253057 7.185872 13.809296 6.093118 30 C 5.821916 5.226243 6.663021 13.695084 6.053929 31 C 4.845259 4.734377 5.331328 12.482712 5.328024 32 H 2.100639 2.150680 6.335917 9.550292 1.081672 33 H 3.230915 2.150446 6.104128 12.182906 3.146765 34 H 3.244097 4.993195 1.871397 8.084035 4.359060 35 H 5.084491 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893529 3.349020 7.722133 8.170942 37 H 6.824862 9.042635 4.066018 5.637493 8.040832 38 H 7.996018 10.236480 5.828107 3.490162 9.043065 39 H 6.581257 8.608261 4.881062 3.490926 7.422810 40 H 5.110985 7.163634 2.511486 5.648211 6.181758 41 H 4.071538 4.329649 4.902120 10.586247 4.387265 42 H 6.986703 5.958494 8.262183 14.807140 6.900435 43 H 6.627050 5.915864 7.425732 14.613901 6.837913 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591404 6.853684 2.959012 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781256 3.914684 4.691805 18 C 6.620007 4.331806 4.226513 3.661932 4.345186 19 C 10.282005 8.883465 8.850534 8.888886 9.227825 20 C 7.321860 5.299508 5.225499 4.916064 5.463555 21 C 8.296077 6.323456 6.462046 6.129622 6.763636 22 C 9.167534 7.399493 7.522732 7.323844 7.871838 23 C 9.170499 7.597958 7.554991 7.514543 7.902719 24 C 8.299206 6.772826 6.532833 6.569519 6.830925 25 C 7.332780 5.582694 5.284213 5.209738 5.523337 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697610 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821452 34 H 4.365950 2.663782 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535377 6.468687 6.753617 6.299211 7.052409 38 H 9.998893 8.254130 8.482633 8.257794 8.857622 39 H 8.556080 7.242484 6.880337 7.045018 7.164365 40 H 6.799407 5.117499 4.578754 4.582177 4.735834 41 H 3.864722 3.802703 2.723000 3.875160 3.838159 42 H 5.317818 6.094001 5.431359 6.189485 6.109396 43 H 4.862890 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988898 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977075 8.523888 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759475 7.928177 7.032813 8.803450 7.107666 33 H 5.676759 7.563825 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631245 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079768 4.953013 9.799767 6.063341 45 H 2.559328 3.872741 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517684 5.050025 47 H 2.702897 4.532628 4.420900 9.432834 5.596718 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520290 9.268235 8.057034 6.988832 28 C 10.013032 10.904581 10.627078 9.395076 8.353983 29 C 10.780084 11.772771 11.621963 10.443729 9.319237 30 C 10.267458 11.363520 11.376711 10.291147 9.073515 31 C 8.911920 10.034644 10.110672 9.076484 7.823901 32 H 7.867489 8.299758 8.023406 7.273171 6.785181 33 H 9.013151 9.971211 10.031269 9.140907 8.092065 34 H 5.029531 5.920311 5.767780 4.661056 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173963 8.951184 8.567421 7.305165 6.340693 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152330 12.248317 11.207792 9.956586 44 H 7.008895 8.164277 8.484997 7.726835 6.498063 45 H 5.334527 6.432031 6.740162 6.042640 4.862033 46 H 6.414540 7.393458 7.255440 6.088990 4.861677 47 H 6.811017 7.960332 8.092214 7.109940 5.798123 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411238 6.186115 6.971235 7.045928 33 H 3.029894 3.510059 3.877446 3.859462 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272317 9.073222 10.446620 11.099604 10.462017 38 H 9.975140 10.539333 11.924618 12.764096 12.310552 39 H 8.075057 8.096466 9.378559 10.519681 10.509933 40 H 5.840169 6.067124 7.410106 8.421895 8.264990 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748934 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986977 4.937441 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733381 8.487898 5.171035 5.219397 37 H 9.082574 8.327744 9.187011 5.558394 6.815493 38 H 10.966877 9.048690 10.807322 6.942562 8.936772 39 H 9.374147 7.326325 9.422425 4.961485 8.060639 40 H 7.073696 6.437732 7.516880 2.702935 5.604248 41 H 3.371253 5.057002 4.095721 3.176298 4.531471 42 H 3.392062 7.728160 4.621494 6.934235 6.071580 43 H 2.137780 7.850289 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683800 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055820 46 H 4.260038 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991239 7.242789 5.377131 42 H 11.087191 12.184126 13.834676 11.494205 9.442591 43 H 9.715102 11.114753 13.068664 11.478343 9.188129 44 H 5.965648 7.011458 8.965210 8.253509 6.074781 45 H 4.771473 5.428486 7.244059 6.627516 4.575447 46 H 5.813915 6.860718 8.424548 6.308424 3.967540 47 H 5.432664 7.011773 8.900370 7.515200 5.116867 48 H 6.732063 8.111576 9.907311 8.017843 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539567 7.164288 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092634 4.758718 4.400694 47 H 4.916960 6.925608 6.014277 4.911067 4.845064 48 H 3.563138 5.188305 4.585999 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574611341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030538318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2753 383. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000239 -0.000002995 -0.000001911 2 9 -0.000000523 -0.000001593 -0.000000910 3 9 0.000002072 0.000002611 0.000001313 4 8 0.000000614 0.000000720 0.000000456 5 7 -0.000001922 0.000000691 0.000000762 6 7 -0.000002359 0.000001524 0.000001378 7 7 -0.000002919 0.000002281 0.000001834 8 7 0.000000472 -0.000000891 -0.000000604 9 7 0.000000144 0.000002004 0.000001259 10 6 -0.000002714 0.000002144 0.000001944 11 6 -0.000002384 0.000001081 0.000001074 12 6 -0.000001408 -0.000000277 0.000000058 13 6 0.000000071 -0.000000207 -0.000000116 14 6 0.000000776 -0.000001275 -0.000000981 15 6 0.000002294 -0.000001213 -0.000001192 16 6 0.000000386 -0.000001591 -0.000001067 17 6 -0.000000289 -0.000002581 -0.000001511 18 6 0.000000037 -0.000001378 -0.000000921 19 6 0.000000187 0.000001365 0.000000959 20 6 0.000000019 -0.000000658 -0.000000483 21 6 -0.000000676 -0.000001070 -0.000000519 22 6 -0.000000822 -0.000000290 -0.000000070 23 6 0.000000112 0.000000723 0.000000386 24 6 0.000000821 0.000001121 0.000000476 25 6 0.000000738 0.000000459 0.000000140 26 6 0.000000520 0.000000156 -0.000000018 27 6 0.000001097 0.000001255 0.000000639 28 6 0.000001556 0.000001551 0.000000662 29 6 0.000001098 0.000000836 0.000000360 30 6 0.000000395 -0.000000222 -0.000000208 31 6 0.000000230 -0.000000589 -0.000000392 32 1 -0.000002989 0.000003065 0.000002490 33 1 -0.000002274 0.000000664 0.000000848 34 1 0.000000518 0.000000514 0.000000109 35 1 0.000000373 -0.000002000 -0.000001322 36 1 -0.000000737 -0.000003129 -0.000001875 37 1 -0.000001292 -0.000001891 -0.000000957 38 1 -0.000001227 -0.000000674 -0.000000191 39 1 0.000001407 0.000001954 0.000000992 40 1 0.000001351 0.000000714 0.000000244 41 1 0.000001457 0.000001835 0.000000906 42 1 0.000001367 0.000001120 0.000000458 43 1 0.000000158 -0.000000834 -0.000000563 44 1 -0.000001823 -0.000001032 -0.000000290 45 1 -0.000001706 -0.000000660 -0.000000129 46 1 0.000002709 -0.000000436 -0.000000748 47 1 0.000002733 -0.000001927 -0.000001702 48 1 0.000002594 -0.000000976 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000034 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -6.37D-12 DEPred=-4.65D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.27884539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.054929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706575 2 9 0 -2.013902 10.796828 2.824172 3 9 0 2.464211 9.475790 0.054675 4 8 0 1.049263 8.394193 4.507853 5 7 0 1.082886 11.160498 5.095212 6 7 0 2.109124 10.876171 5.923585 7 7 0 2.699900 12.491241 4.453087 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814895 4.263603 11.912354 10 6 0 3.051023 11.701020 5.500404 11 6 0 1.453071 12.115827 4.224251 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387621 8.322164 4.372803 15 6 0 -1.376699 7.099895 3.447590 16 6 0 -1.519711 7.874382 5.800287 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735899 11.210895 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089886 6.417055 10.052482 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034409 5.315565 10.349295 24 6 0 2.251700 5.350591 8.964500 25 6 0 1.295015 5.914484 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128557 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737367 5.970462 33 1 0 0.791192 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104579 8.979823 37 1 0 -0.985659 6.851652 10.484770 38 1 0 0.697435 5.832006 11.965094 39 1 0 3.163591 4.934107 8.548903 40 1 0 1.454385 5.936722 7.061482 41 1 0 1.972790 8.705779 2.481423 42 1 0 0.543986 10.955174 -0.885127 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975081 11.057001 4.874436 45 1 0 -0.276062 10.079115 6.177952 46 1 0 -0.498536 6.482910 3.651311 47 1 0 -2.273882 6.495026 3.601593 48 1 0 -1.346515 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414368 3.857457 5.491202 2.828173 0.000000 6 N 5.918658 5.158682 6.044109 3.047592 1.349151 7 N 7.604254 5.267289 5.338026 4.417399 2.190419 8 N 2.553787 5.229362 7.394254 2.726772 4.352093 9 N 9.344814 12.619546 13.022894 8.918359 10.074942 10 C 7.199027 5.799418 5.912018 3.990903 2.080843 11 C 6.558817 3.964830 5.037615 3.754205 1.344717 12 C 4.052413 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025208 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302496 9.520254 4.940033 5.875122 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133929 7.885543 9.078206 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667913 10.762686 5.995802 6.960615 22 C 6.075046 9.888376 11.539442 6.874206 7.863138 23 C 6.759568 10.151874 11.111768 6.676145 7.916693 24 C 6.290302 9.249891 9.820764 5.529111 7.077608 25 C 4.973004 7.936141 8.906639 4.399950 6.066379 26 C 5.254860 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045412 30 C 6.926738 2.346904 3.614158 4.797022 4.627958 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994048 6.873613 6.522721 4.708325 3.122847 33 H 6.728628 3.344513 4.855340 4.247143 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237578 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793492 37 H 4.426876 8.677929 11.294891 6.499529 7.203636 38 H 6.776609 10.749757 12.580013 7.892974 8.702682 39 H 7.115645 9.692805 9.657531 5.724741 7.417901 40 H 4.911216 7.321505 7.914549 3.567115 5.593931 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008080 43 H 7.368714 2.559799 4.514153 5.767061 5.364678 44 H 4.108317 2.313098 6.128543 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717477 2.046571 46 H 4.221828 4.646544 5.538139 2.604293 5.144469 47 H 3.518548 4.379209 6.626847 3.933374 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429571 6.390482 0.000000 9 N 9.083009 11.161447 7.616853 0.000000 10 C 1.321603 1.358164 5.710046 9.849455 0.000000 11 C 2.203381 1.322076 5.622082 11.240220 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342520 2.936185 9.932448 4.233660 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711092 6.398083 1.304307 8.879927 5.968643 17 C 5.997135 8.001864 2.305017 7.760174 7.317597 18 C 5.207980 7.321511 1.376174 6.856096 6.512292 19 C 8.153584 10.291414 6.471179 1.163359 9.006878 20 C 5.575666 7.805380 2.454857 5.389449 6.798394 21 C 6.462750 8.719625 3.724415 4.831541 7.648987 22 C 7.175658 9.430190 4.867731 3.509057 8.251529 23 C 7.107238 9.311202 5.075045 2.592278 8.082035 24 C 6.308686 8.458287 4.238822 3.509268 7.277832 25 C 5.492523 7.666671 2.858267 4.832168 6.595780 26 C 3.956540 4.229989 4.394267 11.252934 4.540621 27 C 4.285105 4.257644 5.156893 11.401964 4.591684 28 C 5.349025 4.780781 6.511809 12.710872 5.401305 29 C 6.049647 5.253082 7.185871 13.809299 6.093153 30 C 5.821939 5.226268 6.663021 13.695086 6.053957 31 C 4.845275 4.734394 5.331328 12.482714 5.328043 32 H 2.100639 2.150681 6.335896 9.550245 1.081672 33 H 3.230915 2.150446 6.104119 12.182885 3.146765 34 H 3.244093 4.993177 1.871395 8.084037 4.359048 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861117 8.893529 3.349020 7.722134 8.170932 37 H 6.824869 9.042650 4.066021 5.637492 8.040838 38 H 7.996018 10.236481 5.828109 3.490161 9.043060 39 H 6.581209 8.608194 4.881061 3.490927 7.422744 40 H 5.110934 7.163572 2.511483 5.648211 6.181695 41 H 4.071568 4.329651 4.902118 10.586252 4.387289 42 H 6.986735 5.958524 8.262182 14.807143 6.900474 43 H 6.627070 5.915892 7.425731 14.613903 6.837940 44 H 3.262780 3.967375 4.052495 10.891576 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591409 6.853676 2.959015 9.579970 6.576259 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028823 6.809968 4.157436 11.270755 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324812 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781258 3.914684 4.691802 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281982 8.883464 8.850535 8.888888 9.227830 20 C 7.321848 5.299509 5.225501 4.916065 5.463557 21 C 8.296083 6.323469 6.462055 6.129625 6.763635 22 C 9.167534 7.399503 7.522739 7.323847 7.871838 23 C 9.170479 7.597957 7.554993 7.514545 7.902723 24 C 8.299168 6.772814 6.532827 6.569519 6.830932 25 C 7.332744 5.582681 5.284206 5.209737 5.523343 26 C 3.187050 2.502835 1.520207 2.534757 3.001355 27 C 3.557962 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493848 5.048854 4.347037 5.135730 5.138071 30 C 4.199804 4.366738 3.844403 4.425715 4.666132 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596032 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821443 34 H 4.365931 2.663780 1.921353 2.471824 3.048570 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685946 5.840076 4.953261 5.697625 37 H 8.535399 6.468710 6.753632 6.299215 7.052406 38 H 9.998902 8.254146 8.482644 8.257798 8.857621 39 H 8.556027 7.242464 6.880326 7.045017 7.164374 40 H 6.799355 5.117475 4.578739 4.582175 4.735844 41 H 3.864711 3.802707 2.723001 3.875157 3.838152 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862907 5.049458 4.694525 5.099560 5.379518 44 H 2.727595 1.090503 2.193518 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201822 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750648 8.692784 29 C 6.577139 8.977076 8.523888 12.808934 9.494790 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514052 6.830261 6.574604 11.406288 7.713078 32 H 6.759464 7.928160 7.032790 8.803405 7.107634 33 H 5.676759 7.563837 7.156548 11.194095 8.009231 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646338 6.839397 42 H 7.644925 10.048592 9.603846 13.824030 10.567394 43 H 6.510146 8.765873 8.639110 13.541962 9.826088 44 H 3.359001 5.079782 4.953021 9.799768 6.063346 45 H 2.559325 3.872746 3.486412 8.044743 4.415804 46 H 2.756281 4.797668 4.168665 8.517690 5.050027 47 H 2.702896 4.532621 4.420898 9.432838 5.596719 48 H 3.435155 5.726815 5.396808 10.189073 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849213 6.649383 27 C 8.626744 9.520298 9.268238 8.057029 6.988825 28 C 10.013041 10.904589 10.627080 9.395071 8.353976 29 C 10.780092 11.772779 11.621965 10.443724 9.319231 30 C 10.267465 11.363527 11.376713 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823896 32 H 7.867472 8.299734 8.023363 7.273111 6.785127 33 H 9.013162 9.971216 10.031253 9.140872 8.092033 34 H 5.029538 5.920318 5.767782 4.661052 3.470597 35 H 6.797985 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567424 7.305160 6.340686 42 H 11.858651 12.838873 12.658546 11.460488 10.359556 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008911 8.164290 8.484999 7.726827 6.498054 45 H 5.334541 6.432042 6.740162 6.042629 4.862020 46 H 6.414539 7.393460 7.255446 6.088999 4.861686 47 H 6.811012 7.960329 8.092217 7.109950 5.798132 48 H 7.817978 8.910327 8.888744 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506546 5.411272 6.186159 6.971278 7.045961 33 H 3.029878 3.510033 3.877423 3.859451 3.416729 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272331 9.073236 10.446634 11.099618 10.462030 38 H 9.975151 10.539345 11.924631 12.764108 12.310563 39 H 8.075046 8.096455 9.378548 10.519670 10.509923 40 H 5.840156 6.067109 7.410092 8.421882 8.264979 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960763 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785988 5.491123 5.257612 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362696 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986967 4.937420 0.000000 35 H 2.822265 7.099926 4.713166 3.478063 0.000000 36 H 7.829450 8.733363 8.487915 5.171036 5.219397 37 H 9.082588 8.327743 9.187040 5.558406 6.815498 38 H 10.966887 9.048677 10.807337 6.942572 8.936775 39 H 9.374137 7.326250 9.422374 4.961476 8.060637 40 H 7.073684 6.437664 7.516831 2.702918 5.604246 41 H 3.371253 5.057035 4.095690 3.176298 4.531468 42 H 3.392062 7.728208 4.621484 6.934235 6.071577 43 H 2.137780 7.850322 3.939596 6.552772 4.572899 44 H 2.797608 5.163371 2.683811 3.641946 2.564588 45 H 4.096521 4.613896 3.792837 2.552914 3.055815 46 H 4.260038 7.310677 6.159196 2.615242 3.063802 47 H 4.433247 8.530171 6.745736 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991252 7.242777 5.377114 42 H 11.087191 12.184140 13.834688 11.494194 9.442578 43 H 9.715104 11.114766 13.068675 11.478333 9.188118 44 H 5.965662 7.011485 8.965229 8.253493 6.074762 45 H 4.771480 5.428510 7.244077 6.627498 4.575423 46 H 5.813911 6.860715 8.424548 6.308436 3.967554 47 H 5.432655 7.011763 8.900363 7.515215 5.116885 48 H 6.732059 8.111574 9.907312 8.017851 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067819 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911072 4.845060 48 H 3.563132 5.188299 4.585998 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573273752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029201025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000014 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3336 928. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 -0.000003034 -0.000001852 2 9 -0.000000467 -0.000001623 -0.000000965 3 9 0.000002173 0.000002605 0.000001252 4 8 0.000000640 0.000000787 0.000000258 5 7 -0.000002198 0.000000757 0.000000778 6 7 -0.000002079 0.000001363 0.000001216 7 7 -0.000002758 0.000002072 0.000001785 8 7 0.000000356 -0.000000865 -0.000000673 9 7 0.000000095 0.000002016 0.000001209 10 6 -0.000002769 0.000002390 0.000002065 11 6 -0.000002395 0.000001141 0.000001257 12 6 -0.000001440 -0.000000473 -0.000000030 13 6 0.000000191 -0.000000094 -0.000000163 14 6 0.000000737 -0.000001322 -0.000000932 15 6 0.000002301 -0.000001085 -0.000001065 16 6 0.000000378 -0.000001698 -0.000001115 17 6 -0.000000435 -0.000002502 -0.000001604 18 6 0.000000039 -0.000001390 -0.000000853 19 6 0.000000151 0.000001426 0.000000910 20 6 0.000000041 -0.000000668 -0.000000372 21 6 -0.000000707 -0.000001011 -0.000000603 22 6 -0.000000525 -0.000000426 -0.000000145 23 6 -0.000000004 0.000000750 0.000000473 24 6 0.000000781 0.000001109 0.000000596 25 6 0.000000791 0.000000388 0.000000132 26 6 0.000000476 0.000000182 0.000000060 27 6 0.000001246 0.000001237 0.000000544 28 6 0.000001347 0.000001575 0.000000846 29 6 0.000001143 0.000000852 0.000000298 30 6 0.000000501 -0.000000254 -0.000000243 31 6 0.000000062 -0.000000520 -0.000000334 32 1 -0.000003005 0.000003073 0.000002450 33 1 -0.000002322 0.000000706 0.000000828 34 1 0.000000602 0.000000371 0.000000298 35 1 0.000000332 -0.000001986 -0.000001335 36 1 -0.000000654 -0.000003144 -0.000001854 37 1 -0.000001297 -0.000001849 -0.000000962 38 1 -0.000001221 -0.000000649 -0.000000207 39 1 0.000001371 0.000001940 0.000001008 40 1 0.000001322 0.000000721 0.000000206 41 1 0.000001449 0.000001834 0.000000917 42 1 0.000001353 0.000001118 0.000000490 43 1 0.000000138 -0.000000840 -0.000000554 44 1 -0.000001855 -0.000001019 -0.000000380 45 1 -0.000001710 -0.000000580 -0.000000074 46 1 0.000002713 -0.000000444 -0.000000759 47 1 0.000002721 -0.000001964 -0.000001721 48 1 0.000002599 -0.000000977 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000031 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -2.82D-11 DEPred=-8.05D-12 R= 3.50D+00 Trust test= 3.50D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.54472893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 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0.00000 3.13993 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01630 0.00000 0.00000 0.00000 0.00000 0.01630 D89 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D90 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D91 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D95 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13272 D99 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D100 0.00495 0.00000 0.00000 -0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.852544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824169 3 9 0 2.464224 9.475800 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923567 7 7 0 2.699881 12.491259 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263593 11.912351 10 6 0 3.051020 11.701031 5.500383 11 6 0 1.453051 12.115841 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296837 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089879 6.417068 10.052484 22 6 0 0.857221 5.852484 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251689 5.350569 8.964498 25 6 0 1.295005 5.914464 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323247 2.033710 28 6 0 1.350987 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737378 5.970429 33 1 0 0.791161 12.502618 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956946 4.125578 36 1 0 -2.739527 7.104586 8.979827 37 1 0 -0.985645 6.851678 10.484773 38 1 0 0.697448 5.832028 11.965097 39 1 0 3.163573 4.934072 8.548899 40 1 0 1.454369 5.936691 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 -0.975085 11.056994 4.874438 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495022 3.601593 48 1 0 -1.346510 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414365 3.857453 5.491192 2.828178 0.000000 6 N 5.918663 5.158677 6.044079 3.047587 1.349151 7 N 7.604251 5.267277 5.338011 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074953 10 C 7.199031 5.799409 5.911987 3.990906 2.080843 11 C 6.558809 3.964821 5.037616 3.754219 1.344717 12 C 4.052408 3.005696 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744834 3.802890 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302494 9.520255 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667908 10.762679 5.995796 6.960612 22 C 6.075047 9.888373 11.539434 6.874200 7.863137 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249895 9.820766 5.529116 7.077629 25 C 4.973003 7.936145 8.906643 4.399955 6.066400 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994056 6.873603 6.522680 4.708324 3.122848 33 H 6.728615 3.344502 4.855361 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793491 37 H 4.426877 8.677921 11.294881 6.499519 7.203622 38 H 6.776610 10.749751 12.580003 7.892966 8.702676 39 H 7.115644 9.692812 9.657538 5.724750 7.417930 40 H 4.911214 7.321513 7.914560 3.567129 5.593963 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108306 2.313099 6.128542 3.364951 2.072361 45 H 3.472941 3.844877 6.735544 2.717477 2.046572 46 H 4.221832 4.646542 5.538146 2.604292 5.144472 47 H 3.518554 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083027 11.161475 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849484 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711099 6.398087 1.304306 8.879927 5.968651 17 C 5.997144 8.001866 2.305017 7.760174 7.317606 18 C 5.207992 7.321521 1.376173 6.856095 6.512306 19 C 8.153602 10.291440 6.471179 1.163359 9.006905 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462755 8.719629 3.724413 4.831542 7.648996 22 C 7.175666 9.430199 4.867730 3.509057 8.251541 23 C 7.107255 9.311226 5.075044 2.592278 8.082061 24 C 6.308714 8.458325 4.238823 3.509268 7.277870 25 C 5.492551 7.666706 2.858268 4.832168 6.595816 26 C 3.956525 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257636 5.156893 11.401961 4.591663 28 C 5.348998 4.780766 6.511810 12.710868 5.401277 29 C 6.049623 5.253062 7.185872 13.809296 6.093126 30 C 5.821921 5.226248 6.663021 13.695084 6.053935 31 C 4.845263 4.734380 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550281 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861127 8.893530 3.349020 7.722133 8.170940 37 H 6.824865 9.042640 4.066019 5.637493 8.040835 38 H 7.996019 10.236481 5.828108 3.490162 9.043065 39 H 6.581244 8.608243 4.881062 3.490926 7.422793 40 H 5.110971 7.163618 2.511485 5.648211 6.181741 41 H 4.071544 4.329649 4.902119 10.586248 4.387270 42 H 6.986710 5.958500 8.262183 14.807140 6.900443 43 H 6.627054 5.915870 7.425732 14.613902 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959013 9.579965 6.576259 47 H 6.617915 7.836975 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732664 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225499 4.916065 5.463556 21 C 8.296079 6.323460 6.462048 6.129623 6.763635 22 C 9.167535 7.399496 7.522734 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299196 6.772822 6.532831 6.569519 6.830927 25 C 7.332771 5.582690 5.284211 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081205 5.685941 5.840073 4.953262 5.697629 37 H 8.535383 6.468693 6.753621 6.299212 7.052409 38 H 9.998896 8.254134 8.482636 8.257795 8.857622 39 H 8.556066 7.242478 6.880333 7.045018 7.164368 40 H 6.799393 5.117492 4.578749 4.582176 4.735837 41 H 3.864719 3.802704 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928174 7.032809 8.803440 7.107659 33 H 5.676759 7.563829 7.156548 11.194110 8.009237 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079772 4.953015 9.799768 6.063343 45 H 2.559328 3.872743 3.486411 8.044742 4.415803 46 H 2.756281 4.797671 4.168665 8.517686 5.050025 47 H 2.702897 4.532626 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999525 8.949004 7.849216 6.649387 27 C 8.626737 9.520292 9.268235 8.057032 6.988829 28 C 10.013034 10.904583 10.627078 9.395074 8.353980 29 C 10.780086 11.772773 11.621963 10.443727 9.319235 30 C 10.267460 11.363522 11.376711 10.291145 9.073513 31 C 8.911922 10.034645 10.110672 9.076482 7.823900 32 H 7.867487 8.299754 8.023396 7.273156 6.785167 33 H 9.013154 9.971213 10.031266 9.140898 8.092057 34 H 5.029533 5.920312 5.767780 4.661055 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305163 6.340690 42 H 11.858645 12.838867 12.658544 11.460491 10.359560 43 H 11.003388 12.152332 12.248317 11.207790 9.956584 44 H 7.008899 8.164281 8.484997 7.726833 6.498061 45 H 5.334531 6.432034 6.740162 6.042637 4.862029 46 H 6.414540 7.393459 7.255442 6.088993 4.861680 47 H 6.811016 7.960331 8.092215 7.109943 5.798125 48 H 7.817978 8.910326 8.888741 7.764262 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411245 6.186124 6.971244 7.045935 33 H 3.029890 3.510053 3.877441 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289872 9.586883 10.019057 9.199671 37 H 8.272321 9.073226 10.446624 11.099608 10.462021 38 H 9.975143 10.539336 11.924621 12.764099 12.310555 39 H 8.075053 8.096462 9.378555 10.519677 10.509930 40 H 5.840165 6.067119 7.410101 8.421891 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785993 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733378 8.487903 5.171035 5.219397 37 H 9.082578 8.327746 9.187019 5.558397 6.815494 38 H 10.966879 9.048689 10.807326 6.942565 8.936773 39 H 9.374144 7.326306 9.422412 4.961482 8.060638 40 H 7.073693 6.437714 7.516867 2.702930 5.604248 41 H 3.371253 5.057009 4.095714 3.176298 4.531471 42 H 3.392062 7.728170 4.621492 6.934235 6.071579 43 H 2.137780 7.850296 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055819 46 H 4.260038 7.310676 6.159208 2.615240 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963954 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731757 9.991242 7.242785 5.377126 42 H 11.087191 12.184130 13.834679 11.494201 9.442587 43 H 9.715103 11.114757 13.068667 11.478340 9.188126 44 H 5.965652 7.011466 8.965215 8.253505 6.074776 45 H 4.771475 5.428493 7.244064 6.627511 4.575441 46 H 5.813914 6.860717 8.424548 6.308428 3.967544 47 H 5.432661 7.011771 8.900368 7.515204 5.116872 48 H 6.732062 8.111575 9.907311 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067820 1.773146 0.000000 46 H 3.523815 6.455023 6.092634 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845063 48 H 3.563137 5.188304 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574287070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030214108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1394 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000239 -0.000002997 -0.000001914 2 9 -0.000000524 -0.000001596 -0.000000914 3 9 0.000002075 0.000002614 0.000001311 4 8 0.000000594 0.000000719 0.000000447 5 7 -0.000001892 0.000000609 0.000000848 6 7 -0.000002423 0.000001549 0.000001301 7 7 -0.000002815 0.000002284 0.000001887 8 7 0.000000452 -0.000000880 -0.000000622 9 7 0.000000183 0.000001980 0.000001294 10 6 -0.000002710 0.000002171 0.000001913 11 6 -0.000002446 0.000001069 0.000001085 12 6 -0.000001391 -0.000000253 0.000000065 13 6 0.000000099 -0.000000202 -0.000000117 14 6 0.000000759 -0.000001293 -0.000000975 15 6 0.000002300 -0.000001199 -0.000001184 16 6 0.000000417 -0.000001593 -0.000001063 17 6 -0.000000332 -0.000002570 -0.000001494 18 6 0.000000042 -0.000001369 -0.000000964 19 6 -0.000000036 0.000001498 0.000000760 20 6 0.000000025 -0.000000668 -0.000000457 21 6 -0.000000678 -0.000001068 -0.000000474 22 6 -0.000000678 -0.000000361 -0.000000113 23 6 0.000000187 0.000000677 0.000000457 24 6 0.000000813 0.000001110 0.000000626 25 6 0.000000792 0.000000427 0.000000132 26 6 0.000000512 0.000000160 -0.000000017 27 6 0.000001093 0.000001258 0.000000639 28 6 0.000001565 0.000001542 0.000000675 29 6 0.000001085 0.000000846 0.000000356 30 6 0.000000395 -0.000000223 -0.000000204 31 6 0.000000237 -0.000000595 -0.000000390 32 1 -0.000002999 0.000003064 0.000002481 33 1 -0.000002293 0.000000679 0.000000822 34 1 0.000000525 0.000000511 0.000000111 35 1 0.000000370 -0.000002002 -0.000001325 36 1 -0.000000729 -0.000003135 -0.000001869 37 1 -0.000001301 -0.000001879 -0.000000963 38 1 -0.000001240 -0.000000661 -0.000000214 39 1 0.000001377 0.000001964 0.000000986 40 1 0.000001338 0.000000718 0.000000230 41 1 0.000001458 0.000001835 0.000000904 42 1 0.000001369 0.000001120 0.000000456 43 1 0.000000158 -0.000000835 -0.000000564 44 1 -0.000001822 -0.000001037 -0.000000295 45 1 -0.000001711 -0.000000648 -0.000000133 46 1 0.000002708 -0.000000437 -0.000000751 47 1 0.000002733 -0.000001929 -0.000001704 48 1 0.000002595 -0.000000977 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000029 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -1.55D-11 DEPred=-4.85D-12 R= 3.19D+00 Trust test= 3.19D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.48770324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10987 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D12 -3.05390 -0.00000 0.00000 -0.00000 -0.00000 -3.05390 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09594 D14 -1.55408 -0.00000 0.00000 -0.00001 -0.00001 -1.55409 D15 2.58968 -0.00000 0.00000 -0.00002 -0.00002 2.58967 D16 0.54081 -0.00000 0.00000 -0.00002 -0.00002 0.54080 D17 1.48016 -0.00000 0.00000 -0.00001 -0.00001 1.48015 D18 -0.65927 -0.00000 0.00000 -0.00001 -0.00001 -0.65928 D19 -2.70814 -0.00000 0.00000 -0.00001 -0.00001 -2.70815 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13477 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00000 0.00000 0.00000 0.00665 D25 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.922736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475790 0.054676 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095212 6 7 0 2.109124 10.876169 5.923586 7 7 0 2.699902 12.491240 4.453088 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814896 4.263605 11.912353 10 6 0 3.051024 11.701018 5.500405 11 6 0 1.453072 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376699 7.099895 3.447590 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201391 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417055 10.052482 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251700 5.350592 8.964500 25 6 0 1.295015 5.914485 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737365 5.970463 33 1 0 0.791194 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125579 36 1 0 -2.739529 7.104578 8.979823 37 1 0 -0.985660 6.851650 10.484769 38 1 0 0.697435 5.832005 11.965094 39 1 0 3.163592 4.934110 8.548903 40 1 0 1.454386 5.936723 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885127 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857458 5.491203 2.828173 0.000000 6 N 5.918657 5.158682 6.044109 3.047592 1.349151 7 N 7.604255 5.267290 5.338026 4.417398 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022893 8.918359 10.074939 10 C 7.199027 5.799419 5.912018 3.990903 2.080843 11 C 6.558817 3.964832 5.037615 3.754204 1.344717 12 C 4.052414 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184067 11.505281 12.133928 7.885543 9.078204 20 C 3.979944 7.583908 9.423987 4.683237 5.988811 21 C 4.700435 8.667913 10.762685 5.995802 6.960615 22 C 6.075046 9.888376 11.539441 6.874206 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916691 24 C 6.290302 9.249890 9.820763 5.529111 7.077606 25 C 4.973005 7.936141 8.906638 4.399949 6.066377 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994048 6.873614 6.522722 4.708324 3.122847 33 H 6.728630 3.344515 4.855339 4.247143 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677930 11.294892 6.499529 7.203636 38 H 6.776609 10.749757 12.580013 7.892974 8.702682 39 H 7.115645 9.692804 9.657530 5.724741 7.417898 40 H 4.911216 7.321505 7.914548 3.567114 5.593929 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364679 44 H 4.108319 2.313098 6.128543 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717478 2.046571 46 H 4.221828 4.646544 5.538139 2.604293 5.144469 47 H 3.518547 4.379209 6.626848 3.933374 5.938469 48 H 4.646105 3.475038 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429570 6.390481 0.000000 9 N 9.083006 11.161444 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849452 0.000000 11 C 2.203381 1.322076 5.622081 11.240218 2.086644 12 C 2.430592 3.595027 3.343742 9.959103 3.466848 13 C 3.268313 4.342519 2.936185 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711091 6.398082 1.304306 8.879927 5.968643 17 C 5.997134 8.001864 2.305017 7.760174 7.317597 18 C 5.207978 7.321510 1.376174 6.856096 6.512291 19 C 8.153581 10.291410 6.471179 1.163359 9.006874 20 C 5.575664 7.805378 2.454857 5.389448 6.798391 21 C 6.462749 8.719624 3.724415 4.831541 7.648986 22 C 7.175657 9.430188 4.867731 3.509057 8.251527 23 C 7.107235 9.311199 5.075045 2.592278 8.082032 24 C 6.308683 8.458284 4.238822 3.509268 7.277828 25 C 5.492521 7.666668 2.858267 4.832168 6.595777 26 C 3.956540 4.229989 4.394267 11.252934 4.540621 27 C 4.285105 4.257644 5.156892 11.401963 4.591684 28 C 5.349025 4.780782 6.511809 12.710871 5.401306 29 C 6.049648 5.253083 7.185871 13.809298 6.093154 30 C 5.821939 5.226270 6.663021 13.695086 6.053958 31 C 4.845276 4.734395 5.331328 12.482713 5.328044 32 H 2.100639 2.150681 6.335895 9.550241 1.081672 33 H 3.230915 2.150446 6.104119 12.182883 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359047 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861117 8.893529 3.349020 7.722134 8.170931 37 H 6.824869 9.042650 4.066021 5.637492 8.040838 38 H 7.996016 10.236480 5.828109 3.490161 9.043058 39 H 6.581206 8.608189 4.881061 3.490927 7.422740 40 H 5.110931 7.163569 2.511484 5.648211 6.181691 41 H 4.071568 4.329650 4.902118 10.586251 4.387288 42 H 6.986736 5.958525 8.262182 14.807142 6.900475 43 H 6.627071 5.915893 7.425731 14.613902 6.837942 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134520 3.762863 46 H 5.591408 6.853676 2.959016 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732669 4.781259 3.914684 4.691802 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281980 8.883463 8.850535 8.888887 9.227830 20 C 7.321847 5.299509 5.225500 4.916065 5.463557 21 C 8.296082 6.323469 6.462055 6.129625 6.763635 22 C 9.167533 7.399503 7.522739 7.323847 7.871839 23 C 9.170477 7.597957 7.554992 7.514544 7.902723 24 C 8.299166 6.772813 6.532827 6.569519 6.830933 25 C 7.332742 5.582680 5.284206 5.209738 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557962 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493849 5.048854 4.347037 5.135731 5.138071 30 C 4.199805 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365931 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535399 6.468711 6.753632 6.299215 7.052406 38 H 9.998901 8.254146 8.482644 8.257798 8.857621 39 H 8.556024 7.242463 6.880325 7.045017 7.164375 40 H 6.799352 5.117474 4.578738 4.582175 4.735845 41 H 3.864710 3.802707 2.723001 3.875157 3.838153 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862908 5.049458 4.694525 5.099560 5.379517 44 H 2.727594 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713077 32 H 6.759463 7.928159 7.032789 8.803400 7.107632 33 H 5.676760 7.563838 7.156548 11.194093 8.009230 34 H 2.412188 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359002 5.079783 4.953022 9.799768 6.063347 45 H 2.559325 3.872747 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517690 5.050027 47 H 2.702896 4.532621 4.420899 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189073 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057028 6.988824 28 C 10.013041 10.904589 10.627080 9.395070 8.353976 29 C 10.780092 11.772779 11.621965 10.443723 9.319230 30 C 10.267465 11.363527 11.376712 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823895 32 H 7.867470 8.299732 8.023359 7.273107 6.785123 33 H 9.013162 9.971215 10.031252 9.140871 8.092031 34 H 5.029538 5.920318 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567423 7.305159 6.340685 42 H 11.858651 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008912 8.164291 8.484999 7.726827 6.498054 45 H 5.334541 6.432043 6.740162 6.042629 4.862020 46 H 6.414540 7.393460 7.255446 6.089000 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798133 48 H 7.817979 8.910327 8.888745 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411272 6.186160 6.971279 7.045962 33 H 3.029879 3.510033 3.877423 3.859452 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272332 9.073237 10.446634 11.099618 10.462031 38 H 9.975151 10.539345 11.924631 12.764108 12.310563 39 H 8.075046 8.096454 9.378547 10.519670 10.509923 40 H 5.840155 6.067108 7.410091 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986966 4.937419 0.000000 35 H 2.822265 7.099925 4.713167 3.478063 0.000000 36 H 7.829450 8.733362 8.487916 5.171036 5.219397 37 H 9.082588 8.327742 9.187040 5.558406 6.815498 38 H 10.966887 9.048675 10.807336 6.942572 8.936775 39 H 9.374137 7.326245 9.422372 4.961475 8.060637 40 H 7.073684 6.437660 7.516829 2.702917 5.604246 41 H 3.371253 5.057035 4.095689 3.176298 4.531469 42 H 3.392062 7.728209 4.621485 6.934235 6.071577 43 H 2.137780 7.850323 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613897 3.792836 2.552914 3.055814 46 H 4.260037 7.310677 6.159196 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242776 5.377113 42 H 11.087191 12.184140 13.834688 11.494193 9.442578 43 H 9.715104 11.114766 13.068675 11.478332 9.188118 44 H 5.965664 7.011487 8.965229 8.253492 6.074762 45 H 4.771480 5.428511 7.244077 6.627497 4.575422 46 H 5.813911 6.860715 8.424548 6.308437 3.967555 47 H 5.432655 7.011763 8.900363 7.515216 5.116886 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510142 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916954 6.925602 6.014276 4.911072 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573684910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029612187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000211 -0.000003029 -0.000001849 2 9 -0.000000489 -0.000001618 -0.000000955 3 9 0.000002155 0.000002612 0.000001266 4 8 0.000000633 0.000000777 0.000000282 5 7 -0.000002159 0.000000677 0.000000848 6 7 -0.000002163 0.000001368 0.000001206 7 7 -0.000002708 0.000002055 0.000001892 8 7 0.000000383 -0.000000881 -0.000000653 9 7 0.000000080 0.000002028 0.000001196 10 6 -0.000002730 0.000002453 0.000001947 11 6 -0.000002412 0.000001163 0.000001215 12 6 -0.000001439 -0.000000438 -0.000000019 13 6 0.000000186 -0.000000124 -0.000000152 14 6 0.000000741 -0.000001326 -0.000000941 15 6 0.000002300 -0.000001099 -0.000001079 16 6 0.000000377 -0.000001679 -0.000001116 17 6 -0.000000416 -0.000002510 -0.000001589 18 6 0.000000030 -0.000001387 -0.000000856 19 6 0.000000311 0.000001327 0.000001054 20 6 0.000000037 -0.000000669 -0.000000371 21 6 -0.000000729 -0.000000995 -0.000000626 22 6 -0.000000669 -0.000000354 -0.000000103 23 6 -0.000000017 0.000000761 0.000000431 24 6 0.000000795 0.000001113 0.000000464 25 6 0.000000751 0.000000411 0.000000111 26 6 0.000000482 0.000000179 0.000000054 27 6 0.000001238 0.000001241 0.000000545 28 6 0.000001376 0.000001574 0.000000819 29 6 0.000001133 0.000000851 0.000000315 30 6 0.000000495 -0.000000253 -0.000000244 31 6 0.000000084 -0.000000521 -0.000000359 32 1 -0.000003022 0.000003059 0.000002449 33 1 -0.000002335 0.000000711 0.000000820 34 1 0.000000591 0.000000391 0.000000274 35 1 0.000000331 -0.000001985 -0.000001334 36 1 -0.000000654 -0.000003139 -0.000001869 37 1 -0.000001277 -0.000001851 -0.000000963 38 1 -0.000001211 -0.000000648 -0.000000179 39 1 0.000001390 0.000001920 0.000001006 40 1 0.000001322 0.000000710 0.000000218 41 1 0.000001452 0.000001834 0.000000917 42 1 0.000001356 0.000001119 0.000000488 43 1 0.000000141 -0.000000841 -0.000000555 44 1 -0.000001851 -0.000001022 -0.000000373 45 1 -0.000001713 -0.000000590 -0.000000075 46 1 0.000002714 -0.000000443 -0.000000757 47 1 0.000002723 -0.000001957 -0.000001718 48 1 0.000002599 -0.000000975 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000035 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 7.14D-11 DEPred=-4.92D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.55741321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.817591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706577 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049264 8.394189 4.507855 5 7 0 1.082879 11.160502 5.095208 6 7 0 2.109130 10.876171 5.923563 7 7 0 2.699877 12.491263 4.453076 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814891 4.263591 11.912351 10 6 0 3.051019 11.701032 5.500379 11 6 0 1.453046 12.115845 4.224254 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205086 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447590 16 6 0 -1.519712 7.874377 5.800287 17 6 0 -2.201390 7.296839 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735889 11.210894 20 6 0 0.111700 6.450421 8.664228 21 6 0 -0.089875 6.417074 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251685 5.350561 8.964497 25 6 0 1.295001 5.914457 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203946 9.323248 2.033711 28 6 0 1.350990 9.800108 0.739065 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024544 11.737379 5.970423 33 1 0 0.791154 12.502623 3.462588 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956944 4.125577 36 1 0 -2.739526 7.104588 8.979828 37 1 0 -0.985639 6.851691 10.484774 38 1 0 0.697454 5.832040 11.965098 39 1 0 3.163567 4.934059 8.548898 40 1 0 1.454362 5.936679 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955183 -0.885119 43 1 0 -1.529215 11.547650 0.425440 44 1 0 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6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505281 12.133924 7.885541 9.078218 20 C 3.979944 7.583907 9.423986 4.683236 5.988819 21 C 4.700435 8.667905 10.762676 5.995793 6.960607 22 C 6.075047 9.888370 11.539432 6.874198 7.863133 23 C 6.759568 10.151873 11.111765 6.676143 7.916704 24 C 6.290301 9.249896 9.820768 5.529117 7.077635 25 C 4.973003 7.936146 8.906645 4.399958 6.066406 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626400 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848567 3.620325 2.355970 4.946636 5.045399 30 C 6.926738 2.346904 3.614158 4.797021 4.627947 31 C 5.594078 1.355625 4.073139 3.684588 3.621763 32 H 7.994056 6.873601 6.522669 4.708323 3.122848 33 H 6.728611 3.344501 4.855366 4.247168 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244497 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426877 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579999 7.892962 8.702669 39 H 7.115643 9.692815 9.657542 5.724754 7.417940 40 H 4.911213 7.321516 7.914565 3.567134 5.593974 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368713 2.559799 4.514153 5.767060 5.364667 44 H 4.108303 2.313100 6.128541 3.364951 2.072361 45 H 3.472939 3.844877 6.735543 2.717477 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379205 6.626857 3.933374 5.938470 48 H 4.646110 3.475035 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390496 0.000000 9 N 9.083029 11.161480 7.616852 0.000000 10 C 1.321603 1.358164 5.710062 9.849488 0.000000 11 C 2.203381 1.322076 5.622092 11.240242 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327116 6.707390 16 C 4.711099 6.398088 1.304306 8.879927 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317606 18 C 5.207993 7.321522 1.376173 6.856095 6.512307 19 C 8.153604 10.291444 6.471179 1.163359 9.006909 20 C 5.575683 7.805398 2.454857 5.389448 6.798415 21 C 6.462752 8.719625 3.724413 4.831542 7.648993 22 C 7.175663 9.430196 4.867730 3.509058 8.251539 23 C 7.107257 9.311230 5.075044 2.592278 8.082064 24 C 6.308721 8.458334 4.238823 3.509268 7.277879 25 C 5.492559 7.666715 2.858268 4.832168 6.595825 26 C 3.956522 4.229981 4.394268 11.252932 4.540604 27 C 4.285076 4.257634 5.156894 11.401960 4.591657 28 C 5.348992 4.780762 6.511810 12.710867 5.401271 29 C 6.049617 5.253058 7.185872 13.809295 6.093119 30 C 5.821917 5.226245 6.663021 13.695084 6.053930 31 C 4.845260 4.734378 5.331328 12.482712 5.328025 32 H 2.100639 2.150680 6.335915 9.550286 1.081672 33 H 3.230915 2.150446 6.104128 12.182904 3.146765 34 H 3.244096 4.993194 1.871397 8.084034 4.359058 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861127 8.893528 3.349020 7.722133 8.170940 37 H 6.824858 9.042631 4.066018 5.637493 8.040827 38 H 7.996014 10.236475 5.828107 3.490162 9.043060 39 H 6.581255 8.608258 4.881062 3.490926 7.422807 40 H 5.110983 7.163633 2.511486 5.648211 6.181756 41 H 4.071537 4.329648 4.902120 10.586247 4.387265 42 H 6.986703 5.958495 8.262183 14.807139 6.900436 43 H 6.627050 5.915866 7.425731 14.613901 6.837914 44 H 3.262783 3.967371 4.052493 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591403 6.853684 2.959012 9.579964 6.576259 47 H 6.617915 7.836975 3.472763 10.541400 7.685211 48 H 6.028813 6.809966 4.157433 11.270750 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781256 3.914684 4.691806 18 C 6.620006 4.331806 4.226513 3.661932 4.345186 19 C 10.282002 8.883465 8.850534 8.888886 9.227826 20 C 7.321858 5.299507 5.225499 4.916064 5.463556 21 C 8.296075 6.323455 6.462046 6.129622 6.763636 22 C 9.167531 7.399492 7.522732 7.323844 7.871838 23 C 9.170496 7.597957 7.554991 7.514543 7.902719 24 C 8.299204 6.772825 6.532833 6.569519 6.830926 25 C 7.332778 5.582694 5.284213 5.209738 5.523337 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493840 5.048851 4.347037 5.135733 5.138076 30 C 4.199792 4.366736 3.844403 4.425716 4.666134 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821453 34 H 4.365949 2.663783 1.921354 2.471826 3.048570 35 H 4.862586 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685939 5.840072 4.953262 5.697630 37 H 8.535374 6.468685 6.753617 6.299210 7.052410 38 H 9.998889 8.254128 8.482633 8.257794 8.857623 39 H 8.556078 7.242484 6.880337 7.045018 7.164366 40 H 6.799406 5.117500 4.578754 4.582177 4.735834 41 H 3.864721 3.802702 2.723000 3.875161 3.838160 42 H 5.317818 6.094001 5.431359 6.189485 6.109396 43 H 4.862891 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810896 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988898 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977075 8.523887 12.808930 9.494788 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759474 7.928175 7.032811 8.803445 7.107662 33 H 5.676759 7.563825 7.156548 11.194112 8.009237 34 H 2.412190 4.131126 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673169 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826086 44 H 3.358995 5.079769 4.953014 9.799767 6.063341 45 H 2.559328 3.872741 3.486410 8.044742 4.415802 46 H 2.756281 4.797672 4.168665 8.517685 5.050025 47 H 2.702897 4.532628 4.420901 9.432835 5.596719 48 H 3.435155 5.726818 5.396809 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520289 9.268235 8.057033 6.988832 28 C 10.013031 10.904580 10.627077 9.395076 8.353982 29 C 10.780083 11.772771 11.621963 10.443728 9.319237 30 C 10.267457 11.363519 11.376711 10.291147 9.073515 31 C 8.911919 10.034643 10.110672 9.076484 7.823901 32 H 7.867485 8.299752 8.023401 7.273166 6.785177 33 H 9.013149 9.971209 10.031267 9.140905 8.092064 34 H 5.029530 5.920310 5.767779 4.661056 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567421 7.305165 6.340693 42 H 11.858642 12.838864 12.658544 11.460493 10.359562 43 H 11.003385 12.152329 12.248316 11.207792 9.956586 44 H 7.008894 8.164277 8.484997 7.726836 6.498063 45 H 5.334526 6.432030 6.740161 6.042640 4.862033 46 H 6.414540 7.393459 7.255441 6.088991 4.861678 47 H 6.811018 7.960333 8.092215 7.109941 5.798123 48 H 7.817978 8.910326 8.888741 7.764261 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506526 5.411238 6.186115 6.971236 7.045929 33 H 3.029894 3.510059 3.877446 3.859463 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048138 5.009179 5.062404 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272316 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075057 8.096466 9.378559 10.519681 10.509933 40 H 5.840170 6.067124 7.410106 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960763 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362674 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986975 4.937441 0.000000 35 H 2.822265 7.099924 4.713159 3.478065 0.000000 36 H 7.829447 8.733379 8.487899 5.171035 5.219397 37 H 9.082573 8.327740 9.187009 5.558393 6.815493 38 H 10.966876 9.048685 10.807319 6.942561 8.936772 39 H 9.374147 7.326321 9.422424 4.961485 8.060639 40 H 7.073697 6.437729 7.516880 2.702936 5.604249 41 H 3.371253 5.057001 4.095720 3.176297 4.531472 42 H 3.392062 7.728161 4.621494 6.934235 6.071580 43 H 2.137780 7.850291 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055819 46 H 4.260038 7.310674 6.159212 2.615240 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764833 5.621641 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242789 5.377131 42 H 11.087191 12.184125 13.834675 11.494205 9.442592 43 H 9.715102 11.114752 13.068663 11.478343 9.188129 44 H 5.965649 7.011458 8.965209 8.253509 6.074782 45 H 4.771473 5.428484 7.244058 6.627516 4.575448 46 H 5.813916 6.860719 8.424549 6.308425 3.967541 47 H 5.432664 7.011774 8.900371 7.515201 5.116867 48 H 6.732063 8.111576 9.907312 8.017843 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957389 4.510143 0.000000 45 H 4.539567 7.164287 6.067819 1.773145 0.000000 46 H 3.523817 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8575092208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8031019178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000015 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1828. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2209 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 3305 1961. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000212 -0.000003001 -0.000001899 2 9 -0.000000556 -0.000001585 -0.000000896 3 9 0.000002045 0.000002618 0.000001335 4 8 0.000000613 0.000000708 0.000000478 5 7 -0.000001898 0.000000626 0.000000812 6 7 -0.000002410 0.000001506 0.000001422 7 7 -0.000002912 0.000002238 0.000001968 8 7 0.000000534 -0.000000905 -0.000000621 9 7 0.000000183 0.000001983 0.000001294 10 6 -0.000002677 0.000002229 0.000001784 11 6 -0.000002353 0.000001140 0.000000995 12 6 -0.000001420 -0.000000248 0.000000072 13 6 0.000000065 -0.000000256 -0.000000091 14 6 0.000000783 -0.000001283 -0.000000993 15 6 0.000002293 -0.000001229 -0.000001209 16 6 0.000000350 -0.000001544 -0.000001090 17 6 -0.000000301 -0.000002579 -0.000001496 18 6 -0.000000021 -0.000001367 -0.000000900 19 6 -0.000000009 0.000001476 0.000000789 20 6 0.000000024 -0.000000664 -0.000000484 21 6 -0.000000654 -0.000001085 -0.000000455 22 6 -0.000000745 -0.000000325 -0.000000100 23 6 0.000000184 0.000000685 0.000000414 24 6 0.000000828 0.000001103 0.000000610 25 6 0.000000776 0.000000440 0.000000146 26 6 0.000000531 0.000000153 -0.000000019 27 6 0.000001102 0.000001255 0.000000627 28 6 0.000001582 0.000001557 0.000000623 29 6 0.000001090 0.000000829 0.000000389 30 6 0.000000396 -0.000000221 -0.000000218 31 6 0.000000246 -0.000000580 -0.000000433 32 1 -0.000003017 0.000003045 0.000002490 33 1 -0.000002285 0.000000662 0.000000847 34 1 0.000000499 0.000000540 0.000000080 35 1 0.000000374 -0.000002000 -0.000001320 36 1 -0.000000737 -0.000003126 -0.000001891 37 1 -0.000001294 -0.000001883 -0.000000958 38 1 -0.000001230 -0.000000662 -0.000000214 39 1 0.000001382 0.000001959 0.000000987 40 1 0.000001347 0.000000708 0.000000227 41 1 0.000001460 0.000001833 0.000000908 42 1 0.000001369 0.000001119 0.000000459 43 1 0.000000162 -0.000000836 -0.000000562 44 1 -0.000001819 -0.000001033 -0.000000281 45 1 -0.000001711 -0.000000674 -0.000000120 46 1 0.000002712 -0.000000436 -0.000000746 47 1 0.000002737 -0.000001917 -0.000001698 48 1 0.000002594 -0.000000973 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003126 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000032 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -6.96D-11 DEPred=-8.82D-12 R= 7.89D+00 Trust test= 7.89D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.65476451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.092872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475794 0.054678 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095211 6 7 0 2.109125 10.876170 5.923581 7 7 0 2.699895 12.491246 4.453086 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263601 11.912353 10 6 0 3.051022 11.701022 5.500400 11 6 0 1.453065 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205085 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099894 3.447590 16 6 0 -1.519711 7.874381 5.800286 17 6 0 -2.201391 7.296835 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735897 11.210894 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089883 6.417061 10.052482 22 6 0 0.857217 5.852478 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251696 5.350583 8.964499 25 6 0 1.295011 5.914477 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350981 9.800101 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926074 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024541 11.737369 5.970455 33 1 0 0.791184 12.502605 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125578 36 1 0 -2.739528 7.104582 8.979824 37 1 0 -0.985654 6.851663 10.484771 38 1 0 0.697440 5.832016 11.965095 39 1 0 3.163585 4.934095 8.548901 40 1 0 1.454379 5.936710 7.061481 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543989 10.955176 -0.885126 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498535 6.482909 3.651312 47 1 0 -2.273881 6.495024 3.601592 48 1 0 -1.346513 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414366 3.857457 5.491200 2.828174 0.000000 6 N 5.918657 5.158681 6.044101 3.047590 1.349150 7 N 7.604252 5.267287 5.338022 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918359 10.074943 10 C 7.199027 5.799416 5.912010 3.990904 2.080843 11 C 6.558814 3.964829 5.037615 3.754208 1.344717 12 C 4.052411 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744832 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250789 17 C 1.714922 6.302495 9.520254 4.940033 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293922 19 C 8.184068 11.505281 12.133928 7.885543 9.078208 20 C 3.979944 7.583908 9.423987 4.683237 5.988813 21 C 4.700435 8.667911 10.762683 5.995800 6.960612 22 C 6.075046 9.888375 11.539439 6.874204 7.863135 23 C 6.759568 10.151874 11.111767 6.676145 7.916694 24 C 6.290302 9.249892 9.820765 5.529113 7.077614 25 C 4.973004 7.936142 8.906641 4.399952 6.066385 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602523 4.082106 1.346418 4.033787 4.571502 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627956 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994049 6.873611 6.522710 4.708324 3.122847 33 H 6.728624 3.344512 4.855345 4.247149 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214656 10.599991 6.001380 6.793490 37 H 4.426876 8.677926 11.294887 6.499525 7.203628 38 H 6.776609 10.749754 12.580009 7.892971 8.702677 39 H 7.115645 9.692808 9.657535 5.724745 7.417910 40 H 4.911215 7.321508 7.914554 3.567121 5.593942 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368713 2.559799 4.514153 5.767061 5.364677 44 H 4.108314 2.313098 6.128543 3.364951 2.072361 45 H 3.472941 3.844873 6.735548 2.717477 2.046572 46 H 4.221829 4.646544 5.538142 2.604293 5.144470 47 H 3.518551 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475038 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083012 11.161453 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849461 0.000000 11 C 2.203381 1.322076 5.622084 11.240224 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968645 17 C 5.997135 8.001863 2.305017 7.760174 7.317598 18 C 5.207981 7.321513 1.376173 6.856096 6.512294 19 C 8.153587 10.291419 6.471179 1.163359 9.006883 20 C 5.575668 7.805383 2.454857 5.389448 6.798397 21 C 6.462748 8.719623 3.724414 4.831541 7.648986 22 C 7.175657 9.430189 4.867731 3.509057 8.251529 23 C 7.107241 9.311207 5.075045 2.592278 8.082040 24 C 6.308694 8.458297 4.238823 3.509268 7.277842 25 C 5.492531 7.666681 2.858267 4.832168 6.595790 26 C 3.956536 4.229988 4.394268 11.252934 4.540617 27 C 4.285099 4.257642 5.156893 11.401963 4.591678 28 C 5.349018 4.780778 6.511809 12.710871 5.401298 29 C 6.049641 5.253078 7.185872 13.809298 6.093147 30 C 5.821935 5.226265 6.663021 13.695086 6.053952 31 C 4.845272 4.734392 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335899 9.550252 1.081672 33 H 3.230915 2.150446 6.104121 12.182888 3.146765 34 H 3.244093 4.993180 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861117 8.893528 3.349020 7.722134 8.170932 37 H 6.824864 9.042643 4.066020 5.637492 8.040833 38 H 7.996014 10.236477 5.828109 3.490161 9.043056 39 H 6.581220 8.608208 4.881061 3.490927 7.422758 40 H 5.110946 7.163586 2.511484 5.648211 6.181710 41 H 4.071561 4.329650 4.902119 10.586251 4.387283 42 H 6.986729 5.958519 8.262182 14.807142 6.900466 43 H 6.627066 5.915888 7.425731 14.613903 6.837936 44 H 3.262781 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134521 3.762864 46 H 5.591407 6.853678 2.959014 9.579969 6.576259 47 H 6.617916 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880028 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732666 4.781258 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281985 8.883464 8.850535 8.888887 9.227829 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296079 6.323465 6.462052 6.129624 6.763635 22 C 9.167531 7.399500 7.522737 7.323846 7.871838 23 C 9.170482 7.597957 7.554992 7.514544 7.902722 24 C 8.299176 6.772817 6.532829 6.569519 6.830930 25 C 7.332752 5.582684 5.284208 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185643 4.691622 3.804264 4.784177 4.697605 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081208 5.685944 5.840075 4.953262 5.697627 37 H 8.535391 6.468703 6.753628 6.299214 7.052407 38 H 9.998897 8.254141 8.482641 8.257797 8.857622 39 H 8.556039 7.242469 6.880329 7.045017 7.164372 40 H 6.799367 5.117481 4.578743 4.582175 4.735842 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181691 2.753363 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977075 8.523888 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759466 7.928161 7.032793 8.803411 7.107639 33 H 5.676759 7.563834 7.156547 11.194098 8.009232 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409773 40 H 3.767013 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826087 44 H 3.359000 5.079779 4.953019 9.799768 6.063345 45 H 2.559325 3.872744 3.486411 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532623 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999529 8.949005 7.849214 6.649384 27 C 8.626742 9.520296 9.268237 8.057030 6.988827 28 C 10.013038 10.904587 10.627080 9.395073 8.353978 29 C 10.780089 11.772777 11.621965 10.443725 9.319232 30 C 10.267463 11.363525 11.376712 10.291144 9.073511 31 C 8.911926 10.034648 10.110673 9.076480 7.823897 32 H 7.867472 8.299735 8.023369 7.273123 6.785137 33 H 9.013158 9.971213 10.031255 9.140880 8.092040 34 H 5.029536 5.920316 5.767781 4.661053 3.470599 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951190 8.567423 7.305161 6.340688 42 H 11.858649 12.838871 12.658546 11.460490 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956582 44 H 7.008907 8.164287 8.484998 7.726830 6.498057 45 H 5.334536 6.432039 6.740162 6.042632 4.862024 46 H 6.414539 7.393460 7.255444 6.088997 4.861684 47 H 6.811014 7.960330 8.092217 7.109947 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506542 5.411265 6.186150 6.971270 7.045955 33 H 3.029882 3.510038 3.877428 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272327 9.073232 10.446630 11.099614 10.462026 38 H 9.975148 10.539342 11.924628 12.764105 12.310559 39 H 8.075049 8.096458 9.378551 10.519673 10.509926 40 H 5.840160 6.067113 7.410096 8.421886 8.264982 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257612 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207648 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829449 8.733365 8.487911 5.171036 5.219397 37 H 9.082584 8.327738 9.187031 5.558403 6.815496 38 H 10.966884 9.048674 10.807331 6.942569 8.936774 39 H 9.374140 7.326266 9.422386 4.961478 8.060637 40 H 7.073688 6.437679 7.516843 2.702923 5.604247 41 H 3.371253 5.057028 4.095696 3.176298 4.531469 42 H 3.392062 7.728199 4.621487 6.934235 6.071578 43 H 2.137780 7.850316 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055816 46 H 4.260038 7.310676 6.159199 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731763 9.991248 7.242781 5.377119 42 H 11.087191 12.184136 13.834684 11.494197 9.442582 43 H 9.715103 11.114762 13.068672 11.478336 9.188121 44 H 5.965659 7.011478 8.965223 8.253497 6.074768 45 H 4.771477 5.428503 7.244071 6.627503 4.575430 46 H 5.813912 6.860716 8.424548 6.308433 3.967550 47 H 5.432657 7.011766 8.900365 7.515211 5.116880 48 H 6.732060 8.111575 9.907312 8.017849 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523811 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911071 4.845061 48 H 3.563133 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573960254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029887464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000012 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2352 1272. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1611 1395. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000182 -0.000003035 -0.000001844 2 9 -0.000000491 -0.000001615 -0.000000947 3 9 0.000002146 0.000002610 0.000001273 4 8 0.000000660 0.000000780 0.000000286 5 7 -0.000002208 0.000000790 0.000000716 6 7 -0.000002056 0.000001321 0.000001337 7 7 -0.000002868 0.000002022 0.000001834 8 7 0.000000441 -0.000000890 -0.000000667 9 7 0.000000132 0.000001997 0.000001241 10 6 -0.000002732 0.000002438 0.000001967 11 6 -0.000002311 0.000001214 0.000001189 12 6 -0.000001472 -0.000000479 -0.000000030 13 6 0.000000160 -0.000000139 -0.000000142 14 6 0.000000761 -0.000001311 -0.000000942 15 6 0.000002293 -0.000001115 -0.000001086 16 6 0.000000294 -0.000001655 -0.000001138 17 6 -0.000000398 -0.000002509 -0.000001622 18 6 -0.000000015 -0.000001398 -0.000000777 19 6 0.000000071 0.000001466 0.000000847 20 6 0.000000040 -0.000000658 -0.000000406 21 6 -0.000000696 -0.000001024 -0.000000572 22 6 -0.000000550 -0.000000408 -0.000000150 23 6 0.000000056 0.000000721 0.000000494 24 6 0.000000786 0.000001101 0.000000617 25 6 0.000000789 0.000000396 0.000000131 26 6 0.000000489 0.000000177 0.000000056 27 6 0.000001255 0.000001236 0.000000533 28 6 0.000001360 0.000001590 0.000000802 29 6 0.000001151 0.000000834 0.000000326 30 6 0.000000503 -0.000000252 -0.000000257 31 6 0.000000067 -0.000000506 -0.000000364 32 1 -0.000003014 0.000003057 0.000002461 33 1 -0.000002308 0.000000685 0.000000860 34 1 0.000000581 0.000000396 0.000000276 35 1 0.000000335 -0.000001982 -0.000001330 36 1 -0.000000661 -0.000003135 -0.000001871 37 1 -0.000001295 -0.000001851 -0.000000963 38 1 -0.000001225 -0.000000643 -0.000000214 39 1 0.000001367 0.000001941 0.000000996 40 1 0.000001324 0.000000713 0.000000203 41 1 0.000001449 0.000001834 0.000000921 42 1 0.000001352 0.000001118 0.000000493 43 1 0.000000140 -0.000000840 -0.000000553 44 1 -0.000001854 -0.000001014 -0.000000370 45 1 -0.000001707 -0.000000605 -0.000000062 46 1 0.000002716 -0.000000442 -0.000000755 47 1 0.000002723 -0.000001955 -0.000001716 48 1 0.000002599 -0.000000973 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000030 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 3.77D-11 DEPred=-5.09D-12 R=-7.41D+00 Trust test=-7.41D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.51963084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 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2.11948 -0.00000 0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10986 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.960305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984564 6.706577 2 9 0 -2.013901 10.796818 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082879 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923562 7 7 0 2.699875 12.491265 4.453074 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263588 11.912351 10 6 0 3.051018 11.701035 5.500377 11 6 0 1.453044 12.115846 4.224253 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296840 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417074 10.052485 22 6 0 0.857223 5.852489 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251684 5.350560 8.964497 25 6 0 1.295001 5.914456 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024543 11.737383 5.970420 33 1 0 0.791151 12.502624 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104590 8.979829 37 1 0 -0.985639 6.851691 10.484775 38 1 0 0.697453 5.832039 11.965098 39 1 0 3.163566 4.934057 8.548898 40 1 0 1.454362 5.936678 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874439 45 1 0 -0.276058 10.079112 6.177955 46 1 0 -0.498531 6.482906 3.651314 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346507 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414363 3.857451 5.491189 2.828180 0.000000 6 N 5.918664 5.158675 6.044071 3.047586 1.349151 7 N 7.604248 5.267273 5.338007 4.417414 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619546 13.022889 8.918357 10.074957 10 C 7.199030 5.799406 5.911978 3.990907 2.080843 11 C 6.558805 3.964818 5.037616 3.754223 1.344717 12 C 4.052405 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802889 5.648843 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293927 19 C 8.184067 11.505282 12.133924 7.885541 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667906 10.762677 5.995793 6.960609 22 C 6.075047 9.888371 11.539432 6.874198 7.863136 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249896 9.820769 5.529118 7.077637 25 C 4.973003 7.936147 8.906646 4.399958 6.066408 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994057 6.873600 6.522668 4.708325 3.122848 33 H 6.728609 3.344499 4.855367 4.247169 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426878 8.677917 11.294877 6.499515 7.203615 38 H 6.776610 10.749748 12.579999 7.892962 8.702671 39 H 7.115643 9.692815 9.657543 5.724754 7.417942 40 H 4.911213 7.321516 7.914565 3.567135 5.593976 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108301 2.313100 6.128543 3.364951 2.072361 45 H 3.472939 3.844878 6.735543 2.717476 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927586 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083033 11.161485 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849493 0.000000 11 C 2.203381 1.322076 5.622094 11.240245 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879926 5.968653 17 C 5.997146 8.001866 2.305017 7.760174 7.317608 18 C 5.207995 7.321524 1.376173 6.856095 6.512310 19 C 8.153608 10.291449 6.471178 1.163359 9.006915 20 C 5.575686 7.805401 2.454857 5.389448 6.798419 21 C 6.462755 8.719628 3.724413 4.831541 7.648996 22 C 7.175667 9.430200 4.867730 3.509057 8.251544 23 C 7.107261 9.311234 5.075044 2.592278 8.082069 24 C 6.308725 8.458339 4.238823 3.509268 7.277884 25 C 5.492562 7.666719 2.858268 4.832167 6.595829 26 C 3.956521 4.229980 4.394268 11.252932 4.540603 27 C 4.285076 4.257634 5.156894 11.401960 4.591657 28 C 5.348991 4.780762 6.511810 12.710868 5.401270 29 C 6.049616 5.253056 7.185873 13.809295 6.093118 30 C 5.821916 5.226243 6.663021 13.695084 6.053928 31 C 4.845259 4.734377 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335917 9.550293 1.081672 33 H 3.230915 2.150446 6.104128 12.182907 3.146765 34 H 3.244098 4.993196 1.871397 8.084035 4.359060 35 H 5.084491 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893529 3.349020 7.722133 8.170941 37 H 6.824861 9.042634 4.066018 5.637493 8.040831 38 H 7.996017 10.236479 5.828107 3.490162 9.043064 39 H 6.581259 8.608263 4.881062 3.490926 7.422812 40 H 5.110987 7.163636 2.511486 5.648211 6.181760 41 H 4.071538 4.329649 4.902120 10.586247 4.387265 42 H 6.986702 5.958494 8.262183 14.807139 6.900434 43 H 6.627049 5.915863 7.425732 14.613901 6.837912 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591404 6.853684 2.959012 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809965 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781255 3.914684 4.691806 18 C 6.620007 4.331806 4.226513 3.661932 4.345186 19 C 10.282005 8.883466 8.850534 8.888886 9.227825 20 C 7.321860 5.299508 5.225499 4.916064 5.463555 21 C 8.296077 6.323456 6.462046 6.129622 6.763636 22 C 9.167534 7.399493 7.522732 7.323844 7.871838 23 C 9.170500 7.597958 7.554991 7.514543 7.902718 24 C 8.299207 6.772826 6.532833 6.569519 6.830925 25 C 7.332781 5.582694 5.284214 5.209738 5.523336 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821452 34 H 4.365950 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535376 6.468686 6.753617 6.299210 7.052410 38 H 9.998892 8.254129 8.482633 8.257794 8.857622 39 H 8.556082 7.242485 6.880337 7.045018 7.164365 40 H 6.799409 5.117500 4.578754 4.582177 4.735833 41 H 3.864722 3.802703 2.723000 3.875160 3.838159 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759476 7.928177 7.032814 8.803451 7.107666 33 H 5.676759 7.563825 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079768 4.953013 9.799767 6.063341 45 H 2.559328 3.872741 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517683 5.050024 47 H 2.702897 4.532628 4.420900 9.432834 5.596718 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520290 9.268235 8.057034 6.988832 28 C 10.013032 10.904581 10.627078 9.395076 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073515 31 C 8.911920 10.034643 10.110672 9.076484 7.823902 32 H 7.867489 8.299758 8.023407 7.273173 6.785183 33 H 9.013151 9.971211 10.031270 9.140908 8.092066 34 H 5.029530 5.920311 5.767780 4.661057 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951184 8.567421 7.305165 6.340693 42 H 11.858643 12.838865 12.658544 11.460494 10.359562 43 H 11.003386 12.152329 12.248317 11.207792 9.956586 44 H 7.008894 8.164277 8.484997 7.726836 6.498063 45 H 5.334526 6.432031 6.740162 6.042640 4.862033 46 H 6.414540 7.393458 7.255440 6.088990 4.861677 47 H 6.811017 7.960332 8.092214 7.109940 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411237 6.186114 6.971234 7.045927 33 H 3.029894 3.510059 3.877446 3.859462 3.416728 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272317 9.073222 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924618 12.764096 12.310551 39 H 8.075057 8.096466 9.378559 10.519681 10.509934 40 H 5.840170 6.067125 7.410107 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748934 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362672 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986977 4.937441 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733381 8.487898 5.171035 5.219397 37 H 9.082574 8.327744 9.187010 5.558393 6.815493 38 H 10.966876 9.048690 10.807321 6.942562 8.936772 39 H 9.374148 7.326328 9.422426 4.961485 8.060639 40 H 7.073697 6.437734 7.516881 2.702936 5.604248 41 H 3.371253 5.057002 4.095721 3.176298 4.531471 42 H 3.392062 7.728159 4.621494 6.934235 6.071580 43 H 2.137780 7.850289 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055820 46 H 4.260038 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991238 7.242789 5.377132 42 H 11.087191 12.184126 13.834675 11.494205 9.442592 43 H 9.715102 11.114752 13.068664 11.478343 9.188130 44 H 5.965647 7.011457 8.965209 8.253510 6.074782 45 H 4.771473 5.428485 7.244058 6.627516 4.575448 46 H 5.813916 6.860718 8.424548 6.308424 3.967539 47 H 5.432664 7.011774 8.900370 7.515199 5.116866 48 H 6.732063 8.111576 9.907311 8.017842 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539567 7.164287 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092635 4.758718 4.400694 47 H 4.916960 6.925608 6.014277 4.911067 4.845064 48 H 3.563138 5.188306 4.585999 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574679022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030605991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3051 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3051 809. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000240 -0.000002995 -0.000001914 2 9 -0.000000523 -0.000001593 -0.000000913 3 9 0.000002071 0.000002611 0.000001313 4 8 0.000000610 0.000000720 0.000000455 5 7 -0.000001912 0.000000690 0.000000769 6 7 -0.000002370 0.000001529 0.000001369 7 7 -0.000002915 0.000002294 0.000001833 8 7 0.000000468 -0.000000889 -0.000000604 9 7 0.000000144 0.000002003 0.000001260 10 6 -0.000002715 0.000002132 0.000001949 11 6 -0.000002393 0.000001069 0.000001072 12 6 -0.000001405 -0.000000268 0.000000063 13 6 0.000000072 -0.000000205 -0.000000117 14 6 0.000000774 -0.000001276 -0.000000980 15 6 0.000002295 -0.000001213 -0.000001194 16 6 0.000000392 -0.000001590 -0.000001065 17 6 -0.000000289 -0.000002581 -0.000001507 18 6 0.000000041 -0.000001378 -0.000000929 19 6 0.000000183 0.000001368 0.000000954 20 6 0.000000019 -0.000000659 -0.000000483 21 6 -0.000000676 -0.000001070 -0.000000517 22 6 -0.000000821 -0.000000291 -0.000000070 23 6 0.000000114 0.000000722 0.000000386 24 6 0.000000821 0.000001122 0.000000479 25 6 0.000000740 0.000000459 0.000000140 26 6 0.000000522 0.000000156 -0.000000020 27 6 0.000001091 0.000001255 0.000000644 28 6 0.000001561 0.000001548 0.000000662 29 6 0.000001096 0.000000837 0.000000359 30 6 0.000000391 -0.000000221 -0.000000205 31 6 0.000000234 -0.000000592 -0.000000390 32 1 -0.000002987 0.000003066 0.000002490 33 1 -0.000002273 0.000000665 0.000000846 34 1 0.000000518 0.000000516 0.000000106 35 1 0.000000374 -0.000002002 -0.000001322 36 1 -0.000000739 -0.000003130 -0.000001873 37 1 -0.000001293 -0.000001892 -0.000000957 38 1 -0.000001228 -0.000000674 -0.000000191 39 1 0.000001407 0.000001955 0.000000992 40 1 0.000001351 0.000000714 0.000000245 41 1 0.000001457 0.000001835 0.000000905 42 1 0.000001367 0.000001120 0.000000456 43 1 0.000000158 -0.000000834 -0.000000563 44 1 -0.000001821 -0.000001034 -0.000000287 45 1 -0.000001706 -0.000000659 -0.000000132 46 1 0.000002708 -0.000000436 -0.000000749 47 1 0.000002733 -0.000001927 -0.000001702 48 1 0.000002594 -0.000000977 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000035 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -1.73D-11 DEPred=-4.96D-12 R= 3.48D+00 Trust test= 3.48D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.46632296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -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 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.682866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706575 2 9 0 -2.013902 10.796828 2.824172 3 9 0 2.464211 9.475790 0.054675 4 8 0 1.049263 8.394193 4.507853 5 7 0 1.082886 11.160498 5.095212 6 7 0 2.109124 10.876171 5.923585 7 7 0 2.699900 12.491241 4.453087 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814895 4.263603 11.912354 10 6 0 3.051023 11.701020 5.500404 11 6 0 1.453071 12.115827 4.224251 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387621 8.322164 4.372803 15 6 0 -1.376699 7.099895 3.447590 16 6 0 -1.519711 7.874382 5.800287 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735899 11.210895 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089886 6.417055 10.052482 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034409 5.315565 10.349295 24 6 0 2.251700 5.350591 8.964500 25 6 0 1.295015 5.914484 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024541 11.737368 5.970462 33 1 0 0.791193 12.502600 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104579 8.979823 37 1 0 -0.985659 6.851651 10.484770 38 1 0 0.697435 5.832005 11.965094 39 1 0 3.163591 4.934107 8.548903 40 1 0 1.454385 5.936722 7.061482 41 1 0 1.972790 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885127 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975081 11.057001 4.874436 45 1 0 -0.276062 10.079115 6.177952 46 1 0 -0.498536 6.482911 3.651312 47 1 0 -2.273882 6.495026 3.601593 48 1 0 -1.346515 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414368 3.857457 5.491203 2.828173 0.000000 6 N 5.918657 5.158682 6.044110 3.047592 1.349151 7 N 7.604254 5.267289 5.338026 4.417398 2.190419 8 N 2.553787 5.229362 7.394254 2.726772 4.352093 9 N 9.344814 12.619546 13.022894 8.918359 10.074942 10 C 7.199027 5.799418 5.912019 3.990903 2.080843 11 C 6.558816 3.964831 5.037615 3.754204 1.344717 12 C 4.052413 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648834 2.946974 5.025208 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302496 9.520254 4.940033 5.875122 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505282 12.133929 7.885543 9.078206 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667913 10.762686 5.995802 6.960615 22 C 6.075046 9.888376 11.539442 6.874206 7.863138 23 C 6.759568 10.151874 11.111768 6.676145 7.916693 24 C 6.290302 9.249891 9.820764 5.529111 7.077608 25 C 4.973004 7.936141 8.906639 4.399950 6.066379 26 C 5.254860 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045412 30 C 6.926738 2.346904 3.614158 4.797022 4.627958 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994048 6.873613 6.522722 4.708325 3.122847 33 H 6.728628 3.344513 4.855339 4.247143 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237578 35 H 2.859032 2.265176 6.244492 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793492 37 H 4.426876 8.677930 11.294892 6.499529 7.203636 38 H 6.776609 10.749757 12.580013 7.892974 8.702683 39 H 7.115645 9.692805 9.657531 5.724741 7.417901 40 H 4.911216 7.321505 7.914549 3.567115 5.593931 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008080 43 H 7.368714 2.559799 4.514153 5.767061 5.364678 44 H 4.108317 2.313098 6.128544 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717477 2.046571 46 H 4.221828 4.646544 5.538139 2.604293 5.144469 47 H 3.518548 4.379209 6.626847 3.933374 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429571 6.390482 0.000000 9 N 9.083009 11.161447 7.616853 0.000000 10 C 1.321603 1.358164 5.710046 9.849456 0.000000 11 C 2.203381 1.322076 5.622082 11.240220 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342520 2.936185 9.932448 4.233660 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704540 6.833469 3.156241 10.327121 6.707393 16 C 4.711091 6.398083 1.304307 8.879928 5.968643 17 C 5.997135 8.001864 2.305017 7.760174 7.317597 18 C 5.207980 7.321511 1.376174 6.856096 6.512292 19 C 8.153584 10.291414 6.471179 1.163359 9.006878 20 C 5.575666 7.805380 2.454857 5.389449 6.798394 21 C 6.462750 8.719625 3.724415 4.831541 7.648987 22 C 7.175658 9.430190 4.867731 3.509057 8.251529 23 C 7.107238 9.311202 5.075045 2.592278 8.082035 24 C 6.308686 8.458287 4.238822 3.509268 7.277832 25 C 5.492523 7.666671 2.858267 4.832168 6.595780 26 C 3.956540 4.229989 4.394268 11.252935 4.540621 27 C 4.285105 4.257644 5.156893 11.401964 4.591684 28 C 5.349025 4.780782 6.511809 12.710872 5.401306 29 C 6.049647 5.253083 7.185871 13.809299 6.093154 30 C 5.821939 5.226269 6.663021 13.695086 6.053957 31 C 4.845276 4.734394 5.331328 12.482714 5.328044 32 H 2.100639 2.150681 6.335896 9.550245 1.081672 33 H 3.230915 2.150446 6.104119 12.182885 3.146765 34 H 3.244093 4.993177 1.871395 8.084038 4.359048 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861117 8.893529 3.349020 7.722134 8.170931 37 H 6.824869 9.042650 4.066021 5.637492 8.040838 38 H 7.996018 10.236481 5.828110 3.490161 9.043060 39 H 6.581209 8.608193 4.881061 3.490927 7.422744 40 H 5.110934 7.163572 2.511483 5.648211 6.181695 41 H 4.071568 4.329651 4.902118 10.586252 4.387289 42 H 6.986735 5.958524 8.262182 14.807143 6.900474 43 H 6.627070 5.915892 7.425732 14.613903 6.837941 44 H 3.262780 3.967375 4.052495 10.891576 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591409 6.853676 2.959015 9.579970 6.576259 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028823 6.809968 4.157436 11.270755 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781258 3.914684 4.691802 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281982 8.883464 8.850535 8.888888 9.227830 20 C 7.321848 5.299509 5.225501 4.916065 5.463557 21 C 8.296083 6.323469 6.462055 6.129625 6.763635 22 C 9.167534 7.399503 7.522740 7.323847 7.871838 23 C 9.170479 7.597957 7.554993 7.514545 7.902723 24 C 8.299168 6.772814 6.532828 6.569519 6.830932 25 C 7.332744 5.582681 5.284206 5.209737 5.523343 26 C 3.187050 2.502835 1.520207 2.534757 3.001355 27 C 3.557962 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493848 5.048854 4.347037 5.135730 5.138071 30 C 4.199804 4.366738 3.844403 4.425715 4.666132 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596032 7.552776 33 H 1.080664 2.847510 3.526871 4.801229 5.821443 34 H 4.365931 2.663780 1.921353 2.471824 3.048570 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685946 5.840076 4.953261 5.697625 37 H 8.535399 6.468710 6.753632 6.299215 7.052406 38 H 9.998902 8.254146 8.482644 8.257798 8.857621 39 H 8.556027 7.242464 6.880326 7.045017 7.164374 40 H 6.799355 5.117475 4.578739 4.582175 4.735844 41 H 3.864710 3.802707 2.723001 3.875157 3.838152 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862907 5.049458 4.694525 5.099561 5.379518 44 H 2.727595 1.090503 2.193518 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201822 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750648 8.692784 29 C 6.577139 8.977075 8.523888 12.808934 9.494790 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514052 6.830261 6.574604 11.406288 7.713078 32 H 6.759464 7.928159 7.032790 8.803405 7.107634 33 H 5.676759 7.563837 7.156548 11.194095 8.009231 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646338 6.839397 42 H 7.644925 10.048592 9.603846 13.824030 10.567394 43 H 6.510146 8.765873 8.639110 13.541962 9.826088 44 H 3.359001 5.079782 4.953021 9.799769 6.063346 45 H 2.559325 3.872746 3.486412 8.044743 4.415804 46 H 2.756281 4.797668 4.168665 8.517690 5.050027 47 H 2.702896 4.532621 4.420898 9.432838 5.596719 48 H 3.435155 5.726815 5.396808 10.189073 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849213 6.649383 27 C 8.626744 9.520298 9.268238 8.057029 6.988825 28 C 10.013041 10.904590 10.627080 9.395071 8.353976 29 C 10.780092 11.772779 11.621965 10.443724 9.319231 30 C 10.267465 11.363527 11.376713 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823896 32 H 7.867472 8.299734 8.023363 7.273111 6.785126 33 H 9.013162 9.971216 10.031253 9.140872 8.092033 34 H 5.029539 5.920318 5.767782 4.661052 3.470597 35 H 6.797985 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567424 7.305160 6.340686 42 H 11.858651 12.838873 12.658547 11.460488 10.359556 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008911 8.164290 8.484999 7.726827 6.498054 45 H 5.334541 6.432043 6.740162 6.042629 4.862020 46 H 6.414539 7.393460 7.255445 6.088999 4.861686 47 H 6.811012 7.960329 8.092217 7.109950 5.798132 48 H 7.817978 8.910327 8.888744 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411272 6.186160 6.971279 7.045962 33 H 3.029878 3.510033 3.877423 3.859451 3.416729 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272332 9.073236 10.446634 11.099618 10.462030 38 H 9.975151 10.539346 11.924631 12.764108 12.310563 39 H 8.075046 8.096455 9.378548 10.519670 10.509923 40 H 5.840156 6.067109 7.410091 8.421882 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960763 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785988 5.491123 5.257612 47 H 4.009169 4.748928 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362696 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986967 4.937419 0.000000 35 H 2.822265 7.099926 4.713166 3.478063 0.000000 36 H 7.829450 8.733363 8.487915 5.171036 5.219397 37 H 9.082588 8.327743 9.187040 5.558406 6.815498 38 H 10.966887 9.048677 10.807337 6.942572 8.936775 39 H 9.374137 7.326250 9.422374 4.961476 8.060637 40 H 7.073684 6.437664 7.516831 2.702918 5.604246 41 H 3.371253 5.057035 4.095690 3.176298 4.531468 42 H 3.392062 7.728208 4.621484 6.934235 6.071577 43 H 2.137780 7.850322 3.939596 6.552772 4.572899 44 H 2.797608 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055815 46 H 4.260038 7.310678 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745736 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991252 7.242777 5.377114 42 H 11.087191 12.184140 13.834688 11.494194 9.442578 43 H 9.715104 11.114766 13.068675 11.478333 9.188118 44 H 5.965662 7.011485 8.965229 8.253493 6.074762 45 H 4.771479 5.428511 7.244077 6.627498 4.575423 46 H 5.813911 6.860715 8.424548 6.308436 3.967554 47 H 5.432655 7.011763 8.900363 7.515214 5.116885 48 H 6.732059 8.111574 9.907312 8.017851 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067819 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911072 4.845060 48 H 3.563132 5.188298 4.585998 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573244082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029171359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2605. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2615 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2770 368. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 -0.000003034 -0.000001851 2 9 -0.000000465 -0.000001624 -0.000000965 3 9 0.000002175 0.000002605 0.000001250 4 8 0.000000641 0.000000788 0.000000256 5 7 -0.000002202 0.000000755 0.000000775 6 7 -0.000002072 0.000001362 0.000001214 7 7 -0.000002754 0.000002063 0.000001780 8 7 0.000000354 -0.000000865 -0.000000671 9 7 0.000000092 0.000002018 0.000001206 10 6 -0.000002771 0.000002396 0.000002071 11 6 -0.000002397 0.000001148 0.000001265 12 6 -0.000001441 -0.000000479 -0.000000033 13 6 0.000000195 -0.000000092 -0.000000165 14 6 0.000000736 -0.000001323 -0.000000931 15 6 0.000002302 -0.000001082 -0.000001062 16 6 0.000000378 -0.000001700 -0.000001116 17 6 -0.000000437 -0.000002501 -0.000001606 18 6 0.000000040 -0.000001390 -0.000000853 19 6 0.000000160 0.000001422 0.000000918 20 6 0.000000042 -0.000000668 -0.000000368 21 6 -0.000000709 -0.000001009 -0.000000607 22 6 -0.000000524 -0.000000427 -0.000000145 23 6 -0.000000009 0.000000753 0.000000473 24 6 0.000000781 0.000001109 0.000000592 25 6 0.000000790 0.000000388 0.000000131 26 6 0.000000472 0.000000184 0.000000062 27 6 0.000001251 0.000001237 0.000000540 28 6 0.000001343 0.000001576 0.000000850 29 6 0.000001143 0.000000852 0.000000297 30 6 0.000000504 -0.000000254 -0.000000245 31 6 0.000000058 -0.000000518 -0.000000332 32 1 -0.000003005 0.000003073 0.000002448 33 1 -0.000002322 0.000000706 0.000000827 34 1 0.000000604 0.000000368 0.000000303 35 1 0.000000330 -0.000001985 -0.000001336 36 1 -0.000000652 -0.000003144 -0.000001854 37 1 -0.000001297 -0.000001849 -0.000000962 38 1 -0.000001221 -0.000000649 -0.000000206 39 1 0.000001372 0.000001940 0.000001008 40 1 0.000001321 0.000000721 0.000000205 41 1 0.000001449 0.000001834 0.000000917 42 1 0.000001353 0.000001118 0.000000491 43 1 0.000000138 -0.000000840 -0.000000554 44 1 -0.000001856 -0.000001018 -0.000000384 45 1 -0.000001711 -0.000000578 -0.000000072 46 1 0.000002713 -0.000000444 -0.000000759 47 1 0.000002720 -0.000001965 -0.000001721 48 1 0.000002600 -0.000000977 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000032 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 1.36D-12 DEPred=-8.68D-12 R=-1.57D-01 Trust test=-1.57D-01 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.64372109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.142433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824169 3 9 0 2.464224 9.475801 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923567 7 7 0 2.699881 12.491259 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263592 11.912351 10 6 0 3.051020 11.701031 5.500382 11 6 0 1.453050 12.115841 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376695 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296837 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089878 6.417068 10.052484 22 6 0 0.857221 5.852484 10.892013 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251688 5.350569 8.964498 25 6 0 1.295004 5.914464 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323247 2.033710 28 6 0 1.350987 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737379 5.970429 33 1 0 0.791161 12.502619 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956946 4.125578 36 1 0 -2.739526 7.104586 8.979827 37 1 0 -0.985645 6.851679 10.484773 38 1 0 0.697448 5.832029 11.965097 39 1 0 3.163573 4.934071 8.548899 40 1 0 1.454368 5.936691 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 -0.975086 11.056994 4.874438 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495022 3.601593 48 1 0 -1.346510 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414365 3.857453 5.491192 2.828178 0.000000 6 N 5.918663 5.158677 6.044079 3.047587 1.349151 7 N 7.604251 5.267277 5.338011 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074953 10 C 7.199031 5.799408 5.911987 3.990906 2.080843 11 C 6.558809 3.964821 5.037616 3.754219 1.344717 12 C 4.052408 3.005696 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744834 3.802890 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302494 9.520255 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667908 10.762679 5.995796 6.960611 22 C 6.075047 9.888373 11.539434 6.874200 7.863137 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249895 9.820767 5.529116 7.077629 25 C 4.973003 7.936145 8.906643 4.399955 6.066400 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994056 6.873603 6.522679 4.708324 3.122848 33 H 6.728615 3.344502 4.855361 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001379 6.793491 37 H 4.426877 8.677921 11.294881 6.499519 7.203622 38 H 6.776610 10.749750 12.580003 7.892965 8.702675 39 H 7.115644 9.692812 9.657539 5.724750 7.417931 40 H 4.911214 7.321513 7.914560 3.567129 5.593964 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108306 2.313099 6.128542 3.364951 2.072361 45 H 3.472941 3.844877 6.735544 2.717477 2.046572 46 H 4.221832 4.646542 5.538146 2.604292 5.144472 47 H 3.518554 4.379206 6.626855 3.933374 5.938470 48 H 4.646109 3.475036 4.927585 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083027 11.161476 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849484 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711099 6.398087 1.304306 8.879927 5.968651 17 C 5.997144 8.001866 2.305017 7.760174 7.317606 18 C 5.207992 7.321521 1.376173 6.856095 6.512306 19 C 8.153602 10.291441 6.471179 1.163359 9.006906 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462755 8.719629 3.724413 4.831542 7.648995 22 C 7.175666 9.430198 4.867730 3.509057 8.251541 23 C 7.107255 9.311226 5.075044 2.592278 8.082061 24 C 6.308715 8.458325 4.238823 3.509268 7.277870 25 C 5.492552 7.666706 2.858268 4.832168 6.595817 26 C 3.956525 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257636 5.156893 11.401961 4.591663 28 C 5.348998 4.780766 6.511810 12.710868 5.401277 29 C 6.049623 5.253062 7.185872 13.809296 6.093125 30 C 5.821921 5.226248 6.663021 13.695084 6.053934 31 C 4.845262 4.734380 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550282 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861127 8.893530 3.349020 7.722133 8.170940 37 H 6.824865 9.042640 4.066019 5.637493 8.040835 38 H 7.996019 10.236481 5.828108 3.490162 9.043065 39 H 6.581245 8.608244 4.881062 3.490926 7.422794 40 H 5.110972 7.163619 2.511485 5.648211 6.181742 41 H 4.071544 4.329649 4.902119 10.586248 4.387270 42 H 6.986709 5.958500 8.262183 14.807140 6.900443 43 H 6.627054 5.915869 7.425732 14.613902 6.837918 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959013 9.579965 6.576259 47 H 6.617915 7.836975 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732663 4.781256 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.282000 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225499 4.916065 5.463556 21 C 8.296079 6.323459 6.462048 6.129623 6.763635 22 C 9.167535 7.399496 7.522734 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299197 6.772823 6.532831 6.569519 6.830927 25 C 7.332771 5.582690 5.284211 5.209738 5.523338 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081205 5.685941 5.840073 4.953262 5.697629 37 H 8.535383 6.468693 6.753621 6.299212 7.052409 38 H 9.998896 8.254134 8.482636 8.257795 8.857622 39 H 8.556067 7.242479 6.880334 7.045018 7.164368 40 H 6.799394 5.117493 4.578750 4.582176 4.735837 41 H 3.864719 3.802704 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830259 6.574603 11.406287 7.713077 32 H 6.759473 7.928174 7.032809 8.803440 7.107659 33 H 5.676759 7.563828 7.156548 11.194110 8.009237 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079772 4.953015 9.799768 6.063343 45 H 2.559328 3.872743 3.486411 8.044742 4.415803 46 H 2.756281 4.797671 4.168665 8.517685 5.050025 47 H 2.702897 4.532626 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949004 7.849216 6.649387 27 C 8.626737 9.520292 9.268235 8.057032 6.988830 28 C 10.013034 10.904583 10.627078 9.395074 8.353980 29 C 10.780086 11.772773 11.621963 10.443727 9.319235 30 C 10.267459 11.363522 11.376711 10.291145 9.073513 31 C 8.911922 10.034645 10.110672 9.076482 7.823900 32 H 7.867487 8.299754 8.023396 7.273157 6.785168 33 H 9.013154 9.971213 10.031266 9.140898 8.092057 34 H 5.029532 5.920312 5.767780 4.661055 3.470602 35 H 6.797983 8.064119 8.383643 7.524492 6.151325 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305163 6.340691 42 H 11.858645 12.838867 12.658544 11.460492 10.359560 43 H 11.003388 12.152331 12.248317 11.207791 9.956584 44 H 7.008899 8.164281 8.484997 7.726833 6.498061 45 H 5.334531 6.432034 6.740162 6.042637 4.862030 46 H 6.414540 7.393459 7.255442 6.088993 4.861680 47 H 6.811016 7.960331 8.092215 7.109943 5.798125 48 H 7.817978 8.910326 8.888741 7.764262 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411245 6.186123 6.971243 7.045934 33 H 3.029890 3.510053 3.877441 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289872 9.586883 10.019057 9.199671 37 H 8.272321 9.073226 10.446623 11.099607 10.462020 38 H 9.975142 10.539336 11.924621 12.764099 12.310554 39 H 8.075054 8.096462 9.378555 10.519678 10.509930 40 H 5.840166 6.067120 7.410102 8.421892 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785993 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986975 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733378 8.487903 5.171035 5.219397 37 H 9.082578 8.327746 9.187019 5.558397 6.815494 38 H 10.966879 9.048689 10.807326 6.942564 8.936773 39 H 9.374144 7.326307 9.422413 4.961482 8.060638 40 H 7.073693 6.437715 7.516868 2.702930 5.604248 41 H 3.371253 5.057009 4.095714 3.176298 4.531471 42 H 3.392062 7.728169 4.621492 6.934235 6.071579 43 H 2.137780 7.850296 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055819 46 H 4.260038 7.310676 6.159208 2.615240 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963954 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731757 9.991242 7.242785 5.377126 42 H 11.087191 12.184130 13.834679 11.494201 9.442588 43 H 9.715103 11.114756 13.068667 11.478340 9.188126 44 H 5.965652 7.011465 8.965215 8.253505 6.074776 45 H 4.771475 5.428492 7.244064 6.627511 4.575441 46 H 5.813914 6.860717 8.424548 6.308427 3.967544 47 H 5.432661 7.011771 8.900368 7.515204 5.116872 48 H 6.732062 8.111575 9.907311 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773146 0.000000 46 H 3.523815 6.455023 6.092634 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845063 48 H 3.563137 5.188304 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574317259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030244294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1327 706. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000237 -0.000002998 -0.000001914 2 9 -0.000000526 -0.000001596 -0.000000914 3 9 0.000002073 0.000002614 0.000001312 4 8 0.000000593 0.000000719 0.000000445 5 7 -0.000001892 0.000000612 0.000000846 6 7 -0.000002421 0.000001547 0.000001306 7 7 -0.000002823 0.000002286 0.000001891 8 7 0.000000456 -0.000000880 -0.000000623 9 7 0.000000185 0.000001979 0.000001296 10 6 -0.000002710 0.000002169 0.000001910 11 6 -0.000002439 0.000001069 0.000001079 12 6 -0.000001393 -0.000000252 0.000000068 13 6 0.000000101 -0.000000204 -0.000000115 14 6 0.000000758 -0.000001295 -0.000000974 15 6 0.000002300 -0.000001200 -0.000001185 16 6 0.000000414 -0.000001590 -0.000001064 17 6 -0.000000334 -0.000002569 -0.000001493 18 6 0.000000040 -0.000001369 -0.000000965 19 6 -0.000000047 0.000001505 0.000000750 20 6 0.000000026 -0.000000668 -0.000000458 21 6 -0.000000677 -0.000001069 -0.000000469 22 6 -0.000000672 -0.000000364 -0.000000115 23 6 0.000000190 0.000000676 0.000000459 24 6 0.000000813 0.000001110 0.000000634 25 6 0.000000795 0.000000425 0.000000133 26 6 0.000000513 0.000000160 -0.000000016 27 6 0.000001092 0.000001258 0.000000639 28 6 0.000001568 0.000001541 0.000000672 29 6 0.000001084 0.000000846 0.000000357 30 6 0.000000395 -0.000000223 -0.000000205 31 6 0.000000239 -0.000000595 -0.000000391 32 1 -0.000002999 0.000003064 0.000002481 33 1 -0.000002293 0.000000677 0.000000822 34 1 0.000000523 0.000000512 0.000000110 35 1 0.000000371 -0.000002003 -0.000001325 36 1 -0.000000729 -0.000003135 -0.000001869 37 1 -0.000001302 -0.000001879 -0.000000963 38 1 -0.000001241 -0.000000661 -0.000000216 39 1 0.000001376 0.000001966 0.000000986 40 1 0.000001338 0.000000719 0.000000229 41 1 0.000001459 0.000001835 0.000000904 42 1 0.000001369 0.000001120 0.000000455 43 1 0.000000158 -0.000000835 -0.000000564 44 1 -0.000001820 -0.000001037 -0.000000294 45 1 -0.000001711 -0.000000648 -0.000000133 46 1 0.000002708 -0.000000438 -0.000000750 47 1 0.000002733 -0.000001928 -0.000001704 48 1 0.000002595 -0.000000977 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000030 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -6.37D-12 DEPred=-5.14D-12 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.59158966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10987 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D12 -3.05390 -0.00000 0.00000 -0.00000 -0.00000 -3.05390 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09594 D14 -1.55408 -0.00000 0.00000 -0.00001 -0.00001 -1.55409 D15 2.58968 -0.00000 0.00000 -0.00002 -0.00002 2.58967 D16 0.54081 -0.00000 0.00000 -0.00002 -0.00002 0.54080 D17 1.48016 -0.00000 0.00000 -0.00001 -0.00001 1.48015 D18 -0.65927 -0.00000 0.00000 -0.00001 -0.00001 -0.65928 D19 -2.70813 -0.00000 0.00000 -0.00001 -0.00001 -2.70815 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13477 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00000 0.00000 0.00000 0.00665 D25 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.243466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475790 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095212 6 7 0 2.109123 10.876170 5.923586 7 7 0 2.699902 12.491240 4.453088 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814896 4.263605 11.912353 10 6 0 3.051024 11.701019 5.500405 11 6 0 1.453072 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376699 7.099895 3.447590 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201391 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417054 10.052482 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251700 5.350593 8.964500 25 6 0 1.295015 5.914485 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737365 5.970463 33 1 0 0.791194 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125579 36 1 0 -2.739529 7.104578 8.979823 37 1 0 -0.985660 6.851650 10.484769 38 1 0 0.697435 5.832004 11.965094 39 1 0 3.163592 4.934110 8.548903 40 1 0 1.454386 5.936724 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857458 5.491203 2.828173 0.000000 6 N 5.918657 5.158682 6.044110 3.047592 1.349151 7 N 7.604255 5.267290 5.338026 4.417398 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022893 8.918359 10.074940 10 C 7.199027 5.799419 5.912019 3.990903 2.080843 11 C 6.558817 3.964832 5.037615 3.754204 1.344717 12 C 4.052414 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184067 11.505281 12.133928 7.885543 9.078204 20 C 3.979944 7.583908 9.423987 4.683237 5.988811 21 C 4.700435 8.667913 10.762686 5.995803 6.960615 22 C 6.075046 9.888377 11.539441 6.874206 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916691 24 C 6.290302 9.249890 9.820763 5.529111 7.077606 25 C 4.973005 7.936141 8.906638 4.399949 6.066377 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994048 6.873614 6.522722 4.708324 3.122847 33 H 6.728630 3.344514 4.855339 4.247143 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677930 11.294892 6.499530 7.203636 38 H 6.776609 10.749757 12.580013 7.892974 8.702682 39 H 7.115645 9.692804 9.657530 5.724740 7.417898 40 H 4.911216 7.321505 7.914548 3.567114 5.593928 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364679 44 H 4.108319 2.313098 6.128543 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717478 2.046571 46 H 4.221828 4.646544 5.538139 2.604293 5.144469 47 H 3.518547 4.379209 6.626847 3.933374 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429570 6.390481 0.000000 9 N 9.083007 11.161444 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849452 0.000000 11 C 2.203381 1.322076 5.622081 11.240218 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342519 2.936185 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711091 6.398082 1.304306 8.879927 5.968643 17 C 5.997134 8.001864 2.305017 7.760174 7.317597 18 C 5.207979 7.321510 1.376174 6.856096 6.512291 19 C 8.153582 10.291411 6.471179 1.163359 9.006874 20 C 5.575664 7.805378 2.454857 5.389448 6.798392 21 C 6.462749 8.719625 3.724415 4.831541 7.648986 22 C 7.175657 9.430189 4.867731 3.509057 8.251527 23 C 7.107235 9.311199 5.075045 2.592278 8.082032 24 C 6.308683 8.458284 4.238822 3.509268 7.277828 25 C 5.492521 7.666668 2.858267 4.832168 6.595777 26 C 3.956540 4.229989 4.394267 11.252934 4.540621 27 C 4.285105 4.257644 5.156892 11.401963 4.591684 28 C 5.349026 4.780782 6.511809 12.710871 5.401306 29 C 6.049648 5.253084 7.185871 13.809298 6.093155 30 C 5.821940 5.226270 6.663021 13.695086 6.053958 31 C 4.845276 4.734395 5.331328 12.482713 5.328044 32 H 2.100639 2.150681 6.335895 9.550241 1.081672 33 H 3.230915 2.150446 6.104119 12.182883 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359047 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861117 8.893529 3.349020 7.722134 8.170931 37 H 6.824869 9.042650 4.066021 5.637492 8.040838 38 H 7.996017 10.236480 5.828110 3.490161 9.043058 39 H 6.581205 8.608189 4.881061 3.490927 7.422739 40 H 5.110931 7.163568 2.511483 5.648211 6.181691 41 H 4.071568 4.329650 4.902118 10.586251 4.387289 42 H 6.986736 5.958525 8.262182 14.807142 6.900475 43 H 6.627071 5.915893 7.425731 14.613903 6.837942 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591408 6.853676 2.959015 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028823 6.809968 4.157436 11.270755 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732669 4.781259 3.914684 4.691802 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281980 8.883463 8.850535 8.888887 9.227830 20 C 7.321847 5.299509 5.225501 4.916065 5.463557 21 C 8.296082 6.323469 6.462055 6.129625 6.763635 22 C 9.167533 7.399503 7.522740 7.323847 7.871839 23 C 9.170477 7.597957 7.554992 7.514545 7.902723 24 C 8.299165 6.772813 6.532827 6.569519 6.830933 25 C 7.332742 5.582680 5.284206 5.209738 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493849 5.048854 4.347037 5.135730 5.138071 30 C 4.199805 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365931 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535400 6.468711 6.753632 6.299215 7.052406 38 H 9.998902 8.254146 8.482645 8.257798 8.857621 39 H 8.556023 7.242463 6.880325 7.045017 7.164375 40 H 6.799352 5.117473 4.578738 4.582175 4.735845 41 H 3.864710 3.802707 2.723001 3.875157 3.838152 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862908 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713078 32 H 6.759463 7.928159 7.032789 8.803400 7.107632 33 H 5.676760 7.563838 7.156548 11.194094 8.009231 34 H 2.412188 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359002 5.079783 4.953022 9.799768 6.063347 45 H 2.559325 3.872747 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517690 5.050027 47 H 2.702896 4.532621 4.420898 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189073 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057028 6.988824 28 C 10.013041 10.904589 10.627080 9.395070 8.353976 29 C 10.780092 11.772779 11.621965 10.443723 9.319230 30 C 10.267466 11.363527 11.376712 10.291142 9.073508 31 C 8.911928 10.034651 10.110673 9.076478 7.823895 32 H 7.867471 8.299732 8.023359 7.273107 6.785123 33 H 9.013162 9.971215 10.031252 9.140870 8.092031 34 H 5.029539 5.920318 5.767781 4.661051 3.470596 35 H 6.797985 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567423 7.305159 6.340685 42 H 11.858651 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008912 8.164291 8.484999 7.726827 6.498054 45 H 5.334542 6.432043 6.740162 6.042629 4.862020 46 H 6.414539 7.393460 7.255446 6.089000 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798133 48 H 7.817979 8.910327 8.888745 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411272 6.186160 6.971279 7.045963 33 H 3.029878 3.510032 3.877423 3.859452 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975151 10.539346 11.924631 12.764108 12.310563 39 H 8.075045 8.096453 9.378547 10.519669 10.509923 40 H 5.840155 6.067107 7.410090 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986966 4.937419 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829450 8.733362 8.487916 5.171036 5.219397 37 H 9.082588 8.327743 9.187041 5.558407 6.815498 38 H 10.966887 9.048675 10.807337 6.942572 8.936775 39 H 9.374137 7.326245 9.422372 4.961475 8.060636 40 H 7.073684 6.437660 7.516829 2.702916 5.604246 41 H 3.371253 5.057035 4.095689 3.176298 4.531469 42 H 3.392062 7.728210 4.621485 6.934235 6.071577 43 H 2.137780 7.850323 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613897 3.792836 2.552914 3.055814 46 H 4.260037 7.310677 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242776 5.377113 42 H 11.087191 12.184141 13.834688 11.494193 9.442578 43 H 9.715104 11.114767 13.068675 11.478332 9.188118 44 H 5.965664 7.011487 8.965230 8.253492 6.074762 45 H 4.771480 5.428512 7.244077 6.627497 4.575422 46 H 5.813911 6.860715 8.424548 6.308437 3.967555 47 H 5.432655 7.011762 8.900363 7.515216 5.116886 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510142 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911072 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573622658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029549937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000194 -0.000003037 -0.000001850 2 9 -0.000000486 -0.000001617 -0.000000952 3 9 0.000002151 0.000002610 0.000001267 4 8 0.000000640 0.000000780 0.000000274 5 7 -0.000002169 0.000000758 0.000000752 6 7 -0.000002089 0.000001350 0.000001279 7 7 -0.000002815 0.000002046 0.000001824 8 7 0.000000409 -0.000000888 -0.000000648 9 7 0.000000101 0.000002014 0.000001215 10 6 -0.000002740 0.000002411 0.000002004 11 6 -0.000002371 0.000001190 0.000001209 12 6 -0.000001458 -0.000000467 -0.000000021 13 6 0.000000193 -0.000000129 -0.000000147 14 6 0.000000743 -0.000001326 -0.000000941 15 6 0.000002301 -0.000001097 -0.000001077 16 6 0.000000331 -0.000001659 -0.000001132 17 6 -0.000000415 -0.000002507 -0.000001606 18 6 0.000000013 -0.000001392 -0.000000822 19 6 0.000000200 0.000001393 0.000000955 20 6 0.000000035 -0.000000664 -0.000000381 21 6 -0.000000717 -0.000001007 -0.000000601 22 6 -0.000000599 -0.000000389 -0.000000129 23 6 0.000000011 0.000000744 0.000000471 24 6 0.000000790 0.000001111 0.000000538 25 6 0.000000776 0.000000399 0.000000118 26 6 0.000000480 0.000000182 0.000000058 27 6 0.000001252 0.000001239 0.000000531 28 6 0.000001362 0.000001580 0.000000821 29 6 0.000001142 0.000000844 0.000000318 30 6 0.000000505 -0.000000253 -0.000000254 31 6 0.000000070 -0.000000514 -0.000000355 32 1 -0.000003013 0.000003064 0.000002454 33 1 -0.000002312 0.000000691 0.000000845 34 1 0.000000589 0.000000389 0.000000282 35 1 0.000000332 -0.000001983 -0.000001334 36 1 -0.000000652 -0.000003141 -0.000001869 37 1 -0.000001290 -0.000001854 -0.000000965 38 1 -0.000001222 -0.000000649 -0.000000198 39 1 0.000001381 0.000001935 0.000001002 40 1 0.000001323 0.000000718 0.000000209 41 1 0.000001450 0.000001833 0.000000918 42 1 0.000001353 0.000001117 0.000000492 43 1 0.000000139 -0.000000840 -0.000000553 44 1 -0.000001855 -0.000001018 -0.000000376 45 1 -0.000001713 -0.000000591 -0.000000065 46 1 0.000002715 -0.000000444 -0.000000757 47 1 0.000002722 -0.000001958 -0.000001718 48 1 0.000002599 -0.000000974 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000027 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 9.09D-13 DEPred=-5.24D-12 R=-1.73D-01 Trust test=-1.73D-01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.33809139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 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0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.572940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464224 9.475800 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923567 7 7 0 2.699882 12.491258 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263593 11.912351 10 6 0 3.051020 11.701030 5.500383 11 6 0 1.453052 12.115841 4.224252 12 6 0 -0.144420 10.404215 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296837 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089879 6.417067 10.052484 22 6 0 0.857220 5.852483 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251689 5.350571 8.964498 25 6 0 1.295005 5.914466 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203944 9.323246 2.033709 28 6 0 1.350987 9.800105 0.739062 29 6 0 0.394717 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737378 5.970430 33 1 0 0.791163 12.502618 3.462582 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104585 8.979827 37 1 0 -0.985646 6.851676 10.484773 38 1 0 0.697447 5.832026 11.965097 39 1 0 3.163574 4.934075 8.548900 40 1 0 1.454370 5.936694 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 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6.302495 9.520255 4.940033 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505281 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667909 10.762679 5.995796 6.960612 22 C 6.075047 9.888373 11.539435 6.874201 7.863138 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249894 9.820766 5.529115 7.077628 25 C 4.973003 7.936145 8.906643 4.399955 6.066399 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572526 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994056 6.873603 6.522680 4.708324 3.122848 33 H 6.728616 3.344502 4.855360 4.247162 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793492 37 H 4.426877 8.677922 11.294882 6.499520 7.203624 38 H 6.776610 10.749751 12.580003 7.892966 8.702677 39 H 7.115644 9.692811 9.657538 5.724749 7.417928 40 H 4.911214 7.321512 7.914559 3.567127 5.593961 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368714 2.559799 4.514153 5.767060 5.364669 44 H 4.108307 2.313099 6.128542 3.364951 2.072361 45 H 3.472942 3.844877 6.735545 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144471 47 H 3.518554 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390494 0.000000 9 N 9.083026 11.161474 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849482 0.000000 11 C 2.203381 1.322076 5.622090 11.240238 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268308 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711098 6.398087 1.304306 8.879927 5.968650 17 C 5.997145 8.001867 2.305017 7.760174 7.317607 18 C 5.207992 7.321521 1.376173 6.856095 6.512306 19 C 8.153601 10.291439 6.471179 1.163359 9.006904 20 C 5.575681 7.805395 2.454857 5.389448 6.798412 21 C 6.462756 8.719630 3.724413 4.831541 7.648996 22 C 7.175666 9.430199 4.867730 3.509057 8.251542 23 C 7.107255 9.311225 5.075044 2.592278 8.082060 24 C 6.308713 8.458323 4.238823 3.509268 7.277868 25 C 5.492550 7.666704 2.858268 4.832167 6.595814 26 C 3.956526 4.229982 4.394268 11.252932 4.540607 27 C 4.285083 4.257636 5.156893 11.401961 4.591663 28 C 5.348999 4.780766 6.511810 12.710868 5.401278 29 C 6.049624 5.253062 7.185872 13.809296 6.093126 30 C 5.821921 5.226249 6.663021 13.695084 6.053935 31 C 4.845263 4.734381 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550280 1.081672 33 H 3.230915 2.150446 6.104126 12.182900 3.146765 34 H 3.244096 4.993190 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924845 6.118859 36 H 6.861127 8.893531 3.349020 7.722133 8.170941 37 H 6.824867 9.042642 4.066019 5.637492 8.040837 38 H 7.996020 10.236483 5.828108 3.490162 9.043066 39 H 6.581242 8.608240 4.881062 3.490926 7.422790 40 H 5.110969 7.163615 2.511485 5.648211 6.181738 41 H 4.071545 4.329648 4.902119 10.586247 4.387270 42 H 6.986710 5.958501 8.262183 14.807140 6.900444 43 H 6.627054 5.915870 7.425732 14.613902 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959013 9.579966 6.576259 47 H 6.617915 7.836974 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732664 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225500 4.916065 5.463556 21 C 8.296080 6.323461 6.462049 6.129623 6.763635 22 C 9.167535 7.399497 7.522734 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299195 6.772822 6.532831 6.569519 6.830927 25 C 7.332769 5.582689 5.284211 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365945 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685942 5.840074 4.953262 5.697628 37 H 8.535385 6.468695 6.753622 6.299212 7.052408 38 H 9.998897 8.254135 8.482637 8.257795 8.857622 39 H 8.556064 7.242477 6.880333 7.045018 7.164368 40 H 6.799391 5.117491 4.578748 4.582176 4.735837 41 H 3.864719 3.802704 2.723001 3.875160 3.838157 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862894 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760442 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715527 10.201820 6.704984 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692783 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044799 31 C 4.514052 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928174 7.032808 8.803438 7.107658 33 H 5.676759 7.563829 7.156549 11.194109 8.009237 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824475 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567394 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079773 4.953016 9.799768 6.063343 45 H 2.559328 3.872744 3.486411 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532626 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189070 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999526 8.949004 7.849216 6.649386 27 C 8.626738 9.520292 9.268235 8.057031 6.988829 28 C 10.013035 10.904583 10.627078 9.395074 8.353980 29 C 10.780086 11.772774 11.621963 10.443726 9.319234 30 C 10.267460 11.363522 11.376711 10.291145 9.073512 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867487 8.299754 8.023395 7.273154 6.785165 33 H 9.013155 9.971214 10.031265 9.140897 8.092055 34 H 5.029533 5.920313 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305162 6.340690 42 H 11.858646 12.838867 12.658544 11.460491 10.359559 43 H 11.003389 12.152332 12.248317 11.207790 9.956584 44 H 7.008900 8.164282 8.484998 7.726833 6.498060 45 H 5.334532 6.432035 6.740162 6.042637 4.862029 46 H 6.414540 7.393459 7.255442 6.088994 4.861680 47 H 6.811015 7.960331 8.092215 7.109943 5.798126 48 H 7.817978 8.910326 8.888741 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411246 6.186125 6.971245 7.045935 33 H 3.029890 3.510052 3.877440 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199671 37 H 8.272322 9.073227 10.446624 11.099608 10.462022 38 H 9.975143 10.539337 11.924622 12.764100 12.310555 39 H 8.075053 8.096461 9.378554 10.519677 10.509929 40 H 5.840164 6.067118 7.410100 8.421890 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002379 5.433433 48 H 2.665080 3.207652 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733378 8.487904 5.171035 5.219397 37 H 9.082579 8.327748 9.187021 5.558398 6.815495 38 H 10.966880 9.048690 10.807328 6.942565 8.936773 39 H 9.374143 7.326302 9.422410 4.961481 8.060638 40 H 7.073692 6.437711 7.516865 2.702929 5.604247 41 H 3.371253 5.057009 4.095713 3.176298 4.531471 42 H 3.392062 7.728171 4.621491 6.934235 6.071579 43 H 2.137780 7.850297 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055818 46 H 4.260038 7.310675 6.159208 2.615241 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621637 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731758 9.991242 7.242784 5.377125 42 H 11.087191 12.184131 13.834679 11.494200 9.442587 43 H 9.715103 11.114757 13.068668 11.478339 9.188125 44 H 5.965653 7.011468 8.965216 8.253503 6.074774 45 H 4.771476 5.428495 7.244065 6.627510 4.575439 46 H 5.813914 6.860717 8.424548 6.308428 3.967545 47 H 5.432661 7.011770 8.900368 7.515205 5.116873 48 H 6.732062 8.111575 9.907311 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845063 48 H 3.563137 5.188303 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574273030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030200074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 4.57D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3094 1479. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000243 -0.000002997 -0.000001911 2 9 -0.000000528 -0.000001596 -0.000000912 3 9 0.000002070 0.000002615 0.000001314 4 8 0.000000600 0.000000723 0.000000445 5 7 -0.000001917 0.000000618 0.000000833 6 7 -0.000002404 0.000001532 0.000001322 7 7 -0.000002841 0.000002270 0.000001894 8 7 0.000000459 -0.000000889 -0.000000601 9 7 0.000000136 0.000002008 0.000001252 10 6 -0.000002708 0.000002191 0.000001895 11 6 -0.000002406 0.000001086 0.000001079 12 6 -0.000001403 -0.000000264 0.000000063 13 6 0.000000096 -0.000000206 -0.000000113 14 6 0.000000764 -0.000001290 -0.000000978 15 6 0.000002299 -0.000001206 -0.000001186 16 6 0.000000409 -0.000001593 -0.000001063 17 6 -0.000000310 -0.000002575 -0.000001499 18 6 0.000000044 -0.000001370 -0.000000961 19 6 0.000000192 0.000001364 0.000000962 20 6 0.000000023 -0.000000666 -0.000000458 21 6 -0.000000681 -0.000001062 -0.000000526 22 6 -0.000000810 -0.000000296 -0.000000070 23 6 0.000000101 0.000000728 0.000000379 24 6 0.000000822 0.000001120 0.000000478 25 6 0.000000743 0.000000451 0.000000138 26 6 0.000000512 0.000000162 -0.000000013 27 6 0.000001098 0.000001256 0.000000638 28 6 0.000001568 0.000001544 0.000000666 29 6 0.000001086 0.000000844 0.000000360 30 6 0.000000397 -0.000000224 -0.000000209 31 6 0.000000237 -0.000000589 -0.000000393 32 1 -0.000002999 0.000003061 0.000002483 33 1 -0.000002294 0.000000675 0.000000827 34 1 0.000000521 0.000000511 0.000000113 35 1 0.000000369 -0.000002000 -0.000001324 36 1 -0.000000731 -0.000003132 -0.000001873 37 1 -0.000001289 -0.000001885 -0.000000958 38 1 -0.000001223 -0.000000670 -0.000000188 39 1 0.000001404 0.000001949 0.000000996 40 1 0.000001346 0.000000712 0.000000243 41 1 0.000001459 0.000001835 0.000000906 42 1 0.000001368 0.000001120 0.000000456 43 1 0.000000158 -0.000000835 -0.000000563 44 1 -0.000001821 -0.000001034 -0.000000296 45 1 -0.000001710 -0.000000652 -0.000000131 46 1 0.000002707 -0.000000437 -0.000000750 47 1 0.000002733 -0.000001928 -0.000001704 48 1 0.000002595 -0.000000976 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000029 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 4.27D-11 DEPred=-4.57D-12 R=-9.35D+00 Trust test=-9.35D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.37664380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.563505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984556 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475790 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095212 6 7 0 2.109124 10.876169 5.923586 7 7 0 2.699902 12.491240 4.453088 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814896 4.263605 11.912354 10 6 0 3.051024 11.701018 5.500405 11 6 0 1.453072 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099895 3.447590 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417054 10.052482 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251701 5.350593 8.964500 25 6 0 1.295015 5.914486 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128557 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737365 5.970463 33 1 0 0.791194 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739529 7.104577 8.979823 37 1 0 -0.985660 6.851650 10.484769 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163593 4.934111 8.548903 40 1 0 1.454386 5.936724 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885127 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495027 3.601593 48 1 0 -1.346516 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857458 5.491203 2.828173 0.000000 6 N 5.918658 5.158682 6.044109 3.047592 1.349151 7 N 7.604255 5.267290 5.338025 4.417398 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022893 8.918359 10.074940 10 C 7.199028 5.799419 5.912018 3.990903 2.080843 11 C 6.558818 3.964832 5.037615 3.754204 1.344717 12 C 4.052414 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078204 20 C 3.979944 7.583908 9.423987 4.683237 5.988811 21 C 4.700435 8.667913 10.762686 5.995803 6.960615 22 C 6.075046 9.888377 11.539442 6.874206 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916691 24 C 6.290302 9.249890 9.820763 5.529111 7.077605 25 C 4.973005 7.936140 8.906638 4.399949 6.066376 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994049 6.873614 6.522721 4.708324 3.122847 33 H 6.728630 3.344514 4.855339 4.247143 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677930 11.294892 6.499530 7.203637 38 H 6.776609 10.749757 12.580013 7.892974 8.702682 39 H 7.115645 9.692804 9.657530 5.724740 7.417897 40 H 4.911216 7.321505 7.914548 3.567114 5.593928 41 H 6.561618 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364679 44 H 4.108319 2.313098 6.128543 3.364951 2.072362 45 H 3.472944 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538139 2.604293 5.144469 47 H 3.518547 4.379209 6.626848 3.933374 5.938469 48 H 4.646105 3.475038 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429570 6.390481 0.000000 9 N 9.083006 11.161444 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849452 0.000000 11 C 2.203381 1.322076 5.622081 11.240218 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711091 6.398082 1.304306 8.879927 5.968643 17 C 5.997135 8.001864 2.305017 7.760174 7.317597 18 C 5.207979 7.321511 1.376173 6.856096 6.512291 19 C 8.153581 10.291411 6.471179 1.163359 9.006874 20 C 5.575664 7.805378 2.454857 5.389449 6.798392 21 C 6.462750 8.719625 3.724415 4.831541 7.648986 22 C 7.175657 9.430189 4.867731 3.509057 8.251527 23 C 7.107235 9.311199 5.075045 2.592278 8.082032 24 C 6.308683 8.458283 4.238822 3.509268 7.277827 25 C 5.492520 7.666668 2.858267 4.832168 6.595776 26 C 3.956540 4.229989 4.394267 11.252934 4.540621 27 C 4.285105 4.257643 5.156892 11.401963 4.591684 28 C 5.349025 4.780781 6.511809 12.710872 5.401306 29 C 6.049648 5.253083 7.185871 13.809298 6.093154 30 C 5.821939 5.226269 6.663021 13.695086 6.053958 31 C 4.845276 4.734395 5.331328 12.482713 5.328044 32 H 2.100639 2.150681 6.335895 9.550241 1.081672 33 H 3.230915 2.150446 6.104119 12.182883 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359047 35 H 5.084490 6.084806 3.317761 10.924846 6.118861 36 H 6.861117 8.893530 3.349020 7.722134 8.170932 37 H 6.824870 9.042651 4.066021 5.637492 8.040839 38 H 7.996017 10.236480 5.828110 3.490161 9.043059 39 H 6.581205 8.608189 4.881061 3.490927 7.422739 40 H 5.110930 7.163568 2.511483 5.648211 6.181691 41 H 4.071568 4.329650 4.902118 10.586251 4.387288 42 H 6.986736 5.958524 8.262182 14.807143 6.900474 43 H 6.627071 5.915893 7.425731 14.613903 6.837942 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591408 6.853676 2.959016 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732669 4.781259 3.914684 4.691802 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281980 8.883464 8.850535 8.888888 9.227830 20 C 7.321847 5.299509 5.225500 4.916065 5.463557 21 C 8.296082 6.323469 6.462055 6.129625 6.763635 22 C 9.167533 7.399503 7.522740 7.323847 7.871839 23 C 9.170477 7.597957 7.554992 7.514545 7.902723 24 C 8.299165 6.772813 6.532827 6.569519 6.830933 25 C 7.332742 5.582680 5.284206 5.209737 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185643 4.691622 3.804264 4.784176 4.697604 29 C 4.493849 5.048854 4.347037 5.135731 5.138071 30 C 4.199805 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365931 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685948 5.840076 4.953261 5.697625 37 H 8.535400 6.468711 6.753632 6.299215 7.052406 38 H 9.998902 8.254146 8.482645 8.257798 8.857621 39 H 8.556023 7.242462 6.880325 7.045017 7.164375 40 H 6.799351 5.117473 4.578738 4.582175 4.735845 41 H 3.864710 3.802706 2.723001 3.875157 3.838153 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862908 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713077 32 H 6.759464 7.928159 7.032789 8.803400 7.107632 33 H 5.676760 7.563839 7.156548 11.194094 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359002 5.079783 4.953022 9.799768 6.063347 45 H 2.559325 3.872747 3.486412 8.044743 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050027 47 H 2.702896 4.532621 4.420899 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057028 6.988824 28 C 10.013041 10.904589 10.627080 9.395070 8.353975 29 C 10.780092 11.772779 11.621965 10.443723 9.319230 30 C 10.267466 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034650 10.110673 9.076478 7.823895 32 H 7.867471 8.299732 8.023359 7.273106 6.785122 33 H 9.013162 9.971215 10.031252 9.140870 8.092031 34 H 5.029539 5.920318 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567423 7.305159 6.340685 42 H 11.858651 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008912 8.164291 8.484999 7.726826 6.498054 45 H 5.334542 6.432043 6.740162 6.042629 4.862020 46 H 6.414540 7.393460 7.255446 6.089000 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411272 6.186160 6.971279 7.045962 33 H 3.029878 3.510032 3.877423 3.859452 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975151 10.539346 11.924631 12.764108 12.310563 39 H 8.075045 8.096453 9.378547 10.519669 10.509922 40 H 5.840155 6.067107 7.410090 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362696 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986966 4.937419 0.000000 35 H 2.822265 7.099925 4.713167 3.478063 0.000000 36 H 7.829450 8.733363 8.487916 5.171036 5.219397 37 H 9.082588 8.327743 9.187041 5.558407 6.815498 38 H 10.966887 9.048676 10.807337 6.942572 8.936775 39 H 9.374136 7.326244 9.422371 4.961475 8.060637 40 H 7.073683 6.437659 7.516828 2.702916 5.604246 41 H 3.371253 5.057035 4.095689 3.176298 4.531469 42 H 3.392062 7.728209 4.621485 6.934235 6.071577 43 H 2.137780 7.850323 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613897 3.792836 2.552914 3.055814 46 H 4.260037 7.310677 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861946 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242776 5.377113 42 H 11.087191 12.184141 13.834688 11.494193 9.442577 43 H 9.715104 11.114767 13.068675 11.478332 9.188117 44 H 5.965664 7.011487 8.965230 8.253492 6.074761 45 H 4.771481 5.428512 7.244078 6.627497 4.575422 46 H 5.813911 6.860715 8.424548 6.308437 3.967555 47 H 5.432654 7.011762 8.900363 7.515216 5.116886 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916954 6.925602 6.014275 4.911072 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573525066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029452338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2730. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3119 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2730. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2413 609. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000191 -0.000003037 -0.000001849 2 9 -0.000000489 -0.000001615 -0.000000952 3 9 0.000002149 0.000002610 0.000001269 4 8 0.000000640 0.000000777 0.000000281 5 7 -0.000002167 0.000000748 0.000000763 6 7 -0.000002102 0.000001353 0.000001280 7 7 -0.000002808 0.000002053 0.000001838 8 7 0.000000412 -0.000000885 -0.000000660 9 7 0.000000110 0.000002009 0.000001223 10 6 -0.000002740 0.000002412 0.000001988 11 6 -0.000002369 0.000001185 0.000001201 12 6 -0.000001453 -0.000000455 -0.000000018 13 6 0.000000182 -0.000000132 -0.000000146 14 6 0.000000747 -0.000001323 -0.000000943 15 6 0.000002300 -0.000001103 -0.000001083 16 6 0.000000334 -0.000001655 -0.000001135 17 6 -0.000000416 -0.000002509 -0.000001599 18 6 0.000000005 -0.000001389 -0.000000822 19 6 0.000000127 0.000001435 0.000000891 20 6 0.000000040 -0.000000668 -0.000000382 21 6 -0.000000700 -0.000001017 -0.000000589 22 6 -0.000000556 -0.000000411 -0.000000141 23 6 0.000000020 0.000000741 0.000000468 24 6 0.000000792 0.000001104 0.000000600 25 6 0.000000783 0.000000396 0.000000133 26 6 0.000000485 0.000000180 0.000000054 27 6 0.000001244 0.000001239 0.000000538 28 6 0.000001370 0.000001579 0.000000813 29 6 0.000001140 0.000000843 0.000000320 30 6 0.000000499 -0.000000251 -0.000000252 31 6 0.000000078 -0.000000519 -0.000000359 32 1 -0.000003016 0.000003062 0.000002455 33 1 -0.000002315 0.000000693 0.000000841 34 1 0.000000585 0.000000394 0.000000275 35 1 0.000000335 -0.000001985 -0.000001333 36 1 -0.000000657 -0.000003140 -0.000001869 37 1 -0.000001294 -0.000001852 -0.000000962 38 1 -0.000001221 -0.000000649 -0.000000208 39 1 0.000001372 0.000001939 0.000001004 40 1 0.000001325 0.000000717 0.000000203 41 1 0.000001450 0.000001834 0.000000918 42 1 0.000001354 0.000001118 0.000000490 43 1 0.000000140 -0.000000840 -0.000000554 44 1 -0.000001851 -0.000001019 -0.000000371 45 1 -0.000001712 -0.000000594 -0.000000068 46 1 0.000002715 -0.000000443 -0.000000756 47 1 0.000002723 -0.000001956 -0.000001717 48 1 0.000002599 -0.000000974 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000026 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -4.82D-11 DEPred=-4.56D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.22352469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.237641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464223 9.475800 0.054685 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082882 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923568 7 7 0 2.699883 12.491257 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263594 11.912352 10 6 0 3.051021 11.701029 5.500384 11 6 0 1.453052 12.115840 4.224252 12 6 0 -0.144420 10.404215 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201391 7.296836 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735892 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089880 6.417066 10.052484 22 6 0 0.857220 5.852482 10.892013 23 6 0 2.034407 5.315559 10.349295 24 6 0 2.251690 5.350572 8.964498 25 6 0 1.295006 5.914467 8.134173 26 6 0 0.063131 9.644426 2.769080 27 6 0 1.203944 9.323246 2.033709 28 6 0 1.350987 9.800104 0.739062 29 6 0 0.394717 10.599314 0.128561 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737377 5.970430 33 1 0 0.791164 12.502617 3.462582 34 1 0 0.849608 7.941602 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104585 8.979827 37 1 0 -0.985647 6.851675 10.484773 38 1 0 0.697446 5.832025 11.965097 39 1 0 3.163575 4.934077 8.548900 40 1 0 1.454371 5.936695 7.061480 41 1 0 1.972796 8.705783 2.481430 42 1 0 0.543996 10.955179 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 -0.975085 11.056995 4.874438 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495023 3.601593 48 1 0 -1.346511 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414366 3.857453 5.491193 2.828178 0.000000 6 N 5.918664 5.158677 6.044081 3.047588 1.349151 7 N 7.604252 5.267278 5.338011 4.417409 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352100 9 N 9.344814 12.619546 13.022889 8.918357 10.074952 10 C 7.199031 5.799409 5.911989 3.990906 2.080843 11 C 6.558810 3.964821 5.037615 3.754218 1.344717 12 C 4.052409 3.005696 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744833 3.802890 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302495 9.520255 4.940033 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078216 20 C 3.979944 7.583908 9.423986 4.683237 5.988819 21 C 4.700435 8.667909 10.762680 5.995797 6.960613 22 C 6.075047 9.888373 11.539435 6.874201 7.863138 23 C 6.759568 10.151874 11.111765 6.676144 7.916702 24 C 6.290301 9.249894 9.820766 5.529115 7.077627 25 C 4.973003 7.936144 8.906642 4.399954 6.066398 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572526 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627950 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994056 6.873604 6.522681 4.708324 3.122848 33 H 6.728617 3.344503 4.855359 4.247162 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237585 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793492 37 H 4.426877 8.677922 11.294882 6.499520 7.203624 38 H 6.776610 10.749752 12.580004 7.892967 8.702677 39 H 7.115644 9.692811 9.657537 5.724748 7.417927 40 H 4.911214 7.321512 7.914558 3.567127 5.593959 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008070 43 H 7.368714 2.559799 4.514153 5.767060 5.364670 44 H 4.108308 2.313099 6.128542 3.364951 2.072361 45 H 3.472942 3.844876 6.735545 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144471 47 H 3.518553 4.379206 6.626854 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390493 0.000000 9 N 9.083025 11.161473 7.616852 0.000000 10 C 1.321603 1.358164 5.710058 9.849481 0.000000 11 C 2.203381 1.322076 5.622090 11.240237 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268308 4.342521 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711098 6.398087 1.304306 8.879927 5.968650 17 C 5.997145 8.001867 2.305017 7.760174 7.317607 18 C 5.207991 7.321521 1.376173 6.856096 6.512305 19 C 8.153600 10.291438 6.471179 1.163359 9.006903 20 C 5.575680 7.805395 2.454857 5.389448 6.798412 21 C 6.462756 8.719630 3.724413 4.831542 7.648996 22 C 7.175666 9.430199 4.867730 3.509057 8.251541 23 C 7.107254 9.311224 5.075044 2.592278 8.082059 24 C 6.308711 8.458321 4.238823 3.509268 7.277866 25 C 5.492549 7.666702 2.858268 4.832168 6.595812 26 C 3.956526 4.229982 4.394268 11.252932 4.540608 27 C 4.285083 4.257636 5.156893 11.401961 4.591664 28 C 5.349000 4.780766 6.511810 12.710868 5.401279 29 C 6.049625 5.253063 7.185872 13.809296 6.093127 30 C 5.821922 5.226250 6.663021 13.695084 6.053936 31 C 4.845263 4.734381 5.331328 12.482712 5.328029 32 H 2.100639 2.150680 6.335911 9.550278 1.081672 33 H 3.230915 2.150446 6.104126 12.182900 3.146765 34 H 3.244096 4.993190 1.871396 8.084035 4.359056 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861127 8.893531 3.349020 7.722133 8.170941 37 H 6.824867 9.042643 4.066019 5.637492 8.040837 38 H 7.996020 10.236483 5.828108 3.490162 9.043066 39 H 6.581240 8.608238 4.881062 3.490926 7.422787 40 H 5.110967 7.163613 2.511485 5.648211 6.181736 41 H 4.071545 4.329648 4.902119 10.586248 4.387271 42 H 6.986711 5.958501 8.262183 14.807140 6.900445 43 H 6.627055 5.915871 7.425732 14.613902 6.837920 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853681 2.959013 9.579966 6.576259 47 H 6.617915 7.836974 3.472763 10.541401 7.685211 48 H 6.028816 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732665 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281998 8.883465 8.850534 8.888886 9.227827 20 C 7.321857 5.299508 5.225500 4.916065 5.463556 21 C 8.296081 6.323461 6.462049 6.129623 6.763635 22 C 9.167535 7.399497 7.522735 7.323845 7.871838 23 C 9.170493 7.597958 7.554992 7.514543 7.902720 24 C 8.299193 6.772821 6.532831 6.569519 6.830928 25 C 7.332768 5.582689 5.284210 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691620 3.804263 4.784179 4.697608 29 C 4.493841 5.048851 4.347037 5.135732 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365945 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685942 5.840074 4.953262 5.697628 37 H 8.535386 6.468696 6.753623 6.299212 7.052408 38 H 9.998897 8.254136 8.482637 8.257795 8.857622 39 H 8.556062 7.242476 6.880332 7.045018 7.164369 40 H 6.799389 5.117490 4.578748 4.582176 4.735838 41 H 3.864718 3.802704 2.723001 3.875160 3.838157 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862894 5.049457 4.694525 5.099561 5.379518 44 H 2.727590 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988895 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715528 10.201820 6.704984 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692783 29 C 6.577140 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044799 31 C 4.514053 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928174 7.032808 8.803437 7.107657 33 H 5.676759 7.563830 7.156549 11.194109 8.009236 34 H 2.412190 4.131127 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824475 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567394 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358997 5.079774 4.953016 9.799768 6.063343 45 H 2.559328 3.872744 3.486411 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532625 4.420900 9.432836 5.596719 48 H 3.435155 5.726816 5.396808 10.189070 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999526 8.949004 7.849216 6.649386 27 C 8.626738 9.520292 9.268235 8.057031 6.988829 28 C 10.013035 10.904583 10.627078 9.395073 8.353980 29 C 10.780087 11.772774 11.621963 10.443726 9.319234 30 C 10.267460 11.363523 11.376711 10.291145 9.073512 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867487 8.299753 8.023394 7.273152 6.785163 33 H 9.013156 9.971214 10.031265 9.140896 8.092054 34 H 5.029533 5.920313 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261549 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951187 8.567421 7.305162 6.340690 42 H 11.858646 12.838868 12.658545 11.460491 10.359559 43 H 11.003389 12.152332 12.248317 11.207790 9.956583 44 H 7.008901 8.164282 8.484998 7.726832 6.498060 45 H 5.334532 6.432036 6.740162 6.042636 4.862028 46 H 6.414540 7.393459 7.255443 6.088994 4.861681 47 H 6.811015 7.960331 8.092215 7.109944 5.798126 48 H 7.817978 8.910326 8.888742 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506531 5.411246 6.186125 6.971246 7.045936 33 H 3.029890 3.510052 3.877440 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199672 37 H 8.272323 9.073227 10.446625 11.099609 10.462022 38 H 9.975144 10.539337 11.924623 12.764100 12.310556 39 H 8.075052 8.096461 9.378554 10.519676 10.509929 40 H 5.840164 6.067118 7.410100 8.421890 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491126 5.257613 47 H 4.009170 4.748933 5.679551 6.002379 5.433433 48 H 2.665080 3.207652 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362679 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937435 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829449 8.733378 8.487905 5.171036 5.219397 37 H 9.082579 8.327748 9.187022 5.558398 6.815495 38 H 10.966880 9.048690 10.807328 6.942565 8.936773 39 H 9.374143 7.326300 9.422408 4.961481 8.060638 40 H 7.073691 6.437708 7.516864 2.702928 5.604247 41 H 3.371253 5.057010 4.095713 3.176298 4.531471 42 H 3.392062 7.728172 4.621491 6.934235 6.071579 43 H 2.137780 7.850298 3.939589 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055818 46 H 4.260038 7.310675 6.159207 2.615241 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621637 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731758 9.991243 7.242784 5.377124 42 H 11.087191 12.184131 13.834680 11.494200 9.442586 43 H 9.715103 11.114758 13.068668 11.478339 9.188125 44 H 5.965654 7.011469 8.965217 8.253503 6.074774 45 H 4.771477 5.428495 7.244066 6.627509 4.575438 46 H 5.813914 6.860717 8.424548 6.308429 3.967545 47 H 5.432660 7.011770 8.900368 7.515206 5.116874 48 H 6.732061 8.111575 9.907311 8.017846 5.634452 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758719 4.400694 47 H 4.916959 6.925606 6.014276 4.911068 4.845063 48 H 3.563137 5.188303 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574171483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030098534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2413 609. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000234 -0.000002997 -0.000001912 2 9 -0.000000527 -0.000001596 -0.000000912 3 9 0.000002073 0.000002614 0.000001313 4 8 0.000000602 0.000000723 0.000000446 5 7 -0.000001915 0.000000620 0.000000834 6 7 -0.000002405 0.000001531 0.000001319 7 7 -0.000002836 0.000002267 0.000001892 8 7 0.000000462 -0.000000881 -0.000000628 9 7 0.000000184 0.000001980 0.000001294 10 6 -0.000002707 0.000002194 0.000001898 11 6 -0.000002415 0.000001085 0.000001082 12 6 -0.000001401 -0.000000266 0.000000060 13 6 0.000000091 -0.000000206 -0.000000116 14 6 0.000000765 -0.000001289 -0.000000973 15 6 0.000002298 -0.000001205 -0.000001185 16 6 0.000000403 -0.000001596 -0.000001062 17 6 -0.000000328 -0.000002569 -0.000001502 18 6 0.000000033 -0.000001370 -0.000000954 19 6 -0.000000043 0.000001502 0.000000757 20 6 0.000000027 -0.000000665 -0.000000466 21 6 -0.000000672 -0.000001072 -0.000000467 22 6 -0.000000674 -0.000000360 -0.000000116 23 6 0.000000188 0.000000678 0.000000454 24 6 0.000000810 0.000001108 0.000000634 25 6 0.000000795 0.000000426 0.000000135 26 6 0.000000513 0.000000161 -0.000000013 27 6 0.000001098 0.000001257 0.000000638 28 6 0.000001564 0.000001545 0.000000668 29 6 0.000001088 0.000000843 0.000000359 30 6 0.000000397 -0.000000224 -0.000000208 31 6 0.000000235 -0.000000589 -0.000000392 32 1 -0.000002998 0.000003061 0.000002483 33 1 -0.000002293 0.000000676 0.000000829 34 1 0.000000524 0.000000511 0.000000114 35 1 0.000000370 -0.000002001 -0.000001323 36 1 -0.000000732 -0.000003133 -0.000001868 37 1 -0.000001303 -0.000001877 -0.000000962 38 1 -0.000001239 -0.000000659 -0.000000217 39 1 0.000001375 0.000001964 0.000000985 40 1 0.000001339 0.000000716 0.000000230 41 1 0.000001459 0.000001835 0.000000905 42 1 0.000001368 0.000001121 0.000000457 43 1 0.000000158 -0.000000835 -0.000000563 44 1 -0.000001822 -0.000001034 -0.000000297 45 1 -0.000001710 -0.000000652 -0.000000131 46 1 0.000002707 -0.000000436 -0.000000750 47 1 0.000002733 -0.000001928 -0.000001704 48 1 0.000002595 -0.000000977 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000027 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 2.77D-11 DEPred=-4.24D-12 R=-6.55D+00 Trust test=-6.55D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.24802948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.148418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984556 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475790 0.054676 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095212 6 7 0 2.109124 10.876169 5.923585 7 7 0 2.699902 12.491240 4.453087 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814896 4.263605 11.912353 10 6 0 3.051024 11.701018 5.500405 11 6 0 1.453072 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099895 3.447590 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417054 10.052482 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251701 5.350593 8.964500 25 6 0 1.295015 5.914486 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128557 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024543 11.737364 5.970462 33 1 0 0.791194 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739529 7.104577 8.979823 37 1 0 -0.985660 6.851650 10.484769 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163592 4.934111 8.548903 40 1 0 1.454386 5.936724 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543986 10.955174 -0.885127 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495027 3.601593 48 1 0 -1.346516 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857458 5.491202 2.828173 0.000000 6 N 5.918658 5.158682 6.044109 3.047591 1.349151 7 N 7.604255 5.267290 5.338025 4.417398 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022893 8.918358 10.074939 10 C 7.199028 5.799419 5.912018 3.990903 2.080843 11 C 6.558818 3.964832 5.037615 3.754204 1.344717 12 C 4.052415 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172740 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184067 11.505281 12.133928 7.885543 9.078204 20 C 3.979944 7.583908 9.423987 4.683237 5.988811 21 C 4.700435 8.667913 10.762686 5.995803 6.960615 22 C 6.075046 9.888377 11.539441 6.874206 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916691 24 C 6.290302 9.249890 9.820763 5.529111 7.077605 25 C 4.973005 7.936140 8.906638 4.399949 6.066376 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423560 3.626400 2.351194 2.647352 3.572532 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594081 1.355625 4.073139 3.684588 3.621771 32 H 7.994049 6.873614 6.522721 4.708324 3.122847 33 H 6.728630 3.344514 4.855339 4.247143 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677930 11.294892 6.499530 7.203637 38 H 6.776609 10.749757 12.580013 7.892974 8.702682 39 H 7.115645 9.692804 9.657530 5.724740 7.417897 40 H 4.911216 7.321505 7.914548 3.567114 5.593928 41 H 6.561618 4.514828 2.592975 2.248645 3.694517 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364679 44 H 4.108320 2.313098 6.128542 3.364951 2.072362 45 H 3.472944 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538139 2.604293 5.144469 47 H 3.518547 4.379209 6.626848 3.933374 5.938469 48 H 4.646105 3.475038 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429570 6.390481 0.000000 9 N 9.083006 11.161444 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849451 0.000000 11 C 2.203381 1.322076 5.622081 11.240218 2.086644 12 C 2.430592 3.595027 3.343742 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711091 6.398083 1.304306 8.879927 5.968643 17 C 5.997135 8.001864 2.305017 7.760174 7.317597 18 C 5.207979 7.321511 1.376173 6.856096 6.512291 19 C 8.153581 10.291410 6.471179 1.163359 9.006874 20 C 5.575665 7.805379 2.454857 5.389448 6.798392 21 C 6.462750 8.719625 3.724415 4.831541 7.648986 22 C 7.175657 9.430189 4.867731 3.509057 8.251527 23 C 7.107235 9.311199 5.075045 2.592278 8.082032 24 C 6.308683 8.458284 4.238822 3.509268 7.277827 25 C 5.492520 7.666668 2.858267 4.832168 6.595776 26 C 3.956540 4.229989 4.394267 11.252934 4.540621 27 C 4.285104 4.257643 5.156892 11.401963 4.591683 28 C 5.349025 4.780781 6.511809 12.710871 5.401305 29 C 6.049647 5.253083 7.185871 13.809298 6.093154 30 C 5.821939 5.226269 6.663021 13.695085 6.053958 31 C 4.845276 4.734395 5.331327 12.482713 5.328044 32 H 2.100639 2.150681 6.335895 9.550240 1.081672 33 H 3.230915 2.150446 6.104119 12.182883 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359047 35 H 5.084490 6.084806 3.317761 10.924846 6.118861 36 H 6.861118 8.893530 3.349020 7.722134 8.170932 37 H 6.824870 9.042651 4.066021 5.637492 8.040839 38 H 7.996017 10.236480 5.828110 3.490161 9.043059 39 H 6.581205 8.608189 4.881061 3.490927 7.422739 40 H 5.110930 7.163568 2.511483 5.648211 6.181691 41 H 4.071567 4.329649 4.902118 10.586251 4.387288 42 H 6.986735 5.958524 8.262182 14.807142 6.900474 43 H 6.627070 5.915893 7.425731 14.613902 6.837941 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134520 3.762864 46 H 5.591408 6.853676 2.959016 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324812 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732669 4.781259 3.914684 4.691802 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281979 8.883463 8.850535 8.888887 9.227830 20 C 7.321847 5.299509 5.225500 4.916065 5.463557 21 C 8.296082 6.323469 6.462055 6.129625 6.763635 22 C 9.167533 7.399503 7.522740 7.323847 7.871839 23 C 9.170477 7.597957 7.554992 7.514545 7.902723 24 C 8.299165 6.772813 6.532827 6.569519 6.830933 25 C 7.332742 5.582680 5.284206 5.209738 5.523344 26 C 3.187050 2.502834 1.520207 2.534758 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691622 3.804264 4.784177 4.697604 29 C 4.493849 5.048854 4.347037 5.135731 5.138071 30 C 4.199805 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118738 3.625005 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365931 2.663780 1.921353 2.471825 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685948 5.840076 4.953261 5.697625 37 H 8.535400 6.468711 6.753632 6.299215 7.052406 38 H 9.998902 8.254146 8.482644 8.257798 8.857621 39 H 8.556023 7.242462 6.880325 7.045017 7.164375 40 H 6.799352 5.117473 4.578738 4.582175 4.735845 41 H 3.864710 3.802706 2.723001 3.875157 3.838153 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862908 5.049458 4.694525 5.099560 5.379517 44 H 2.727594 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406287 7.713077 32 H 6.759464 7.928160 7.032789 8.803400 7.107632 33 H 5.676760 7.563839 7.156548 11.194093 8.009231 34 H 2.412189 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359002 5.079784 4.953022 9.799768 6.063347 45 H 2.559326 3.872747 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050028 47 H 2.702896 4.532621 4.420899 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057028 6.988824 28 C 10.013041 10.904589 10.627080 9.395070 8.353975 29 C 10.780092 11.772779 11.621965 10.443723 9.319230 30 C 10.267466 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034650 10.110673 9.076478 7.823895 32 H 7.867471 8.299733 8.023359 7.273106 6.785122 33 H 9.013162 9.971215 10.031252 9.140870 8.092031 34 H 5.029539 5.920318 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383643 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567423 7.305159 6.340685 42 H 11.858651 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008912 8.164291 8.484999 7.726826 6.498054 45 H 5.334542 6.432043 6.740162 6.042629 4.862020 46 H 6.414540 7.393460 7.255447 6.089001 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506546 5.411271 6.186159 6.971278 7.045962 33 H 3.029879 3.510033 3.877423 3.859452 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586884 10.019058 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975151 10.539345 11.924631 12.764108 12.310563 39 H 8.075045 8.096453 9.378547 10.519669 10.509922 40 H 5.840154 6.067107 7.410090 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362696 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986965 4.937419 0.000000 35 H 2.822265 7.099925 4.713167 3.478063 0.000000 36 H 7.829450 8.733364 8.487917 5.171036 5.219397 37 H 9.082588 8.327744 9.187041 5.558407 6.815498 38 H 10.966887 9.048676 10.807337 6.942572 8.936775 39 H 9.374136 7.326244 9.422371 4.961474 8.060636 40 H 7.073683 6.437659 7.516829 2.702916 5.604246 41 H 3.371253 5.057034 4.095690 3.176298 4.531469 42 H 3.392062 7.728208 4.621485 6.934235 6.071577 43 H 2.137780 7.850322 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683810 3.641946 2.564589 45 H 4.096521 4.613897 3.792836 2.552914 3.055814 46 H 4.260037 7.310676 6.159196 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861946 2.517265 48 H 3.079505 7.764845 5.621631 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242776 5.377113 42 H 11.087191 12.184141 13.834688 11.494193 9.442577 43 H 9.715104 11.114767 13.068675 11.478332 9.188117 44 H 5.965664 7.011487 8.965230 8.253491 6.074761 45 H 4.771481 5.428512 7.244077 6.627497 4.575422 46 H 5.813911 6.860715 8.424548 6.308438 3.967555 47 H 5.432654 7.011762 8.900363 7.515216 5.116886 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092632 4.758722 4.400693 47 H 4.916954 6.925602 6.014275 4.911072 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573708524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029635794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000009 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1434 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3085 755. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000211 -0.000003026 -0.000001851 2 9 -0.000000491 -0.000001616 -0.000000954 3 9 0.000002152 0.000002612 0.000001268 4 8 0.000000633 0.000000771 0.000000293 5 7 -0.000002145 0.000000673 0.000000852 6 7 -0.000002181 0.000001376 0.000001208 7 7 -0.000002709 0.000002069 0.000001893 8 7 0.000000385 -0.000000880 -0.000000656 9 7 0.000000085 0.000002025 0.000001201 10 6 -0.000002729 0.000002442 0.000001943 11 6 -0.000002418 0.000001154 0.000001212 12 6 -0.000001435 -0.000000425 -0.000000016 13 6 0.000000174 -0.000000126 -0.000000154 14 6 0.000000746 -0.000001321 -0.000000943 15 6 0.000002298 -0.000001106 -0.000001086 16 6 0.000000381 -0.000001678 -0.000001113 17 6 -0.000000408 -0.000002515 -0.000001583 18 6 0.000000030 -0.000001386 -0.000000855 19 6 0.000000296 0.000001334 0.000001043 20 6 0.000000036 -0.000000669 -0.000000381 21 6 -0.000000725 -0.000001000 -0.000000618 22 6 -0.000000675 -0.000000351 -0.000000103 23 6 -0.000000005 0.000000755 0.000000430 24 6 0.000000796 0.000001112 0.000000471 25 6 0.000000749 0.000000414 0.000000113 26 6 0.000000486 0.000000175 0.000000048 27 6 0.000001227 0.000001242 0.000000554 28 6 0.000001385 0.000001572 0.000000811 29 6 0.000001132 0.000000851 0.000000316 30 6 0.000000487 -0.000000251 -0.000000239 31 6 0.000000092 -0.000000527 -0.000000362 32 1 -0.000003020 0.000003059 0.000002451 33 1 -0.000002334 0.000000712 0.000000819 34 1 0.000000588 0.000000398 0.000000265 35 1 0.000000335 -0.000001986 -0.000001333 36 1 -0.000000660 -0.000003137 -0.000001870 37 1 -0.000001278 -0.000001853 -0.000000963 38 1 -0.000001212 -0.000000647 -0.000000180 39 1 0.000001390 0.000001921 0.000001004 40 1 0.000001323 0.000000709 0.000000219 41 1 0.000001452 0.000001835 0.000000916 42 1 0.000001356 0.000001119 0.000000486 43 1 0.000000142 -0.000000841 -0.000000556 44 1 -0.000001848 -0.000001024 -0.000000367 45 1 -0.000001711 -0.000000594 -0.000000079 46 1 0.000002714 -0.000000443 -0.000000756 47 1 0.000002724 -0.000001956 -0.000001717 48 1 0.000002599 -0.000000975 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000033 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 8.64D-12 DEPred=-4.15D-12 R=-2.08D+00 Trust test=-2.08D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.29149629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642911D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 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0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.933744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013902 10.796819 2.824169 3 9 0 2.464227 9.475804 0.054688 4 8 0 1.049264 8.394189 4.507855 5 7 0 1.082880 11.160502 5.095208 6 7 0 2.109131 10.876171 5.923564 7 7 0 2.699878 12.491262 4.453076 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814892 4.263592 11.912351 10 6 0 3.051019 11.701031 5.500380 11 6 0 1.453047 12.115844 4.224254 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376695 7.099891 3.447590 16 6 0 -1.519712 7.874378 5.800287 17 6 0 -2.201390 7.296838 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015958 4.735890 11.210894 20 6 0 0.111700 6.450421 8.664228 21 6 0 -0.089876 6.417073 10.052484 22 6 0 0.857223 5.852489 10.892014 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251686 5.350563 8.964497 25 6 0 1.295002 5.914459 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203946 9.323248 2.033711 28 6 0 1.350989 9.800107 0.739064 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748826 10.926074 0.851649 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024544 11.737378 5.970424 33 1 0 0.791156 12.502622 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956945 4.125577 36 1 0 -2.739526 7.104587 8.979828 37 1 0 -0.985640 6.851688 10.484774 38 1 0 0.697452 5.832037 11.965098 39 1 0 3.163568 4.934062 8.548898 40 1 0 1.454364 5.936682 7.061478 41 1 0 1.972799 8.705786 2.481432 42 1 0 0.543999 10.955182 -0.885119 43 1 0 -1.529215 11.547650 0.425440 44 1 0 -0.975086 11.056993 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498532 6.482907 3.651313 47 1 0 -2.273878 6.495021 3.601591 48 1 0 -1.346509 7.412869 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414364 3.857453 5.491190 2.828179 0.000000 6 N 5.918663 5.158676 6.044073 3.047586 1.349151 7 N 7.604250 5.267276 5.338008 4.417412 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352102 9 N 9.344814 12.619546 13.022888 8.918357 10.074954 10 C 7.199031 5.799408 5.911980 3.990906 2.080843 11 C 6.558807 3.964820 5.037616 3.754222 1.344717 12 C 4.052407 3.005696 5.794458 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744835 3.802889 5.648843 2.946973 5.025208 16 C 1.735255 4.200258 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293926 19 C 8.184067 11.505281 12.133924 7.885541 9.078217 20 C 3.979944 7.583907 9.423986 4.683236 5.988819 21 C 4.700435 8.667906 10.762677 5.995794 6.960608 22 C 6.075047 9.888371 11.539432 6.874198 7.863134 23 C 6.759568 10.151873 11.111765 6.676143 7.916703 24 C 6.290301 9.249896 9.820768 5.529117 7.077633 25 C 4.973003 7.936146 8.906645 4.399957 6.066404 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626400 2.351194 2.647351 3.572524 28 C 7.602524 4.082106 1.346418 4.033786 4.571493 29 C 7.848567 3.620325 2.355970 4.946636 5.045400 30 C 6.926738 2.346904 3.614158 4.797021 4.627948 31 C 5.594078 1.355625 4.073139 3.684588 3.621763 32 H 7.994056 6.873602 6.522671 4.708323 3.122848 33 H 6.728612 3.344502 4.855365 4.247167 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237587 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001378 6.793489 37 H 4.426877 8.677917 11.294877 6.499516 7.203615 38 H 6.776610 10.749748 12.580000 7.892963 8.702670 39 H 7.115644 9.692814 9.657541 5.724753 7.417937 40 H 4.911213 7.321515 7.914563 3.567133 5.593971 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008067 43 H 7.368713 2.559799 4.514153 5.767060 5.364668 44 H 4.108304 2.313100 6.128541 3.364951 2.072361 45 H 3.472940 3.844877 6.735543 2.717477 2.046572 46 H 4.221832 4.646542 5.538149 2.604292 5.144472 47 H 3.518556 4.379205 6.626857 3.933374 5.938470 48 H 4.646109 3.475035 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390496 0.000000 9 N 9.083028 11.161478 7.616852 0.000000 10 C 1.321603 1.358164 5.710061 9.849486 0.000000 11 C 2.203381 1.322076 5.622092 11.240240 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156239 10.327117 6.707390 16 C 4.711099 6.398088 1.304306 8.879927 5.968651 17 C 5.997145 8.001866 2.305017 7.760174 7.317606 18 C 5.207993 7.321522 1.376173 6.856095 6.512307 19 C 8.153603 10.291443 6.471179 1.163359 9.006908 20 C 5.575682 7.805397 2.454857 5.389448 6.798414 21 C 6.462752 8.719626 3.724413 4.831542 7.648993 22 C 7.175663 9.430196 4.867730 3.509058 8.251539 23 C 7.107256 9.311228 5.075044 2.592278 8.082063 24 C 6.308719 8.458331 4.238823 3.509268 7.277876 25 C 5.492557 7.666712 2.858268 4.832168 6.595822 26 C 3.956522 4.229981 4.394268 11.252932 4.540605 27 C 4.285077 4.257634 5.156894 11.401960 4.591658 28 C 5.348993 4.780763 6.511810 12.710868 5.401272 29 C 6.049619 5.253059 7.185872 13.809295 6.093121 30 C 5.821918 5.226246 6.663021 13.695084 6.053931 31 C 4.845260 4.734379 5.331328 12.482712 5.328025 32 H 2.100639 2.150680 6.335914 9.550284 1.081672 33 H 3.230915 2.150446 6.104127 12.182903 3.146765 34 H 3.244096 4.993193 1.871396 8.084034 4.359058 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861127 8.893529 3.349020 7.722133 8.170940 37 H 6.824859 9.042633 4.066018 5.637493 8.040829 38 H 7.996015 10.236476 5.828107 3.490162 9.043060 39 H 6.581252 8.608254 4.881062 3.490926 7.422803 40 H 5.110980 7.163629 2.511486 5.648211 6.181752 41 H 4.071538 4.329648 4.902120 10.586247 4.387265 42 H 6.986705 5.958497 8.262183 14.807139 6.900438 43 H 6.627051 5.915867 7.425731 14.613901 6.837915 44 H 3.262783 3.967371 4.052493 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591403 6.853683 2.959013 9.579965 6.576259 47 H 6.617915 7.836975 3.472763 10.541400 7.685211 48 H 6.028813 6.809966 4.157434 11.270750 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732662 4.781256 3.914684 4.691805 18 C 6.620006 4.331806 4.226513 3.661932 4.345186 19 C 10.282001 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299507 5.225499 4.916064 5.463556 21 C 8.296076 6.323456 6.462046 6.129622 6.763636 22 C 9.167532 7.399493 7.522732 7.323844 7.871839 23 C 9.170495 7.597957 7.554991 7.514543 7.902720 24 C 8.299202 6.772824 6.532832 6.569519 6.830926 25 C 7.332776 5.582693 5.284213 5.209738 5.523338 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697610 29 C 4.493840 5.048851 4.347037 5.135733 5.138076 30 C 4.199793 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821453 34 H 4.365948 2.663782 1.921354 2.471826 3.048570 35 H 4.862586 2.744967 2.170136 1.093037 2.158187 36 H 8.081203 5.685939 5.840073 4.953262 5.697630 37 H 8.535376 6.468687 6.753618 6.299210 7.052409 38 H 9.998890 8.254129 8.482633 8.257794 8.857622 39 H 8.556075 7.242482 6.880336 7.045018 7.164366 40 H 6.799403 5.117498 4.578753 4.582177 4.735835 41 H 3.864721 3.802703 2.723000 3.875161 3.838159 42 H 5.317819 6.094001 5.431359 6.189485 6.109395 43 H 4.862892 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810896 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188323 46 H 5.988898 4.210986 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808930 9.494788 30 C 5.864821 8.201986 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759474 7.928175 7.032810 8.803443 7.107661 33 H 5.676759 7.563826 7.156548 11.194111 8.009237 34 H 2.412190 4.131127 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673169 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765872 8.639109 13.541960 9.826087 44 H 3.358995 5.079770 4.953014 9.799767 6.063342 45 H 2.559328 3.872742 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517685 5.050025 47 H 2.702897 4.532628 4.420900 9.432835 5.596719 48 H 3.435155 5.726818 5.396809 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849217 6.649388 27 C 8.626735 9.520290 9.268235 8.057033 6.988831 28 C 10.013032 10.904581 10.627077 9.395075 8.353982 29 C 10.780084 11.772771 11.621963 10.443728 9.319236 30 C 10.267457 11.363520 11.376711 10.291146 9.073514 31 C 8.911920 10.034643 10.110672 9.076483 7.823901 32 H 7.867485 8.299752 8.023399 7.273163 6.785174 33 H 9.013150 9.971210 10.031267 9.140903 8.092062 34 H 5.029531 5.920311 5.767779 4.661056 3.470603 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173963 8.951184 8.567421 7.305164 6.340692 42 H 11.858643 12.838865 12.658544 11.460493 10.359561 43 H 11.003386 12.152330 12.248317 11.207792 9.956585 44 H 7.008895 8.164278 8.484997 7.726835 6.498063 45 H 5.334527 6.432031 6.740161 6.042639 4.862032 46 H 6.414540 7.393459 7.255442 6.088992 4.861679 47 H 6.811018 7.960333 8.092215 7.109942 5.798124 48 H 7.817979 8.910326 8.888741 7.764261 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506527 5.411239 6.186117 6.971237 7.045930 33 H 3.029894 3.510058 3.877445 3.859463 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048138 5.009179 5.062403 4.102055 36 H 7.271799 8.289872 9.586883 10.019057 9.199671 37 H 8.272318 9.073222 10.446620 11.099604 10.462017 38 H 9.975140 10.539333 11.924618 12.764096 12.310552 39 H 8.075056 8.096465 9.378558 10.519680 10.509933 40 H 5.840169 6.067123 7.410105 8.421895 8.264990 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960763 4.031273 45 H 3.453177 4.465032 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785994 5.491128 5.257614 47 H 4.009170 4.748934 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362675 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986975 4.937440 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733379 8.487900 5.171035 5.219397 37 H 9.082574 8.327741 9.187011 5.558394 6.815493 38 H 10.966876 9.048685 10.807321 6.942562 8.936772 39 H 9.374147 7.326317 9.422421 4.961484 8.060639 40 H 7.073696 6.437725 7.516877 2.702934 5.604248 41 H 3.371253 5.057003 4.095719 3.176298 4.531471 42 H 3.392062 7.728163 4.621494 6.934235 6.071580 43 H 2.137780 7.850292 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683800 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055819 46 H 4.260038 7.310674 6.159212 2.615240 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764833 5.621640 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991239 7.242788 5.377130 42 H 11.087191 12.184126 13.834676 11.494204 9.442591 43 H 9.715102 11.114753 13.068664 11.478342 9.188129 44 H 5.965650 7.011460 8.965211 8.253508 6.074780 45 H 4.771474 5.428486 7.244059 6.627515 4.575446 46 H 5.813915 6.860718 8.424549 6.308426 3.967542 47 H 5.432663 7.011773 8.900370 7.515202 5.116869 48 H 6.732063 8.111576 9.907312 8.017844 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957389 4.510143 0.000000 45 H 4.539567 7.164287 6.067819 1.773145 0.000000 46 H 3.523817 6.455024 6.092634 4.758718 4.400694 47 H 4.916961 6.925608 6.014276 4.911067 4.845064 48 H 3.563139 5.188305 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574969678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030896663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 1314. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000210 -0.000003002 -0.000001894 2 9 -0.000000555 -0.000001586 -0.000000896 3 9 0.000002047 0.000002618 0.000001334 4 8 0.000000619 0.000000710 0.000000473 5 7 -0.000001918 0.000000628 0.000000811 6 7 -0.000002393 0.000001497 0.000001424 7 7 -0.000002908 0.000002224 0.000001976 8 7 0.000000536 -0.000000905 -0.000000626 9 7 0.000000180 0.000001984 0.000001292 10 6 -0.000002677 0.000002246 0.000001777 11 6 -0.000002343 0.000001146 0.000000996 12 6 -0.000001422 -0.000000256 0.000000068 13 6 0.000000062 -0.000000254 -0.000000091 14 6 0.000000784 -0.000001282 -0.000000992 15 6 0.000002292 -0.000001227 -0.000001206 16 6 0.000000345 -0.000001548 -0.000001093 17 6 -0.000000304 -0.000002577 -0.000001501 18 6 -0.000000027 -0.000001369 -0.000000888 19 6 -0.000000002 0.000001473 0.000000795 20 6 0.000000026 -0.000000664 -0.000000483 21 6 -0.000000655 -0.000001084 -0.000000458 22 6 -0.000000746 -0.000000324 -0.000000101 23 6 0.000000182 0.000000686 0.000000415 24 6 0.000000828 0.000001103 0.000000607 25 6 0.000000775 0.000000440 0.000000145 26 6 0.000000531 0.000000152 -0.000000015 27 6 0.000001109 0.000001254 0.000000623 28 6 0.000001574 0.000001560 0.000000626 29 6 0.000001093 0.000000828 0.000000388 30 6 0.000000400 -0.000000223 -0.000000220 31 6 0.000000238 -0.000000575 -0.000000434 32 1 -0.000003021 0.000003044 0.000002489 33 1 -0.000002289 0.000000663 0.000000846 34 1 0.000000500 0.000000537 0.000000085 35 1 0.000000373 -0.000001999 -0.000001320 36 1 -0.000000735 -0.000003125 -0.000001893 37 1 -0.000001293 -0.000001882 -0.000000958 38 1 -0.000001230 -0.000000661 -0.000000213 39 1 0.000001382 0.000001957 0.000000987 40 1 0.000001347 0.000000708 0.000000226 41 1 0.000001460 0.000001833 0.000000909 42 1 0.000001368 0.000001119 0.000000461 43 1 0.000000161 -0.000000836 -0.000000561 44 1 -0.000001821 -0.000001032 -0.000000284 45 1 -0.000001711 -0.000000675 -0.000000117 46 1 0.000002713 -0.000000437 -0.000000746 47 1 0.000002737 -0.000001918 -0.000001698 48 1 0.000002595 -0.000000973 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000030 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -1.18D-11 DEPred=-7.93D-12 R= 1.49D+00 Trust test= 1.49D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.42879039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 -0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10987 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D12 -3.05390 -0.00000 0.00000 -0.00000 -0.00000 -3.05390 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09594 D14 -1.55407 -0.00000 0.00000 -0.00001 -0.00001 -1.55409 D15 2.58968 -0.00000 0.00000 -0.00001 -0.00001 2.58967 D16 0.54082 -0.00000 0.00000 -0.00001 -0.00001 0.54080 D17 1.48017 -0.00000 0.00000 -0.00001 -0.00001 1.48016 D18 -0.65926 -0.00000 0.00000 -0.00001 -0.00001 -0.65927 D19 -2.70813 -0.00000 0.00000 -0.00001 -0.00001 -2.70814 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00000 0.00000 0.00000 0.00665 D25 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 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0.00725 D84 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01630 -0.00000 0.00000 -0.00000 -0.00000 0.01630 D89 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D90 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D91 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D92 -3.13118 -0.00000 0.00000 -0.00000 -0.00000 -3.13118 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D95 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13272 0.00000 0.00000 0.00000 0.00000 -3.13272 D99 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D100 0.00495 -0.00000 0.00000 0.00000 0.00000 0.00495 D101 -3.10354 -0.00000 0.00000 -0.00000 -0.00000 -3.10354 D102 0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.366567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984559 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475794 0.054679 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095211 6 7 0 2.109125 10.876170 5.923581 7 7 0 2.699895 12.491246 4.453086 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263601 11.912353 10 6 0 3.051022 11.701022 5.500399 11 6 0 1.453065 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205085 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376698 7.099894 3.447590 16 6 0 -1.519711 7.874381 5.800286 17 6 0 -2.201391 7.296834 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735898 11.210894 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089883 6.417061 10.052482 22 6 0 0.857217 5.852478 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251696 5.350583 8.964499 25 6 0 1.295011 5.914477 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350981 9.800102 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926074 0.851647 31 6 0 -0.893630 10.448152 2.145099 32 1 0 4.024542 11.737369 5.970454 33 1 0 0.791184 12.502606 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125578 36 1 0 -2.739528 7.104581 8.979824 37 1 0 -0.985654 6.851662 10.484771 38 1 0 0.697440 5.832015 11.965095 39 1 0 3.163585 4.934095 8.548901 40 1 0 1.454379 5.936711 7.061481 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543989 10.955176 -0.885125 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498535 6.482909 3.651312 47 1 0 -2.273881 6.495024 3.601592 48 1 0 -1.346513 7.412872 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241511 4.796115 0.000000 5 N 5.414366 3.857457 5.491199 2.828174 0.000000 6 N 5.918658 5.158681 6.044101 3.047590 1.349150 7 N 7.604252 5.267287 5.338022 4.417402 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918358 10.074943 10 C 7.199027 5.799416 5.912009 3.990904 2.080843 11 C 6.558814 3.964829 5.037615 3.754209 1.344717 12 C 4.052411 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744832 3.802891 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250789 17 C 1.714922 6.302496 9.520254 4.940033 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293922 19 C 8.184068 11.505281 12.133927 7.885543 9.078208 20 C 3.979944 7.583908 9.423987 4.683237 5.988813 21 C 4.700435 8.667911 10.762683 5.995800 6.960612 22 C 6.075046 9.888375 11.539439 6.874204 7.863135 23 C 6.759568 10.151874 11.111767 6.676145 7.916694 24 C 6.290302 9.249892 9.820765 5.529113 7.077614 25 C 4.973004 7.936142 8.906641 4.399952 6.066385 26 C 5.254860 2.375945 3.627894 2.357729 2.957916 27 C 6.423559 3.626400 2.351194 2.647352 3.572530 28 C 7.602523 4.082106 1.346418 4.033787 4.571502 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627956 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994049 6.873611 6.522709 4.708324 3.122847 33 H 6.728624 3.344511 4.855345 4.247149 2.133505 34 H 4.076663 4.769138 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244494 3.361237 4.105286 36 H 2.451017 7.214657 10.599991 6.001380 6.793491 37 H 4.426876 8.677926 11.294887 6.499525 7.203629 38 H 6.776609 10.749754 12.580009 7.892971 8.702678 39 H 7.115645 9.692807 9.657534 5.724745 7.417910 40 H 4.911215 7.321508 7.914553 3.567120 5.593941 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008077 43 H 7.368714 2.559799 4.514153 5.767061 5.364676 44 H 4.108314 2.313098 6.128543 3.364951 2.072361 45 H 3.472941 3.844873 6.735547 2.717477 2.046572 46 H 4.221829 4.646544 5.538142 2.604293 5.144470 47 H 3.518550 4.379208 6.626850 3.933374 5.938469 48 H 4.646106 3.475038 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083012 11.161453 7.616853 0.000000 10 C 1.321603 1.358164 5.710049 9.849461 0.000000 11 C 2.203381 1.322076 5.622084 11.240224 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327120 6.707392 16 C 4.711093 6.398084 1.304307 8.879927 5.968645 17 C 5.997136 8.001863 2.305017 7.760174 7.317598 18 C 5.207982 7.321513 1.376173 6.856096 6.512294 19 C 8.153587 10.291419 6.471179 1.163359 9.006883 20 C 5.575669 7.805383 2.454857 5.389448 6.798397 21 C 6.462749 8.719623 3.724414 4.831541 7.648986 22 C 7.175657 9.430189 4.867731 3.509057 8.251529 23 C 7.107241 9.311207 5.075045 2.592278 8.082040 24 C 6.308694 8.458297 4.238823 3.509268 7.277842 25 C 5.492531 7.666681 2.858267 4.832168 6.595790 26 C 3.956536 4.229987 4.394267 11.252934 4.540617 27 C 4.285098 4.257642 5.156893 11.401963 4.591678 28 C 5.349017 4.780778 6.511809 12.710871 5.401298 29 C 6.049641 5.253078 7.185872 13.809298 6.093146 30 C 5.821934 5.226264 6.663021 13.695085 6.053952 31 C 4.845272 4.734391 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335899 9.550252 1.081672 33 H 3.230915 2.150446 6.104121 12.182888 3.146765 34 H 3.244093 4.993180 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861118 8.893528 3.349020 7.722134 8.170932 37 H 6.824864 9.042643 4.066020 5.637492 8.040833 38 H 7.996014 10.236477 5.828109 3.490161 9.043057 39 H 6.581219 8.608208 4.881061 3.490927 7.422758 40 H 5.110946 7.163586 2.511484 5.648211 6.181709 41 H 4.071561 4.329650 4.902119 10.586250 4.387283 42 H 6.986728 5.958518 8.262182 14.807142 6.900466 43 H 6.627066 5.915887 7.425731 14.613902 6.837935 44 H 3.262781 3.967374 4.052495 10.891575 4.125059 45 H 2.527671 4.201174 2.745722 9.134520 3.762865 46 H 5.591407 6.853678 2.959014 9.579969 6.576259 47 H 6.617916 7.836974 3.472764 10.541403 7.685211 48 H 6.028820 6.809968 4.157435 11.270754 6.880028 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732666 4.781258 3.914684 4.691803 18 C 6.620002 4.331808 4.226514 3.661933 4.345186 19 C 10.281985 8.883464 8.850535 8.888887 9.227829 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296079 6.323465 6.462052 6.129624 6.763635 22 C 9.167532 7.399500 7.522737 7.323846 7.871839 23 C 9.170482 7.597957 7.554992 7.514544 7.902722 24 C 8.299176 6.772817 6.532829 6.569519 6.830931 25 C 7.332752 5.582684 5.284208 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185643 4.691622 3.804264 4.784177 4.697606 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199802 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081208 5.685944 5.840075 4.953262 5.697627 37 H 8.535391 6.468703 6.753628 6.299214 7.052407 38 H 9.998897 8.254141 8.482641 8.257797 8.857622 39 H 8.556038 7.242469 6.880329 7.045017 7.164372 40 H 6.799367 5.117481 4.578743 4.582175 4.735842 41 H 3.864713 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189482 6.109391 43 H 4.862904 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225620 45 H 3.309840 1.091112 2.181691 2.753364 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875037 11.750646 8.692783 29 C 6.577139 8.977075 8.523888 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759466 7.928162 7.032794 8.803411 7.107639 33 H 5.676760 7.563834 7.156547 11.194098 8.009232 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409773 40 H 3.767013 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826087 44 H 3.359000 5.079779 4.953019 9.799768 6.063345 45 H 2.559326 3.872744 3.486411 8.044742 4.415803 46 H 2.756281 4.797669 4.168665 8.517689 5.050027 47 H 2.702897 4.532623 4.420899 9.432838 5.596719 48 H 3.435155 5.726816 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999529 8.949005 7.849214 6.649384 27 C 8.626742 9.520296 9.268237 8.057030 6.988827 28 C 10.013038 10.904587 10.627079 9.395072 8.353978 29 C 10.780089 11.772777 11.621965 10.443725 9.319232 30 C 10.267463 11.363525 11.376712 10.291143 9.073511 31 C 8.911926 10.034648 10.110673 9.076480 7.823897 32 H 7.867472 8.299736 8.023369 7.273123 6.785137 33 H 9.013158 9.971213 10.031256 9.140880 8.092040 34 H 5.029536 5.920316 5.767781 4.661053 3.470599 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951190 8.567423 7.305161 6.340688 42 H 11.858649 12.838871 12.658546 11.460490 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956582 44 H 7.008907 8.164287 8.484998 7.726829 6.498057 45 H 5.334537 6.432039 6.740162 6.042632 4.862024 46 H 6.414540 7.393460 7.255445 6.088997 4.861684 47 H 6.811014 7.960330 8.092217 7.109948 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506542 5.411264 6.186150 6.971269 7.045955 33 H 3.029882 3.510039 3.877428 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272327 9.073232 10.446630 11.099614 10.462026 38 H 9.975148 10.539342 11.924628 12.764105 12.310559 39 H 8.075049 8.096458 9.378551 10.519673 10.509926 40 H 5.840159 6.067113 7.410096 8.421886 8.264982 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257612 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207648 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362691 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829449 8.733365 8.487911 5.171036 5.219397 37 H 9.082584 8.327739 9.187031 5.558403 6.815496 38 H 10.966884 9.048675 10.807331 6.942569 8.936774 39 H 9.374140 7.326266 9.422386 4.961478 8.060637 40 H 7.073688 6.437679 7.516843 2.702922 5.604247 41 H 3.371253 5.057027 4.095697 3.176298 4.531469 42 H 3.392062 7.728198 4.621487 6.934235 6.071578 43 H 2.137780 7.850316 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055816 46 H 4.260038 7.310676 6.159200 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731763 9.991248 7.242780 5.377119 42 H 11.087191 12.184136 13.834684 11.494197 9.442582 43 H 9.715103 11.114762 13.068672 11.478336 9.188121 44 H 5.965659 7.011478 8.965224 8.253497 6.074768 45 H 4.771477 5.428503 7.244071 6.627503 4.575430 46 H 5.813912 6.860716 8.424548 6.308433 3.967551 47 H 5.432657 7.011766 8.900366 7.515211 5.116880 48 H 6.732060 8.111575 9.907312 8.017849 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523812 6.455021 6.092633 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911071 4.845061 48 H 3.563134 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573962077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029889284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000185 -0.000003032 -0.000001847 2 9 -0.000000492 -0.000001614 -0.000000946 3 9 0.000002144 0.000002610 0.000001274 4 8 0.000000659 0.000000777 0.000000294 5 7 -0.000002191 0.000000793 0.000000714 6 7 -0.000002070 0.000001326 0.000001343 7 7 -0.000002875 0.000002034 0.000001830 8 7 0.000000442 -0.000000890 -0.000000664 9 7 0.000000134 0.000001996 0.000001243 10 6 -0.000002730 0.000002424 0.000001968 11 6 -0.000002319 0.000001207 0.000001183 12 6 -0.000001469 -0.000000470 -0.000000027 13 6 0.000000154 -0.000000141 -0.000000142 14 6 0.000000764 -0.000001308 -0.000000944 15 6 0.000002292 -0.000001120 -0.000001091 16 6 0.000000298 -0.000001654 -0.000001135 17 6 -0.000000390 -0.000002513 -0.000001619 18 6 -0.000000012 -0.000001398 -0.000000779 19 6 0.000000075 0.000001463 0.000000850 20 6 0.000000039 -0.000000657 -0.000000413 21 6 -0.000000694 -0.000001027 -0.000000571 22 6 -0.000000561 -0.000000402 -0.000000146 23 6 0.000000059 0.000000721 0.000000489 24 6 0.000000787 0.000001101 0.000000612 25 6 0.000000786 0.000000400 0.000000133 26 6 0.000000493 0.000000175 0.000000051 27 6 0.000001248 0.000001237 0.000000539 28 6 0.000001366 0.000001589 0.000000797 29 6 0.000001151 0.000000833 0.000000327 30 6 0.000000498 -0.000000251 -0.000000254 31 6 0.000000073 -0.000000510 -0.000000366 32 1 -0.000003011 0.000003057 0.000002463 33 1 -0.000002304 0.000000684 0.000000863 34 1 0.000000578 0.000000401 0.000000268 35 1 0.000000338 -0.000001983 -0.000001330 36 1 -0.000000665 -0.000003135 -0.000001870 37 1 -0.000001295 -0.000001852 -0.000000962 38 1 -0.000001225 -0.000000644 -0.000000214 39 1 0.000001368 0.000001941 0.000000996 40 1 0.000001325 0.000000712 0.000000205 41 1 0.000001449 0.000001834 0.000000920 42 1 0.000001353 0.000001118 0.000000492 43 1 0.000000140 -0.000000840 -0.000000553 44 1 -0.000001852 -0.000001015 -0.000000366 45 1 -0.000001706 -0.000000608 -0.000000065 46 1 0.000002716 -0.000000442 -0.000000754 47 1 0.000002724 -0.000001953 -0.000001715 48 1 0.000002599 -0.000000973 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000028 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -7.28D-12 DEPred=-4.37D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.31243183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 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0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.313284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013901 10.796819 2.824169 3 9 0 2.464227 9.475804 0.054688 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082879 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923562 7 7 0 2.699876 12.491264 4.453074 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263589 11.912351 10 6 0 3.051018 11.701034 5.500378 11 6 0 1.453045 12.115845 4.224253 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201390 7.296839 8.062147 18 6 0 -0.888186 7.035688 7.764752 19 6 0 3.015956 4.735888 11.210894 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417073 10.052485 22 6 0 0.857223 5.852488 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251685 5.350561 8.964497 25 6 0 1.295001 5.914458 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203946 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739064 29 6 0 0.394720 10.599315 0.128563 30 6 0 -0.748826 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024544 11.737382 5.970421 33 1 0 0.791153 12.502623 3.462586 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956945 4.125577 36 1 0 -2.739526 7.104589 8.979829 37 1 0 -0.985640 6.851688 10.484774 38 1 0 0.697452 5.832037 11.965098 39 1 0 3.163567 4.934060 8.548898 40 1 0 1.454363 5.936681 7.061478 41 1 0 1.972799 8.705785 2.481432 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529215 11.547650 0.425440 44 1 0 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6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293927 19 C 8.184067 11.505281 12.133925 7.885542 9.078220 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667906 10.762677 5.995794 6.960610 22 C 6.075047 9.888371 11.539433 6.874198 7.863136 23 C 6.759568 10.151874 11.111765 6.676144 7.916706 24 C 6.290301 9.249896 9.820768 5.529117 7.077636 25 C 4.973003 7.936146 8.906645 4.399958 6.066407 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572524 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045399 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594078 1.355625 4.073139 3.684588 3.621762 32 H 7.994057 6.873600 6.522670 4.708325 3.122848 33 H 6.728610 3.344499 4.855366 4.247168 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426877 8.677917 11.294878 6.499516 7.203616 38 H 6.776610 10.749748 12.580000 7.892963 8.702672 39 H 7.115643 9.692814 9.657542 5.724753 7.417940 40 H 4.911213 7.321516 7.914564 3.567134 5.593973 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108302 2.313100 6.128543 3.364951 2.072361 45 H 3.472939 3.844878 6.735543 2.717476 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927586 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390497 0.000000 9 N 9.083032 11.161483 7.616852 0.000000 10 C 1.321603 1.358164 5.710063 9.849492 0.000000 11 C 2.203381 1.322076 5.622093 11.240244 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879926 5.968652 17 C 5.997146 8.001866 2.305017 7.760174 7.317608 18 C 5.207995 7.321523 1.376173 6.856095 6.512309 19 C 8.153607 10.291448 6.471178 1.163359 9.006913 20 C 5.575685 7.805400 2.454857 5.389448 6.798418 21 C 6.462756 8.719629 3.724413 4.831541 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251544 23 C 7.107260 9.311233 5.075044 2.592278 8.082068 24 C 6.308723 8.458336 4.238823 3.509268 7.277882 25 C 5.492560 7.666716 2.858268 4.832167 6.595827 26 C 3.956522 4.229981 4.394268 11.252932 4.540604 27 C 4.285077 4.257635 5.156894 11.401960 4.591658 28 C 5.348992 4.780763 6.511810 12.710868 5.401271 29 C 6.049618 5.253057 7.185872 13.809296 6.093119 30 C 5.821916 5.226244 6.663021 13.695084 6.053929 31 C 4.845259 4.734377 5.331328 12.482712 5.328024 32 H 2.100639 2.150680 6.335917 9.550292 1.081672 33 H 3.230915 2.150446 6.104128 12.182906 3.146765 34 H 3.244097 4.993195 1.871397 8.084035 4.359060 35 H 5.084491 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893529 3.349020 7.722133 8.170942 37 H 6.824862 9.042635 4.066018 5.637493 8.040832 38 H 7.996018 10.236480 5.828107 3.490162 9.043065 39 H 6.581256 8.608259 4.881062 3.490926 7.422809 40 H 5.110984 7.163633 2.511486 5.648211 6.181757 41 H 4.071539 4.329649 4.902120 10.586247 4.387266 42 H 6.986703 5.958495 8.262183 14.807140 6.900436 43 H 6.627050 5.915864 7.425732 14.613902 6.837913 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591404 6.853684 2.959012 9.579963 6.576260 47 H 6.617915 7.836975 3.472763 10.541399 7.685212 48 H 6.028813 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781256 3.914684 4.691805 18 C 6.620007 4.331806 4.226513 3.661932 4.345186 19 C 10.282004 8.883465 8.850534 8.888886 9.227825 20 C 7.321859 5.299508 5.225499 4.916064 5.463555 21 C 8.296078 6.323456 6.462046 6.129622 6.763635 22 C 9.167534 7.399493 7.522732 7.323844 7.871838 23 C 9.170499 7.597958 7.554991 7.514543 7.902719 24 C 8.299205 6.772825 6.532833 6.569519 6.830925 25 C 7.332779 5.582694 5.284213 5.209738 5.523337 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557966 3.558815 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784179 4.697610 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821452 34 H 4.365950 2.663782 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170135 1.093037 2.158187 36 H 8.081203 5.685939 5.840073 4.953262 5.697630 37 H 8.535377 6.468687 6.753618 6.299211 7.052409 38 H 9.998893 8.254130 8.482634 8.257794 8.857622 39 H 8.556079 7.242483 6.880336 7.045018 7.164365 40 H 6.799406 5.117499 4.578753 4.582177 4.735834 41 H 3.864722 3.802703 2.723000 3.875160 3.838159 42 H 5.317818 6.094001 5.431359 6.189484 6.109395 43 H 4.862890 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988898 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692783 29 C 6.577141 8.977075 8.523888 12.808931 9.494789 30 C 5.864821 8.201985 7.933821 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759475 7.928176 7.032813 8.803450 7.107665 33 H 5.676759 7.563825 7.156548 11.194114 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862352 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631245 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839396 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079768 4.953013 9.799767 6.063341 45 H 2.559328 3.872741 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517684 5.050025 47 H 2.702897 4.532628 4.420900 9.432834 5.596718 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967886 8.999523 8.949004 7.849218 6.649389 27 C 8.626736 9.520290 9.268235 8.057034 6.988832 28 C 10.013032 10.904581 10.627078 9.395076 8.353982 29 C 10.780084 11.772772 11.621963 10.443729 9.319237 30 C 10.267458 11.363520 11.376711 10.291147 9.073515 31 C 8.911920 10.034644 10.110672 9.076484 7.823901 32 H 7.867489 8.299758 8.023405 7.273170 6.785180 33 H 9.013152 9.971212 10.031269 9.140906 8.092064 34 H 5.029531 5.920311 5.767780 4.661056 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173963 8.951184 8.567421 7.305165 6.340693 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152330 12.248317 11.207792 9.956586 44 H 7.008895 8.164278 8.484997 7.726835 6.498063 45 H 5.334527 6.432031 6.740162 6.042640 4.862032 46 H 6.414540 7.393458 7.255440 6.088991 4.861677 47 H 6.811017 7.960332 8.092214 7.109940 5.798123 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506526 5.411239 6.186115 6.971235 7.045928 33 H 3.029893 3.510058 3.877445 3.859462 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272318 9.073223 10.446620 11.099604 10.462017 38 H 9.975140 10.539333 11.924619 12.764096 12.310552 39 H 8.075057 8.096465 9.378558 10.519681 10.509933 40 H 5.840169 6.067124 7.410106 8.421895 8.264990 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031274 45 H 3.453177 4.465032 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748934 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986977 4.937441 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733381 8.487899 5.171035 5.219397 37 H 9.082574 8.327745 9.187012 5.558394 6.815493 38 H 10.966877 9.048690 10.807322 6.942562 8.936772 39 H 9.374147 7.326324 9.422424 4.961485 8.060639 40 H 7.073696 6.437730 7.516879 2.702935 5.604248 41 H 3.371253 5.057003 4.095720 3.176298 4.531471 42 H 3.392062 7.728160 4.621493 6.934235 6.071579 43 H 2.137780 7.850290 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683800 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055820 46 H 4.260038 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731754 9.991239 7.242789 5.377131 42 H 11.087191 12.184127 13.834676 11.494204 9.442591 43 H 9.715102 11.114753 13.068664 11.478343 9.188129 44 H 5.965648 7.011459 8.965210 8.253509 6.074780 45 H 4.771473 5.428486 7.244059 6.627515 4.575446 46 H 5.813915 6.860718 8.424548 6.308424 3.967540 47 H 5.432663 7.011773 8.900370 7.515200 5.116867 48 H 6.732063 8.111576 9.907311 8.017843 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539567 7.164288 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092634 4.758718 4.400694 47 H 4.916960 6.925608 6.014277 4.911067 4.845064 48 H 3.563138 5.188305 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574556050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030483033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000009 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2570 2518. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2798 404. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000239 -0.000002996 -0.000001911 2 9 -0.000000522 -0.000001594 -0.000000914 3 9 0.000002075 0.000002611 0.000001311 4 8 0.000000612 0.000000721 0.000000452 5 7 -0.000001924 0.000000687 0.000000776 6 7 -0.000002365 0.000001524 0.000001360 7 7 -0.000002903 0.000002288 0.000001836 8 7 0.000000463 -0.000000887 -0.000000610 9 7 0.000000144 0.000002003 0.000001259 10 6 -0.000002716 0.000002145 0.000001947 11 6 -0.000002391 0.000001068 0.000001078 12 6 -0.000001405 -0.000000274 0.000000059 13 6 0.000000072 -0.000000202 -0.000000119 14 6 0.000000774 -0.000001276 -0.000000979 15 6 0.000002295 -0.000001210 -0.000001190 16 6 0.000000394 -0.000001596 -0.000001066 17 6 -0.000000294 -0.000002579 -0.000001508 18 6 0.000000040 -0.000001378 -0.000000926 19 6 0.000000176 0.000001373 0.000000949 20 6 0.000000020 -0.000000659 -0.000000481 21 6 -0.000000676 -0.000001069 -0.000000517 22 6 -0.000000811 -0.000000295 -0.000000073 23 6 0.000000114 0.000000721 0.000000389 24 6 0.000000820 0.000001121 0.000000486 25 6 0.000000742 0.000000456 0.000000139 26 6 0.000000521 0.000000156 -0.000000018 27 6 0.000001095 0.000001255 0.000000642 28 6 0.000001555 0.000001550 0.000000666 29 6 0.000001097 0.000000838 0.000000358 30 6 0.000000394 -0.000000222 -0.000000205 31 6 0.000000230 -0.000000589 -0.000000390 32 1 -0.000002989 0.000003066 0.000002488 33 1 -0.000002277 0.000000668 0.000000844 34 1 0.000000521 0.000000512 0.000000111 35 1 0.000000373 -0.000002001 -0.000001322 36 1 -0.000000737 -0.000003130 -0.000001873 37 1 -0.000001293 -0.000001890 -0.000000957 38 1 -0.000001228 -0.000000672 -0.000000192 39 1 0.000001405 0.000001955 0.000000993 40 1 0.000001350 0.000000714 0.000000243 41 1 0.000001457 0.000001835 0.000000906 42 1 0.000001367 0.000001120 0.000000457 43 1 0.000000158 -0.000000834 -0.000000563 44 1 -0.000001822 -0.000001033 -0.000000290 45 1 -0.000001706 -0.000000658 -0.000000131 46 1 0.000002708 -0.000000436 -0.000000749 47 1 0.000002733 -0.000001927 -0.000001703 48 1 0.000002594 -0.000000977 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000032 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 1.77D-11 DEPred=-4.31D-12 R=-4.11D+00 Trust test=-4.11D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.09052452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.426362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706575 2 9 0 -2.013902 10.796827 2.824171 3 9 0 2.464211 9.475790 0.054676 4 8 0 1.049263 8.394193 4.507853 5 7 0 1.082886 11.160498 5.095212 6 7 0 2.109124 10.876171 5.923585 7 7 0 2.699900 12.491242 4.453087 8 7 0 -0.529462 7.361485 6.476718 9 7 0 3.814895 4.263603 11.912353 10 6 0 3.051023 11.701021 5.500404 11 6 0 1.453070 12.115828 4.224251 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387621 8.322163 4.372803 15 6 0 -1.376699 7.099895 3.447590 16 6 0 -1.519711 7.874382 5.800287 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735899 11.210895 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089885 6.417056 10.052482 22 6 0 0.857215 5.852474 10.892011 23 6 0 2.034409 5.315565 10.349295 24 6 0 2.251699 5.350590 8.964500 25 6 0 1.295014 5.914483 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323244 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394709 10.599310 0.128557 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737368 5.970461 33 1 0 0.791192 12.502601 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104579 8.979823 37 1 0 -0.985659 6.851652 10.484770 38 1 0 0.697435 5.832006 11.965094 39 1 0 3.163590 4.934106 8.548903 40 1 0 1.454385 5.936721 7.061482 41 1 0 1.972790 8.705779 2.481423 42 1 0 0.543986 10.955174 -0.885127 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975081 11.057001 4.874436 45 1 0 -0.276062 10.079115 6.177952 46 1 0 -0.498536 6.482910 3.651311 47 1 0 -2.273882 6.495026 3.601593 48 1 0 -1.346515 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241511 4.796115 0.000000 5 N 5.414368 3.857457 5.491202 2.828173 0.000000 6 N 5.918658 5.158682 6.044108 3.047592 1.349151 7 N 7.604254 5.267289 5.338026 4.417399 2.190419 8 N 2.553787 5.229362 7.394254 2.726772 4.352094 9 N 9.344814 12.619546 13.022894 8.918359 10.074942 10 C 7.199027 5.799418 5.912017 3.990903 2.080843 11 C 6.558816 3.964830 5.037615 3.754205 1.344717 12 C 4.052413 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025208 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302496 9.520254 4.940033 5.875122 18 C 2.541727 6.310524 8.754308 4.025745 5.293922 19 C 8.184068 11.505281 12.133929 7.885543 9.078206 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667913 10.762685 5.995802 6.960615 22 C 6.075046 9.888376 11.539441 6.874206 7.863138 23 C 6.759568 10.151874 11.111768 6.676145 7.916693 24 C 6.290302 9.249891 9.820764 5.529111 7.077608 25 C 4.973004 7.936141 8.906639 4.399950 6.066379 26 C 5.254860 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572532 28 C 7.602522 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045412 30 C 6.926738 2.346904 3.614158 4.797022 4.627958 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994049 6.873613 6.522720 4.708325 3.122847 33 H 6.728628 3.344513 4.855340 4.247144 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237578 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793492 37 H 4.426876 8.677929 11.294891 6.499529 7.203635 38 H 6.776609 10.749756 12.580013 7.892974 8.702682 39 H 7.115645 9.692805 9.657532 5.724742 7.417901 40 H 4.911216 7.321506 7.914549 3.567116 5.593932 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008080 43 H 7.368714 2.559799 4.514153 5.767061 5.364678 44 H 4.108317 2.313098 6.128543 3.364951 2.072362 45 H 3.472943 3.844873 6.735549 2.717477 2.046571 46 H 4.221828 4.646544 5.538139 2.604293 5.144469 47 H 3.518548 4.379209 6.626848 3.933374 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429571 6.390482 0.000000 9 N 9.083009 11.161448 7.616853 0.000000 10 C 1.321603 1.358164 5.710046 9.849456 0.000000 11 C 2.203381 1.322076 5.622082 11.240221 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342520 2.936185 9.932448 4.233660 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001864 2.305017 7.760174 7.317597 18 C 5.207980 7.321511 1.376174 6.856096 6.512292 19 C 8.153584 10.291414 6.471179 1.163359 9.006878 20 C 5.575666 7.805380 2.454857 5.389449 6.798394 21 C 6.462750 8.719625 3.724415 4.831541 7.648987 22 C 7.175658 9.430190 4.867731 3.509057 8.251529 23 C 7.107238 9.311202 5.075045 2.592278 8.082035 24 C 6.308687 8.458288 4.238822 3.509268 7.277833 25 C 5.492524 7.666672 2.858267 4.832168 6.595781 26 C 3.956540 4.229988 4.394267 11.252934 4.540620 27 C 4.285104 4.257644 5.156893 11.401964 4.591683 28 C 5.349024 4.780781 6.511809 12.710872 5.401305 29 C 6.049646 5.253082 7.185871 13.809299 6.093153 30 C 5.821938 5.226268 6.663021 13.695086 6.053956 31 C 4.845275 4.734394 5.331328 12.482714 5.328043 32 H 2.100639 2.150681 6.335897 9.550246 1.081672 33 H 3.230915 2.150446 6.104119 12.182885 3.146765 34 H 3.244093 4.993177 1.871395 8.084037 4.359048 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861117 8.893529 3.349020 7.722134 8.170932 37 H 6.824869 9.042650 4.066021 5.637492 8.040838 38 H 7.996017 10.236481 5.828109 3.490161 9.043060 39 H 6.581210 8.608195 4.881061 3.490927 7.422745 40 H 5.110935 7.163573 2.511484 5.648211 6.181696 41 H 4.071567 4.329651 4.902118 10.586252 4.387288 42 H 6.986734 5.958523 8.262182 14.807143 6.900473 43 H 6.627069 5.915891 7.425731 14.613903 6.837940 44 H 3.262780 3.967375 4.052495 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762864 46 H 5.591409 6.853676 2.959015 9.579970 6.576259 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028823 6.809968 4.157436 11.270755 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324812 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781258 3.914684 4.691802 18 C 6.620001 4.331808 4.226515 3.661933 4.345186 19 C 10.281982 8.883464 8.850535 8.888888 9.227830 20 C 7.321848 5.299509 5.225501 4.916065 5.463557 21 C 8.296083 6.323469 6.462055 6.129625 6.763635 22 C 9.167534 7.399503 7.522739 7.323847 7.871838 23 C 9.170479 7.597957 7.554993 7.514545 7.902723 24 C 8.299169 6.772814 6.532828 6.569519 6.830932 25 C 7.332745 5.582681 5.284207 5.209738 5.523343 26 C 3.187050 2.502835 1.520207 2.534757 3.001355 27 C 3.557962 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493848 5.048854 4.347037 5.135730 5.138071 30 C 4.199804 4.366738 3.844403 4.425715 4.666132 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596032 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365932 2.663780 1.921353 2.471824 3.048570 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685946 5.840076 4.953261 5.697625 37 H 8.535399 6.468709 6.753632 6.299215 7.052406 38 H 9.998902 8.254145 8.482644 8.257798 8.857621 39 H 8.556028 7.242464 6.880326 7.045017 7.164374 40 H 6.799356 5.117475 4.578739 4.582175 4.735844 41 H 3.864711 3.802707 2.723001 3.875157 3.838152 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862907 5.049458 4.694525 5.099561 5.379518 44 H 2.727594 1.090503 2.193518 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692784 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514052 6.830261 6.574604 11.406288 7.713078 32 H 6.759464 7.928160 7.032791 8.803405 7.107635 33 H 5.676759 7.563837 7.156548 11.194096 8.009231 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839397 42 H 7.644925 10.048592 9.603846 13.824030 10.567394 43 H 6.510146 8.765873 8.639110 13.541962 9.826088 44 H 3.359001 5.079781 4.953021 9.799768 6.063346 45 H 2.559325 3.872746 3.486412 8.044743 4.415804 46 H 2.756281 4.797668 4.168665 8.517690 5.050027 47 H 2.702896 4.532621 4.420899 9.432838 5.596719 48 H 3.435155 5.726815 5.396808 10.189073 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849213 6.649383 27 C 8.626744 9.520298 9.268238 8.057029 6.988825 28 C 10.013041 10.904589 10.627080 9.395071 8.353976 29 C 10.780092 11.772779 11.621965 10.443724 9.319231 30 C 10.267465 11.363527 11.376712 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823896 32 H 7.867473 8.299735 8.023364 7.273112 6.785127 33 H 9.013162 9.971215 10.031253 9.140873 8.092033 34 H 5.029538 5.920318 5.767782 4.661052 3.470597 35 H 6.797984 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951193 8.567424 7.305160 6.340686 42 H 11.858651 12.838873 12.658546 11.460488 10.359556 43 H 11.003394 12.152336 12.248318 11.207787 9.956581 44 H 7.008911 8.164290 8.484999 7.726827 6.498055 45 H 5.334540 6.432042 6.740162 6.042629 4.862020 46 H 6.414539 7.393460 7.255446 6.088999 4.861686 47 H 6.811012 7.960329 8.092217 7.109950 5.798132 48 H 7.817978 8.910327 8.888744 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506546 5.411271 6.186158 6.971277 7.045961 33 H 3.029879 3.510033 3.877424 3.859452 3.416729 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272331 9.073236 10.446634 11.099617 10.462030 38 H 9.975151 10.539345 11.924631 12.764108 12.310562 39 H 8.075046 8.096455 9.378548 10.519671 10.509924 40 H 5.840156 6.067109 7.410092 8.421882 8.264979 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960763 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785988 5.491123 5.257612 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283434 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362695 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986967 4.937420 0.000000 35 H 2.822265 7.099926 4.713166 3.478063 0.000000 36 H 7.829450 8.733364 8.487915 5.171036 5.219397 37 H 9.082587 8.327743 9.187039 5.558406 6.815497 38 H 10.966887 9.048677 10.807336 6.942572 8.936775 39 H 9.374138 7.326252 9.422375 4.961476 8.060637 40 H 7.073685 6.437665 7.516832 2.702918 5.604246 41 H 3.371253 5.057034 4.095691 3.176298 4.531468 42 H 3.392062 7.728207 4.621485 6.934235 6.071577 43 H 2.137780 7.850321 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683811 3.641946 2.564588 45 H 4.096521 4.613897 3.792836 2.552914 3.055815 46 H 4.260038 7.310677 6.159196 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991252 7.242777 5.377115 42 H 11.087191 12.184140 13.834688 11.494194 9.442579 43 H 9.715104 11.114766 13.068675 11.478333 9.188119 44 H 5.965662 7.011485 8.965228 8.253493 6.074763 45 H 4.771479 5.428510 7.244076 6.627498 4.575423 46 H 5.813911 6.860715 8.424548 6.308436 3.967554 47 H 5.432655 7.011763 8.900363 7.515214 5.116884 48 H 6.732059 8.111574 9.907312 8.017851 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067819 1.773145 0.000000 46 H 3.523810 6.455019 6.092633 4.758722 4.400693 47 H 4.916954 6.925602 6.014276 4.911072 4.845060 48 H 3.563132 5.188299 4.585998 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573321369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029248637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000013 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2298 2124. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000200 -0.000003031 -0.000001846 2 9 -0.000000474 -0.000001624 -0.000000963 3 9 0.000002173 0.000002609 0.000001254 4 8 0.000000636 0.000000780 0.000000271 5 7 -0.000002196 0.000000686 0.000000848 6 7 -0.000002135 0.000001368 0.000001177 7 7 -0.000002678 0.000002058 0.000001857 8 7 0.000000360 -0.000000858 -0.000000706 9 7 0.000000124 0.000002000 0.000001234 10 6 -0.000002749 0.000002450 0.000001991 11 6 -0.000002417 0.000001145 0.000001259 12 6 -0.000001434 -0.000000457 -0.000000031 13 6 0.000000185 -0.000000099 -0.000000163 14 6 0.000000739 -0.000001323 -0.000000928 15 6 0.000002298 -0.000001087 -0.000001066 16 6 0.000000388 -0.000001703 -0.000001113 17 6 -0.000000459 -0.000002497 -0.000001595 18 6 0.000000027 -0.000001384 -0.000000858 19 6 0.000000012 0.000001507 0.000000791 20 6 0.000000046 -0.000000671 -0.000000369 21 6 -0.000000708 -0.000001012 -0.000000562 22 6 -0.000000457 -0.000000455 -0.000000169 23 6 0.000000060 0.000000713 0.000000514 24 6 0.000000777 0.000001097 0.000000685 25 6 0.000000823 0.000000372 0.000000122 26 6 0.000000476 0.000000179 0.000000056 27 6 0.000001241 0.000001240 0.000000547 28 6 0.000001355 0.000001575 0.000000842 29 6 0.000001137 0.000000855 0.000000302 30 6 0.000000498 -0.000000255 -0.000000239 31 6 0.000000072 -0.000000523 -0.000000344 32 1 -0.000003017 0.000003064 0.000002444 33 1 -0.000002342 0.000000721 0.000000811 34 1 0.000000603 0.000000377 0.000000289 35 1 0.000000332 -0.000001986 -0.000001335 36 1 -0.000000653 -0.000003142 -0.000001854 37 1 -0.000001297 -0.000001837 -0.000000964 38 1 -0.000001226 -0.000000634 -0.000000218 39 1 0.000001350 0.000001939 0.000001000 40 1 0.000001313 0.000000715 0.000000199 41 1 0.000001451 0.000001835 0.000000916 42 1 0.000001355 0.000001120 0.000000488 43 1 0.000000138 -0.000000841 -0.000000555 44 1 -0.000001852 -0.000001022 -0.000000378 45 1 -0.000001710 -0.000000581 -0.000000078 46 1 0.000002713 -0.000000444 -0.000000759 47 1 0.000002723 -0.000001962 -0.000001721 48 1 0.000002600 -0.000000977 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000041 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -1.46D-11 DEPred=-7.43D-12 R= 1.96D+00 Trust test= 1.96D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.20193590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 -0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10986 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D11 3.13983 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0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.074871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984564 6.706578 2 9 0 -2.013902 10.796817 2.824168 3 9 0 2.464230 9.475807 0.054691 4 8 0 1.049265 8.394189 4.507856 5 7 0 1.082878 11.160503 5.095207 6 7 0 2.109131 10.876172 5.923560 7 7 0 2.699872 12.491267 4.453074 8 7 0 -0.529463 7.361478 6.476717 9 7 0 3.814890 4.263588 11.912350 10 6 0 3.051017 11.701035 5.500375 11 6 0 1.453042 12.115847 4.224254 12 6 0 -0.144421 10.404212 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387620 8.322158 4.372804 15 6 0 -1.376693 7.099889 3.447591 16 6 0 -1.519711 7.874377 5.800287 17 6 0 -2.201389 7.296840 8.062147 18 6 0 -0.888186 7.035688 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089874 6.417077 10.052485 22 6 0 0.857225 5.852492 10.892014 23 6 0 2.034405 5.315556 10.349294 24 6 0 2.251682 5.350556 8.964496 25 6 0 1.294999 5.914453 8.134171 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203948 9.323249 2.033712 28 6 0 1.350992 9.800109 0.739066 29 6 0 0.394722 10.599317 0.128564 30 6 0 -0.748824 10.926074 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737383 5.970417 33 1 0 0.791148 12.502626 3.462589 34 1 0 0.849608 7.941599 5.352553 35 1 0 -2.242404 8.956943 4.125577 36 1 0 -2.739525 7.104591 8.979829 37 1 0 -0.985636 6.851697 10.484775 38 1 0 0.697456 5.832045 11.965099 39 1 0 3.163563 4.934051 8.548897 40 1 0 1.454359 5.936672 7.061477 41 1 0 1.972801 8.705787 2.481434 42 1 0 0.544002 10.955184 -0.885118 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975088 11.056991 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498530 6.482906 3.651314 47 1 0 -2.273876 6.495019 3.601591 48 1 0 -1.346507 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857451 5.491188 2.828181 0.000000 6 N 5.918663 5.158675 6.044067 3.047585 1.349151 7 N 7.604248 5.267273 5.338005 4.417415 2.190420 8 N 2.553787 5.229362 7.394256 2.726773 4.352104 9 N 9.344814 12.619546 13.022887 8.918356 10.074957 10 C 7.199030 5.799405 5.911974 3.990907 2.080843 11 C 6.558804 3.964817 5.037616 3.754225 1.344717 12 C 4.052404 3.005696 5.794457 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900318 2.441686 3.831635 15 C 3.744836 3.802889 5.648845 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302492 9.520255 4.940031 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505281 12.133923 7.885541 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667905 10.762675 5.995792 6.960606 22 C 6.075047 9.888370 11.539430 6.874196 7.863133 23 C 6.759568 10.151874 11.111764 6.676143 7.916707 24 C 6.290301 9.249897 9.820769 5.529119 7.077640 25 C 4.973003 7.936147 8.906647 4.399959 6.066411 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626400 2.351194 2.647351 3.572522 28 C 7.602524 4.082106 1.346418 4.033786 4.571491 29 C 7.848567 3.620325 2.355970 4.946636 5.045397 30 C 6.926737 2.346904 3.614158 4.797021 4.627945 31 C 5.594077 1.355625 4.073139 3.684588 3.621761 32 H 7.994057 6.873599 6.522662 4.708324 3.122848 33 H 6.728608 3.344499 4.855370 4.247171 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244497 3.361237 4.105285 36 H 2.451018 7.214653 10.599992 6.001378 6.793488 37 H 4.426878 8.677914 11.294874 6.499512 7.203610 38 H 6.776610 10.749746 12.579997 7.892960 8.702668 39 H 7.115643 9.692816 9.657544 5.724756 7.417947 40 H 4.911213 7.321518 7.914567 3.567138 5.593981 41 H 6.561619 4.514828 2.592975 2.248644 3.694510 42 H 8.887388 4.508520 2.599822 5.991507 6.008064 43 H 7.368712 2.559799 4.514153 5.767060 5.364665 44 H 4.108300 2.313100 6.128542 3.364951 2.072360 45 H 3.472938 3.844878 6.735542 2.717477 2.046572 46 H 4.221834 4.646542 5.538150 2.604292 5.144472 47 H 3.518558 4.379205 6.626859 3.933374 5.938470 48 H 4.646111 3.475035 4.927588 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429587 6.390499 0.000000 9 N 9.083033 11.161486 7.616852 0.000000 10 C 1.321603 1.358164 5.710065 9.849494 0.000000 11 C 2.203381 1.322076 5.622094 11.240246 2.086644 12 C 2.430593 3.595027 3.343744 9.959105 3.466849 13 C 3.268305 4.342522 2.936185 9.932445 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833472 3.156238 10.327115 6.707390 16 C 4.711100 6.398089 1.304306 8.879926 5.968653 17 C 5.997146 8.001865 2.305017 7.760174 7.317608 18 C 5.207995 7.321524 1.376173 6.856095 6.512310 19 C 8.153608 10.291450 6.471178 1.163359 9.006915 20 C 5.575686 7.805401 2.454857 5.389448 6.798419 21 C 6.462753 8.719626 3.724412 4.831541 7.648994 22 C 7.175665 9.430198 4.867729 3.509057 8.251542 23 C 7.107261 9.311235 5.075044 2.592278 8.082070 24 C 6.308728 8.458343 4.238823 3.509268 7.277888 25 C 5.492565 7.666722 2.858268 4.832167 6.595833 26 C 3.956519 4.229980 4.394268 11.252931 4.540602 27 C 4.285072 4.257633 5.156894 11.401959 4.591654 28 C 5.348987 4.780760 6.511810 12.710867 5.401266 29 C 6.049613 5.253054 7.185873 13.809295 6.093115 30 C 5.821914 5.226241 6.663021 13.695083 6.053926 31 C 4.845257 4.734376 5.331328 12.482711 5.328022 32 H 2.100639 2.150680 6.335918 9.550295 1.081672 33 H 3.230915 2.150446 6.104129 12.182907 3.146765 34 H 3.244097 4.993197 1.871397 8.084034 4.359061 35 H 5.084491 6.084800 3.317761 10.924845 6.118858 36 H 6.861128 8.893528 3.349020 7.722132 8.170941 37 H 6.824857 9.042629 4.066017 5.637493 8.040826 38 H 7.996014 10.236476 5.828107 3.490162 9.043061 39 H 6.581263 8.608269 4.881063 3.490926 7.422818 40 H 5.110992 7.163643 2.511487 5.648211 6.181766 41 H 4.071534 4.329648 4.902120 10.586246 4.387262 42 H 6.986699 5.958491 8.262183 14.807139 6.900431 43 H 6.627048 5.915862 7.425731 14.613901 6.837910 44 H 3.262784 3.967371 4.052492 10.891575 4.125059 45 H 2.527677 4.201175 2.745725 9.134520 3.762869 46 H 5.591403 6.853685 2.959011 9.579963 6.576259 47 H 6.617915 7.836976 3.472762 10.541398 7.685211 48 H 6.028812 6.809966 4.157433 11.270748 6.880021 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324819 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413983 2.953170 2.505721 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620006 4.331805 4.226513 3.661932 4.345186 19 C 10.282006 8.883465 8.850533 8.888885 9.227824 20 C 7.321860 5.299507 5.225499 4.916064 5.463555 21 C 8.296074 6.323453 6.462044 6.129622 6.763636 22 C 9.167532 7.399491 7.522731 7.323843 7.871838 23 C 9.170500 7.597958 7.554991 7.514543 7.902718 24 C 8.299210 6.772828 6.532834 6.569519 6.830924 25 C 7.332784 5.582696 5.284214 5.209738 5.523336 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631770 3.688101 28 C 4.185642 4.691618 3.804263 4.784180 4.697612 29 C 4.493838 5.048850 4.347037 5.135734 5.138077 30 C 4.199790 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552771 33 H 1.080664 2.847508 3.526885 4.801233 5.821454 34 H 4.365952 2.663783 1.921355 2.471826 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081200 5.685937 5.840072 4.953262 5.697631 37 H 8.535371 6.468682 6.753614 6.299210 7.052410 38 H 9.998888 8.254126 8.482631 8.257793 8.857622 39 H 8.556087 7.242487 6.880339 7.045019 7.164364 40 H 6.799415 5.117504 4.578757 4.582177 4.735832 41 H 3.864723 3.802702 2.723000 3.875161 3.838160 42 H 5.317817 6.094000 5.431359 6.189485 6.109397 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727587 1.090503 2.193516 2.810895 4.225616 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988900 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263831 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217376 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129057 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977075 8.523887 12.808930 9.494788 30 C 5.864821 8.201985 7.933820 12.641436 9.044798 31 C 4.514052 6.830258 6.574602 11.406286 7.713076 32 H 6.759476 7.928177 7.032814 8.803452 7.107667 33 H 5.676759 7.563823 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020670 3.706119 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408994 39 H 6.175227 5.882381 4.631245 2.673439 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644928 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826086 44 H 3.358994 5.079767 4.953012 9.799767 6.063341 45 H 2.559328 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797673 4.168665 8.517683 5.050025 47 H 2.702897 4.532629 4.420901 9.432834 5.596719 48 H 3.435155 5.726818 5.396808 10.189067 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949004 7.849219 6.649390 27 C 8.626733 9.520288 9.268235 8.057034 6.988833 28 C 10.013030 10.904579 10.627077 9.395077 8.353984 29 C 10.780082 11.772770 11.621963 10.443729 9.319238 30 C 10.267456 11.363518 11.376710 10.291148 9.073516 31 C 8.911918 10.034642 10.110671 9.076485 7.823902 32 H 7.867487 8.299756 8.023408 7.273177 6.785187 33 H 9.013148 9.971209 10.031270 9.140911 8.092069 34 H 5.029529 5.920309 5.767779 4.661057 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940054 4.261550 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084695 41 H 8.173961 8.951182 8.567420 7.305166 6.340694 42 H 11.858641 12.838863 12.658544 11.460494 10.359563 43 H 11.003384 12.152328 12.248316 11.207793 9.956587 44 H 7.008892 8.164275 8.484997 7.726837 6.498065 45 H 5.334524 6.432029 6.740161 6.042642 4.862035 46 H 6.414540 7.393459 7.255440 6.088989 4.861676 47 H 6.811019 7.960333 8.092214 7.109939 5.798121 48 H 7.817978 8.910325 8.888739 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506523 5.411234 6.186109 6.971230 7.045924 33 H 3.029896 3.510062 3.877449 3.859465 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048138 5.009179 5.062404 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272314 9.073219 10.446617 11.099601 10.462014 38 H 9.975137 10.539330 11.924616 12.764093 12.310549 39 H 8.075059 8.096467 9.378561 10.519683 10.509935 40 H 5.840172 6.067127 7.410109 8.421898 8.264993 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908331 4.960763 4.031274 45 H 3.453177 4.465031 5.683894 6.108657 5.413907 46 H 3.330016 3.685460 4.785996 5.491129 5.257614 47 H 4.009170 4.748935 5.679554 6.002382 5.433434 48 H 2.665080 3.207654 3.966913 4.283441 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362671 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986977 4.937444 0.000000 35 H 2.822265 7.099923 4.713158 3.478065 0.000000 36 H 7.829447 8.733381 8.487896 5.171034 5.219397 37 H 9.082571 8.327740 9.187005 5.558391 6.815492 38 H 10.966874 9.048687 10.807317 6.942560 8.936771 39 H 9.374149 7.326334 9.422432 4.961487 8.060639 40 H 7.073699 6.437740 7.516887 2.702939 5.604249 41 H 3.371253 5.056998 4.095724 3.176297 4.531472 42 H 3.392062 7.728154 4.621495 6.934235 6.071580 43 H 2.137780 7.850286 3.939586 6.552773 4.572899 44 H 2.797609 5.163373 2.683798 3.641946 2.564582 45 H 4.096523 4.613904 3.792831 2.552915 3.055820 46 H 4.260038 7.310675 6.159214 2.615239 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764832 5.621642 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307958 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731750 9.991236 7.242791 5.377134 42 H 11.087191 12.184123 13.834673 11.494206 9.442594 43 H 9.715102 11.114750 13.068662 11.478344 9.188131 44 H 5.965646 7.011453 8.965206 8.253512 6.074785 45 H 4.771471 5.428481 7.244055 6.627519 4.575452 46 H 5.813916 6.860719 8.424549 6.308423 3.967538 47 H 5.432665 7.011776 8.900371 7.515198 5.116864 48 H 6.732064 8.111576 9.907311 8.017842 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957390 4.510143 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523819 6.455026 6.092634 4.758717 4.400694 47 H 4.916962 6.925609 6.014277 4.911066 4.845064 48 H 3.563140 5.188307 4.585999 4.420073 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8575285513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8031212448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000017 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 79. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000233 -0.000002993 -0.000001906 2 9 -0.000000555 -0.000001584 -0.000000897 3 9 0.000002043 0.000002617 0.000001335 4 8 0.000000607 0.000000704 0.000000490 5 7 -0.000001869 0.000000599 0.000000847 6 7 -0.000002450 0.000001541 0.000001392 7 7 -0.000002875 0.000002270 0.000001976 8 7 0.000000520 -0.000000904 -0.000000602 9 7 0.000000176 0.000001988 0.000001289 10 6 -0.000002681 0.000002196 0.000001791 11 6 -0.000002388 0.000001107 0.000000991 12 6 -0.000001401 -0.000000219 0.000000080 13 6 0.000000056 -0.000000253 -0.000000094 14 6 0.000000782 -0.000001280 -0.000000997 15 6 0.000002293 -0.000001232 -0.000001216 16 6 0.000000379 -0.000001553 -0.000001071 17 6 -0.000000281 -0.000002587 -0.000001486 18 6 0.000000000 -0.000001370 -0.000000922 19 6 0.000000099 0.000001410 0.000000883 20 6 0.000000018 -0.000000662 -0.000000488 21 6 -0.000000677 -0.000001073 -0.000000477 22 6 -0.000000842 -0.000000279 -0.000000072 23 6 0.000000186 0.000000687 0.000000403 24 6 0.000000832 0.000001113 0.000000510 25 6 0.000000749 0.000000458 0.000000128 26 6 0.000000533 0.000000148 -0.000000025 27 6 0.000001085 0.000001256 0.000000641 28 6 0.000001599 0.000001550 0.000000618 29 6 0.000001083 0.000000833 0.000000385 30 6 0.000000383 -0.000000218 -0.000000207 31 6 0.000000259 -0.000000588 -0.000000434 32 1 -0.000003015 0.000003048 0.000002490 33 1 -0.000002289 0.000000668 0.000000834 34 1 0.000000498 0.000000546 0.000000068 35 1 0.000000376 -0.000002001 -0.000001320 36 1 -0.000000741 -0.000003125 -0.000001894 37 1 -0.000001285 -0.000001891 -0.000000962 38 1 -0.000001231 -0.000000667 -0.000000194 39 1 0.000001399 0.000001954 0.000000984 40 1 0.000001348 0.000000709 0.000000241 41 1 0.000001462 0.000001833 0.000000906 42 1 0.000001370 0.000001119 0.000000455 43 1 0.000000163 -0.000000836 -0.000000563 44 1 -0.000001818 -0.000001037 -0.000000272 45 1 -0.000001710 -0.000000675 -0.000000130 46 1 0.000002712 -0.000000436 -0.000000745 47 1 0.000002737 -0.000001916 -0.000001698 48 1 0.000002594 -0.000000974 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000037 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -2.96D-11 DEPred=-1.07D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.29479661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.378966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464214 9.475794 0.054678 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095212 6 7 0 2.109124 10.876170 5.923582 7 7 0 2.699896 12.491245 4.453087 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263601 11.912353 10 6 0 3.051022 11.701022 5.500402 11 6 0 1.453066 12.115830 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083993 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447589 16 6 0 -1.519711 7.874381 5.800286 17 6 0 -2.201390 7.296835 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735898 11.210894 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089882 6.417061 10.052482 22 6 0 0.857217 5.852479 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251696 5.350583 8.964499 25 6 0 1.295011 5.914477 8.134173 26 6 0 0.063129 9.644427 2.769077 27 6 0 1.203939 9.323245 2.033705 28 6 0 1.350980 9.800101 0.739057 29 6 0 0.394710 10.599312 0.128558 30 6 0 -0.748832 10.926075 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024541 11.737369 5.970457 33 1 0 0.791186 12.502604 3.462574 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125577 36 1 0 -2.739528 7.104582 8.979824 37 1 0 -0.985653 6.851663 10.484771 38 1 0 0.697441 5.832016 11.965095 39 1 0 3.163585 4.934095 8.548901 40 1 0 1.454379 5.936710 7.061480 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543988 10.955176 -0.885126 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273881 6.495024 3.601592 48 1 0 -1.346513 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414365 3.857457 5.491200 2.828174 0.000000 6 N 5.918656 5.158681 6.044103 3.047591 1.349150 7 N 7.604251 5.267288 5.338023 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352094 9 N 9.344814 12.619546 13.022893 8.918359 10.074943 10 C 7.199026 5.799417 5.912012 3.990904 2.080843 11 C 6.558813 3.964830 5.037615 3.754207 1.344717 12 C 4.052410 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831634 15 C 3.744832 3.802892 5.648836 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302495 9.520254 4.940033 5.875120 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184067 11.505281 12.133928 7.885543 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667911 10.762683 5.995800 6.960611 22 C 6.075046 9.888375 11.539439 6.874204 7.863134 23 C 6.759568 10.151874 11.111768 6.676145 7.916694 24 C 6.290302 9.249892 9.820765 5.529113 7.077613 25 C 4.973004 7.936142 8.906641 4.399952 6.066384 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602522 4.082106 1.346418 4.033787 4.571503 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627957 31 C 5.594079 1.355625 4.073139 3.684588 3.621770 32 H 7.994047 6.873612 6.522713 4.708324 3.122847 33 H 6.728624 3.344512 4.855344 4.247147 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237579 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214656 10.599991 6.001380 6.793490 37 H 4.426876 8.677926 11.294887 6.499525 7.203628 38 H 6.776609 10.749754 12.580009 7.892971 8.702677 39 H 7.115645 9.692808 9.657535 5.724745 7.417909 40 H 4.911215 7.321508 7.914554 3.567121 5.593941 41 H 6.561617 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368713 2.559799 4.514153 5.767061 5.364677 44 H 4.108314 2.313098 6.128543 3.364951 2.072361 45 H 3.472940 3.844873 6.735548 2.717477 2.046571 46 H 4.221829 4.646544 5.538142 2.604293 5.144470 47 H 3.518551 4.379208 6.626849 3.933374 5.938469 48 H 4.646107 3.475039 4.927579 3.338098 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083011 11.161451 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849459 0.000000 11 C 2.203381 1.322076 5.622083 11.240223 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268312 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997134 8.001862 2.305017 7.760174 7.317596 18 C 5.207980 7.321512 1.376173 6.856096 6.512293 19 C 8.153586 10.291417 6.471179 1.163359 9.006881 20 C 5.575667 7.805381 2.454857 5.389448 6.798395 21 C 6.462747 8.719622 3.724414 4.831541 7.648984 22 C 7.175656 9.430187 4.867731 3.509057 8.251527 23 C 7.107239 9.311205 5.075045 2.592278 8.082038 24 C 6.308693 8.458296 4.238823 3.509268 7.277840 25 C 5.492530 7.666679 2.858267 4.832168 6.595788 26 C 3.956537 4.229988 4.394268 11.252934 4.540618 27 C 4.285100 4.257643 5.156893 11.401963 4.591680 28 C 5.349020 4.780779 6.511809 12.710871 5.401300 29 C 6.049643 5.253080 7.185872 13.809298 6.093149 30 C 5.821936 5.226266 6.663021 13.695086 6.053953 31 C 4.845273 4.734393 5.331328 12.482713 5.328041 32 H 2.100639 2.150681 6.335898 9.550250 1.081672 33 H 3.230915 2.150446 6.104121 12.182887 3.146765 34 H 3.244093 4.993179 1.871395 8.084037 4.359049 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861116 8.893527 3.349020 7.722134 8.170930 37 H 6.824862 9.042642 4.066020 5.637492 8.040831 38 H 7.996012 10.236475 5.828109 3.490161 9.043054 39 H 6.581219 8.608207 4.881061 3.490927 7.422757 40 H 5.110946 7.163585 2.511484 5.648211 6.181709 41 H 4.071563 4.329650 4.902119 10.586251 4.387285 42 H 6.986730 5.958520 8.262182 14.807142 6.900468 43 H 6.627067 5.915889 7.425731 14.613903 6.837937 44 H 3.262780 3.967375 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745721 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579969 6.576259 47 H 6.617916 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732666 4.781257 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281984 8.883464 8.850535 8.888887 9.227829 20 C 7.321848 5.299508 5.225500 4.916065 5.463557 21 C 8.296078 6.323465 6.462052 6.129624 6.763635 22 C 9.167530 7.399500 7.522737 7.323846 7.871838 23 C 9.170481 7.597957 7.554992 7.514544 7.902722 24 C 8.299175 6.772817 6.532829 6.569519 6.830930 25 C 7.332751 5.582684 5.284208 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185644 4.691622 3.804264 4.784177 4.697605 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366738 3.844403 4.425715 4.666133 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847510 3.526873 4.801231 5.821446 34 H 4.365934 2.663781 1.921353 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081207 5.685944 5.840075 4.953262 5.697627 37 H 8.535390 6.468703 6.753628 6.299214 7.052407 38 H 9.998896 8.254140 8.482641 8.257797 8.857621 39 H 8.556038 7.242469 6.880329 7.045017 7.164372 40 H 6.799366 5.117481 4.578743 4.582175 4.735842 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317828 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977075 8.523887 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928159 7.032792 8.803409 7.107637 33 H 5.676759 7.563834 7.156547 11.194097 8.009231 34 H 2.412188 4.131127 3.107943 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767014 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765872 8.639110 13.541961 9.826087 44 H 3.359000 5.079778 4.953019 9.799768 6.063345 45 H 2.559325 3.872744 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532623 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999529 8.949005 7.849214 6.649385 27 C 8.626742 9.520296 9.268237 8.057030 6.988827 28 C 10.013038 10.904587 10.627080 9.395073 8.353978 29 C 10.780089 11.772777 11.621965 10.443725 9.319232 30 C 10.267463 11.363525 11.376712 10.291144 9.073511 31 C 8.911926 10.034648 10.110673 9.076481 7.823897 32 H 7.867470 8.299733 8.023367 7.273121 6.785135 33 H 9.013157 9.971212 10.031255 9.140879 8.092039 34 H 5.029536 5.920316 5.767781 4.661053 3.470599 35 H 6.797984 8.064120 8.383644 7.524492 6.151324 36 H 2.940051 4.261549 5.278874 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951190 8.567423 7.305161 6.340688 42 H 11.858649 12.838871 12.658546 11.460490 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956582 44 H 7.008907 8.164287 8.484998 7.726830 6.498057 45 H 5.334536 6.432039 6.740162 6.042632 4.862024 46 H 6.414539 7.393459 7.255444 6.088997 4.861684 47 H 6.811014 7.960330 8.092217 7.109947 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506543 5.411267 6.186153 6.971272 7.045957 33 H 3.029881 3.510037 3.877427 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272327 9.073232 10.446630 11.099613 10.462026 38 H 9.975148 10.539342 11.924628 12.764105 12.310559 39 H 8.075049 8.096458 9.378551 10.519674 10.509926 40 H 5.840160 6.067113 7.410096 8.421886 8.264982 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685454 4.785989 5.491125 5.257613 47 H 4.009169 4.748930 5.679547 6.002376 5.433432 48 H 2.665079 3.207648 3.966905 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362693 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937423 0.000000 35 H 2.822265 7.099925 4.713166 3.478063 0.000000 36 H 7.829449 8.733363 8.487911 5.171036 5.219397 37 H 9.082584 8.327736 9.187031 5.558403 6.815496 38 H 10.966884 9.048672 10.807330 6.942569 8.936774 39 H 9.374140 7.326265 9.422385 4.961479 8.060637 40 H 7.073688 6.437678 7.516842 2.702923 5.604247 41 H 3.371253 5.057030 4.095695 3.176298 4.531469 42 H 3.392062 7.728201 4.621487 6.934235 6.071577 43 H 2.137780 7.850318 3.939596 6.552772 4.572899 44 H 2.797608 5.163371 2.683809 3.641946 2.564588 45 H 4.096522 4.613897 3.792836 2.552914 3.055815 46 H 4.260038 7.310676 6.159199 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764843 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731763 9.991248 7.242781 5.377119 42 H 11.087190 12.184136 13.834684 11.494197 9.442582 43 H 9.715103 11.114762 13.068671 11.478336 9.188122 44 H 5.965659 7.011478 8.965223 8.253497 6.074768 45 H 4.771476 5.428503 7.244071 6.627503 4.575430 46 H 5.813912 6.860716 8.424548 6.308433 3.967550 47 H 5.432658 7.011766 8.900365 7.515211 5.116880 48 H 6.732060 8.111575 9.907312 8.017849 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164290 6.067819 1.773145 0.000000 46 H 3.523811 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911072 4.845061 48 H 3.563133 5.188300 4.585999 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574039793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029967017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000014 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1278 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3085 755. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000184 -0.000003038 -0.000001836 2 9 -0.000000485 -0.000001618 -0.000000951 3 9 0.000002157 0.000002609 0.000001266 4 8 0.000000664 0.000000785 0.000000268 5 7 -0.000002228 0.000000804 0.000000713 6 7 -0.000002027 0.000001301 0.000001329 7 7 -0.000002857 0.000001998 0.000001829 8 7 0.000000424 -0.000000892 -0.000000660 9 7 0.000000080 0.000002026 0.000001194 10 6 -0.000002737 0.000002464 0.000001978 11 6 -0.000002317 0.000001223 0.000001200 12 6 -0.000001475 -0.000000500 -0.000000039 13 6 0.000000174 -0.000000130 -0.000000146 14 6 0.000000756 -0.000001316 -0.000000942 15 6 0.000002294 -0.000001100 -0.000001073 16 6 0.000000301 -0.000001664 -0.000001145 17 6 -0.000000404 -0.000002504 -0.000001629 18 6 -0.000000007 -0.000001399 -0.000000773 19 6 0.000000275 0.000001350 0.000001024 20 6 0.000000040 -0.000000660 -0.000000391 21 6 -0.000000704 -0.000001011 -0.000000622 22 6 -0.000000625 -0.000000373 -0.000000120 23 6 -0.000000039 0.000000772 0.000000431 24 6 0.000000791 0.000001109 0.000000507 25 6 0.000000757 0.000000407 0.000000133 26 6 0.000000485 0.000000180 0.000000064 27 6 0.000001273 0.000001234 0.000000519 28 6 0.000001334 0.000001594 0.000000822 29 6 0.000001157 0.000000834 0.000000320 30 6 0.000000517 -0.000000256 -0.000000262 31 6 0.000000047 -0.000000499 -0.000000359 32 1 -0.000003016 0.000003057 0.000002457 33 1 -0.000002309 0.000000687 0.000000862 34 1 0.000000587 0.000000382 0.000000294 35 1 0.000000330 -0.000001980 -0.000001332 36 1 -0.000000652 -0.000003137 -0.000001872 37 1 -0.000001286 -0.000001852 -0.000000959 38 1 -0.000001211 -0.000000650 -0.000000194 39 1 0.000001387 0.000001926 0.000001007 40 1 0.000001327 0.000000711 0.000000208 41 1 0.000001448 0.000001834 0.000000921 42 1 0.000001351 0.000001117 0.000000497 43 1 0.000000138 -0.000000841 -0.000000552 44 1 -0.000001858 -0.000001012 -0.000000380 45 1 -0.000001709 -0.000000597 -0.000000055 46 1 0.000002717 -0.000000443 -0.000000756 47 1 0.000002722 -0.000001958 -0.000001717 48 1 0.000002599 -0.000000973 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000036 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 2.00D-11 DEPred=-7.38D-12 R=-2.71D+00 Trust test=-2.71D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.18023508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642912D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 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0.00000 0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.204885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984565 6.706578 2 9 0 -2.013901 10.796817 2.824169 3 9 0 2.464230 9.475807 0.054691 4 8 0 1.049265 8.394189 4.507856 5 7 0 1.082878 11.160504 5.095207 6 7 0 2.109131 10.876174 5.923559 7 7 0 2.699871 12.491269 4.453072 8 7 0 -0.529463 7.361478 6.476718 9 7 0 3.814889 4.263586 11.912350 10 6 0 3.051017 11.701037 5.500374 11 6 0 1.453040 12.115848 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083990 9.167698 4.205087 14 6 0 -1.387619 8.322158 4.372804 15 6 0 -1.376693 7.099889 3.447591 16 6 0 -1.519711 7.874377 5.800287 17 6 0 -2.201389 7.296841 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735885 11.210893 20 6 0 0.111699 6.450421 8.664229 21 6 0 -0.089874 6.417077 10.052485 22 6 0 0.857225 5.852491 10.892014 23 6 0 2.034405 5.315554 10.349295 24 6 0 2.251682 5.350555 8.964496 25 6 0 1.294999 5.914452 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203948 9.323249 2.033712 28 6 0 1.350992 9.800108 0.739066 29 6 0 0.394722 10.599316 0.128564 30 6 0 -0.748824 10.926073 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737386 5.970416 33 1 0 0.791146 12.502626 3.462588 34 1 0 0.849609 7.941599 5.352553 35 1 0 -2.242404 8.956943 4.125577 36 1 0 -2.739525 7.104592 8.979830 37 1 0 -0.985636 6.851697 10.484775 38 1 0 0.697456 5.832044 11.965099 39 1 0 3.163562 4.934049 8.548897 40 1 0 1.454358 5.936672 7.061477 41 1 0 1.972801 8.705787 2.481434 42 1 0 0.544002 10.955183 -0.885118 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975088 11.056990 4.874440 45 1 0 -0.276057 10.079112 6.177956 46 1 0 -0.498530 6.482906 3.651315 47 1 0 -2.273876 6.495019 3.601592 48 1 0 -1.346506 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893380 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414361 3.857451 5.491188 2.828181 0.000000 6 N 5.918664 5.158674 6.044067 3.047586 1.349151 7 N 7.604247 5.267271 5.338005 4.417416 2.190420 8 N 2.553787 5.229362 7.394256 2.726773 4.352105 9 N 9.344814 12.619547 13.022888 8.918357 10.074960 10 C 7.199030 5.799404 5.911974 3.990908 2.080843 11 C 6.558803 3.964816 5.037616 3.754226 1.344717 12 C 4.052403 3.005696 5.794457 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900318 2.441686 3.831635 15 C 3.744837 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302492 9.520255 4.940031 5.875120 18 C 2.541726 6.310522 8.754309 4.025743 5.293927 19 C 8.184067 11.505282 12.133924 7.885542 9.078223 20 C 3.979944 7.583907 9.423986 4.683236 5.988822 21 C 4.700435 8.667905 10.762675 5.995792 6.960608 22 C 6.075047 9.888370 11.539431 6.874197 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916709 24 C 6.290301 9.249897 9.820770 5.529119 7.077642 25 C 4.973003 7.936148 8.906647 4.399959 6.066413 26 C 5.254858 2.375945 3.627894 2.357729 2.957910 27 C 6.423560 3.626401 2.351194 2.647351 3.572522 28 C 7.602524 4.082106 1.346418 4.033786 4.571491 29 C 7.848566 3.620325 2.355970 4.946636 5.045397 30 C 6.926737 2.346904 3.614158 4.797021 4.627945 31 C 5.594077 1.355625 4.073139 3.684588 3.621761 32 H 7.994057 6.873598 6.522662 4.708325 3.122848 33 H 6.728607 3.344497 4.855370 4.247172 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237590 35 H 2.859032 2.265174 6.244496 3.361237 4.105284 36 H 2.451018 7.214653 10.599992 6.001378 6.793488 37 H 4.426878 8.677915 11.294875 6.499513 7.203611 38 H 6.776610 10.749746 12.579997 7.892961 8.702670 39 H 7.115643 9.692817 9.657545 5.724756 7.417949 40 H 4.911213 7.321518 7.914567 3.567138 5.593983 41 H 6.561619 4.514828 2.592975 2.248644 3.694510 42 H 8.887388 4.508521 2.599822 5.991507 6.008064 43 H 7.368712 2.559799 4.514153 5.767060 5.364665 44 H 4.108298 2.313100 6.128543 3.364951 2.072360 45 H 3.472938 3.844879 6.735542 2.717476 2.046573 46 H 4.221834 4.646542 5.538150 2.604292 5.144472 47 H 3.518559 4.379205 6.626858 3.933373 5.938470 48 H 4.646111 3.475036 4.927588 3.338096 5.216046 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429588 6.390500 0.000000 9 N 9.083037 11.161490 7.616852 0.000000 10 C 1.321603 1.358164 5.710066 9.849499 0.000000 11 C 2.203381 1.322076 5.622095 11.240249 2.086644 12 C 2.430593 3.595027 3.343744 9.959107 3.466849 13 C 3.268305 4.342523 2.936185 9.932446 4.233656 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833472 3.156237 10.327114 6.707391 16 C 4.711101 6.398089 1.304306 8.879926 5.968654 17 C 5.997147 8.001865 2.305017 7.760174 7.317609 18 C 5.207997 7.321525 1.376173 6.856095 6.512312 19 C 8.153611 10.291454 6.471178 1.163359 9.006920 20 C 5.575688 7.805403 2.454857 5.389448 6.798422 21 C 6.462755 8.719628 3.724412 4.831542 7.648997 22 C 7.175668 9.430201 4.867729 3.509058 8.251545 23 C 7.107264 9.311238 5.075044 2.592278 8.082074 24 C 6.308731 8.458346 4.238823 3.509268 7.277892 25 C 5.492568 7.666725 2.858268 4.832168 6.595836 26 C 3.956519 4.229980 4.394268 11.252932 4.540601 27 C 4.285072 4.257633 5.156894 11.401960 4.591654 28 C 5.348987 4.780760 6.511811 12.710868 5.401266 29 C 6.049613 5.253053 7.185873 13.809295 6.093114 30 C 5.821913 5.226240 6.663021 13.695084 6.053925 31 C 4.845257 4.734375 5.331328 12.482712 5.328021 32 H 2.100639 2.150680 6.335920 9.550300 1.081672 33 H 3.230915 2.150446 6.104129 12.182910 3.146765 34 H 3.244098 4.993198 1.871397 8.084035 4.359062 35 H 5.084491 6.084800 3.317761 10.924846 6.118858 36 H 6.861129 8.893528 3.349020 7.722133 8.170942 37 H 6.824859 9.042631 4.066017 5.637493 8.040829 38 H 7.996017 10.236478 5.828107 3.490162 9.043064 39 H 6.581267 8.608273 4.881062 3.490926 7.422822 40 H 5.110995 7.163646 2.511486 5.648211 6.181769 41 H 4.071534 4.329649 4.902120 10.586247 4.387263 42 H 6.986699 5.958490 8.262183 14.807139 6.900430 43 H 6.627047 5.915860 7.425732 14.613902 6.837909 44 H 3.262784 3.967371 4.052492 10.891576 4.125059 45 H 2.527677 4.201175 2.745725 9.134521 3.762869 46 H 5.591404 6.853686 2.959011 9.579962 6.576260 47 H 6.617915 7.836975 3.472762 10.541397 7.685212 48 H 6.028812 6.809965 4.157433 11.270748 6.880021 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324819 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413983 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620007 4.331805 4.226513 3.661932 4.345186 19 C 10.282009 8.883466 8.850534 8.888886 9.227824 20 C 7.321861 5.299508 5.225499 4.916064 5.463555 21 C 8.296076 6.323454 6.462045 6.129622 6.763636 22 C 9.167534 7.399491 7.522731 7.323844 7.871838 23 C 9.170502 7.597959 7.554991 7.514543 7.902718 24 C 8.299212 6.772828 6.532834 6.569519 6.830924 25 C 7.332786 5.582696 5.284215 5.209738 5.523335 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493837 5.048850 4.347037 5.135733 5.138077 30 C 4.199789 4.366736 3.844403 4.425716 4.666135 31 C 3.551189 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552772 33 H 1.080664 2.847508 3.526885 4.801232 5.821453 34 H 4.365953 2.663783 1.921354 2.471825 3.048569 35 H 4.862584 2.744967 2.170136 1.093037 2.158187 36 H 8.081200 5.685936 5.840072 4.953262 5.697631 37 H 8.535372 6.468682 6.753615 6.299210 7.052410 38 H 9.998890 8.254127 8.482631 8.257794 8.857622 39 H 8.556090 7.242488 6.880339 7.045018 7.164363 40 H 6.799417 5.117504 4.578757 4.582177 4.735831 41 H 3.864723 3.802702 2.723000 3.875161 3.838160 42 H 5.317816 6.094000 5.431359 6.189485 6.109397 43 H 4.862887 5.049457 4.694525 5.099561 5.379519 44 H 2.727587 1.090503 2.193516 2.810894 4.225616 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988900 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760440 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759477 7.928178 7.032816 8.803458 7.107670 33 H 5.676758 7.563823 7.156548 11.194118 8.009239 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673169 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510145 8.765871 8.639109 13.541960 9.826087 44 H 3.358993 5.079765 4.953012 9.799768 6.063340 45 H 2.559328 3.872739 3.486409 8.044742 4.415802 46 H 2.756281 4.797673 4.168665 8.517682 5.050024 47 H 2.702897 4.532630 4.420901 9.432833 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949004 7.849219 6.649390 27 C 8.626734 9.520288 9.268235 8.057035 6.988833 28 C 10.013031 10.904579 10.627077 9.395077 8.353984 29 C 10.780082 11.772770 11.621963 10.443730 9.319238 30 C 10.267456 11.363519 11.376711 10.291148 9.073516 31 C 8.911919 10.034642 10.110672 9.076485 7.823903 32 H 7.867491 8.299760 8.023413 7.273181 6.785190 33 H 9.013149 9.971210 10.031272 9.140913 8.092070 34 H 5.029529 5.920310 5.767780 4.661057 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940054 4.261551 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173961 8.951182 8.567421 7.305166 6.340694 42 H 11.858642 12.838864 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956587 44 H 7.008892 8.164275 8.484997 7.726837 6.498065 45 H 5.334524 6.432029 6.740162 6.042642 4.862035 46 H 6.414539 7.393458 7.255439 6.088988 4.861675 47 H 6.811018 7.960333 8.092213 7.109938 5.798120 48 H 7.817978 8.910325 8.888739 7.764259 6.488117 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506523 5.411234 6.186109 6.971229 7.045923 33 H 3.029896 3.510062 3.877449 3.859464 3.416728 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272315 9.073220 10.446617 11.099601 10.462014 38 H 9.975138 10.539331 11.924616 12.764094 12.310550 39 H 8.075059 8.096468 9.378561 10.519683 10.509936 40 H 5.840172 6.067127 7.410109 8.421898 8.264993 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908331 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108657 5.413908 46 H 3.330016 3.685460 4.785996 5.491130 5.257615 47 H 4.009170 4.748935 5.679554 6.002382 5.433434 48 H 2.665080 3.207654 3.966912 4.283441 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362670 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986979 4.937444 0.000000 35 H 2.822265 7.099924 4.713157 3.478065 0.000000 36 H 7.829446 8.733382 8.487895 5.171034 5.219397 37 H 9.082572 8.327742 9.187006 5.558392 6.815492 38 H 10.966875 9.048691 10.807319 6.942560 8.936772 39 H 9.374149 7.326339 9.422434 4.961487 8.060639 40 H 7.073699 6.437744 7.516889 2.702939 5.604249 41 H 3.371253 5.056998 4.095725 3.176298 4.531472 42 H 3.392062 7.728153 4.621495 6.934235 6.071580 43 H 2.137780 7.850285 3.939584 6.552773 4.572899 44 H 2.797609 5.163372 2.683798 3.641946 2.564582 45 H 4.096523 4.613904 3.792831 2.552915 3.055821 46 H 4.260039 7.310675 6.159214 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079506 7.764832 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731751 9.991236 7.242791 5.377135 42 H 11.087191 12.184124 13.834673 11.494207 9.442594 43 H 9.715101 11.114750 13.068662 11.478345 9.188131 44 H 5.965644 7.011453 8.965206 8.253513 6.074785 45 H 4.771471 5.428481 7.244056 6.627519 4.575452 46 H 5.813916 6.860718 8.424548 6.308422 3.967537 47 H 5.432665 7.011775 8.900371 7.515197 5.116863 48 H 6.732064 8.111576 9.907311 8.017841 5.634446 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455026 6.092635 4.758717 4.400694 47 H 4.916961 6.925609 6.014277 4.911066 4.845065 48 H 3.563139 5.188306 4.586000 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574703353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030630286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000012 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000244 -0.000002990 -0.000001911 2 9 -0.000000534 -0.000001592 -0.000000909 3 9 0.000002063 0.000002614 0.000001320 4 8 0.000000604 0.000000714 0.000000475 5 7 -0.000001909 0.000000589 0.000000862 6 7 -0.000002444 0.000001555 0.000001327 7 7 -0.000002821 0.000002294 0.000001925 8 7 0.000000469 -0.000000882 -0.000000626 9 7 0.000000171 0.000001989 0.000001283 10 6 -0.000002705 0.000002182 0.000001854 11 6 -0.000002400 0.000001066 0.000001058 12 6 -0.000001389 -0.000000236 0.000000069 13 6 0.000000062 -0.000000212 -0.000000111 14 6 0.000000774 -0.000001276 -0.000000982 15 6 0.000002293 -0.000001224 -0.000001203 16 6 0.000000418 -0.000001592 -0.000001053 17 6 -0.000000302 -0.000002583 -0.000001488 18 6 0.000000031 -0.000001366 -0.000000959 19 6 0.000000041 0.000001448 0.000000833 20 6 0.000000027 -0.000000665 -0.000000476 21 6 -0.000000665 -0.000001079 -0.000000483 22 6 -0.000000759 -0.000000319 -0.000000088 23 6 0.000000167 0.000000695 0.000000405 24 6 0.000000822 0.000001110 0.000000571 25 6 0.000000765 0.000000447 0.000000144 26 6 0.000000521 0.000000153 -0.000000025 27 6 0.000001075 0.000001256 0.000000658 28 6 0.000001591 0.000001543 0.000000641 29 6 0.000001081 0.000000842 0.000000366 30 6 0.000000379 -0.000000220 -0.000000197 31 6 0.000000258 -0.000000597 -0.000000405 32 1 -0.000003001 0.000003057 0.000002487 33 1 -0.000002300 0.000000680 0.000000819 34 1 0.000000512 0.000000527 0.000000088 35 1 0.000000377 -0.000002004 -0.000001321 36 1 -0.000000744 -0.000003127 -0.000001874 37 1 -0.000001294 -0.000001885 -0.000000957 38 1 -0.000001230 -0.000000666 -0.000000204 39 1 0.000001388 0.000001958 0.000000990 40 1 0.000001347 0.000000710 0.000000240 41 1 0.000001460 0.000001834 0.000000905 42 1 0.000001370 0.000001121 0.000000451 43 1 0.000000161 -0.000000835 -0.000000564 44 1 -0.000001816 -0.000001036 -0.000000280 45 1 -0.000001706 -0.000000664 -0.000000142 46 1 0.000002707 -0.000000436 -0.000000748 47 1 0.000002735 -0.000001923 -0.000001701 48 1 0.000002594 -0.000000977 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000032 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 9.09D-12 DEPred=-7.20D-12 R=-1.26D+00 Trust test=-1.26D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.89123160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.602594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475794 0.054678 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082884 11.160498 5.095212 6 7 0 2.109124 10.876170 5.923582 7 7 0 2.699895 12.491246 4.453087 8 7 0 -0.529462 7.361483 6.476717 9 7 0 3.814894 4.263601 11.912353 10 6 0 3.051021 11.701022 5.500401 11 6 0 1.453066 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083993 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447589 16 6 0 -1.519711 7.874380 5.800286 17 6 0 -2.201390 7.296836 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735897 11.210894 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089882 6.417062 10.052482 22 6 0 0.857218 5.852480 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251695 5.350582 8.964498 25 6 0 1.295011 5.914476 8.134173 26 6 0 0.063129 9.644427 2.769077 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350980 9.800102 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748832 10.926075 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024540 11.737369 5.970457 33 1 0 0.791185 12.502605 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125577 36 1 0 -2.739527 7.104583 8.979825 37 1 0 -0.985652 6.851665 10.484771 38 1 0 0.697442 5.832018 11.965095 39 1 0 3.163583 4.934092 8.548901 40 1 0 1.454378 5.936708 7.061480 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543988 10.955177 -0.885126 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975083 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273880 6.495024 3.601592 48 1 0 -1.346512 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414365 3.857457 5.491200 2.828174 0.000000 6 N 5.918656 5.158681 6.044103 3.047591 1.349150 7 N 7.604251 5.267287 5.338023 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918359 10.074943 10 C 7.199025 5.799417 5.912011 3.990904 2.080843 11 C 6.558813 3.964829 5.037615 3.754208 1.344717 12 C 4.052410 3.005694 5.794461 2.422955 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831634 15 C 3.744832 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302495 9.520254 4.940033 5.875120 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667910 10.762683 5.995799 6.960610 22 C 6.075046 9.888374 11.539439 6.874203 7.863134 23 C 6.759568 10.151874 11.111768 6.676145 7.916694 24 C 6.290302 9.249893 9.820766 5.529114 7.077614 25 C 4.973004 7.936143 8.906641 4.399953 6.066385 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602522 4.082106 1.346418 4.033787 4.571503 29 C 7.848565 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627957 31 C 5.594079 1.355625 4.073139 3.684588 3.621770 32 H 7.994047 6.873611 6.522712 4.708324 3.122847 33 H 6.728623 3.344512 4.855344 4.247148 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214656 10.599991 6.001379 6.793489 37 H 4.426876 8.677925 11.294887 6.499524 7.203626 38 H 6.776609 10.749753 12.580009 7.892970 8.702675 39 H 7.115645 9.692808 9.657536 5.724746 7.417911 40 H 4.911215 7.321509 7.914555 3.567122 5.593943 41 H 6.561617 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368713 2.559799 4.514153 5.767061 5.364677 44 H 4.108313 2.313098 6.128543 3.364951 2.072361 45 H 3.472940 3.844873 6.735548 2.717477 2.046572 46 H 4.221830 4.646544 5.538142 2.604293 5.144470 47 H 3.518551 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475039 4.927579 3.338098 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083012 11.161452 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849460 0.000000 11 C 2.203381 1.322076 5.622084 11.240223 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268312 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707393 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997134 8.001861 2.305017 7.760174 7.317596 18 C 5.207980 7.321512 1.376173 6.856096 6.512293 19 C 8.153587 10.291418 6.471179 1.163359 9.006882 20 C 5.575667 7.805382 2.454857 5.389449 6.798396 21 C 6.462746 8.719621 3.724414 4.831541 7.648983 22 C 7.175655 9.430187 4.867731 3.509057 8.251526 23 C 7.107240 9.311206 5.075045 2.592278 8.082039 24 C 6.308695 8.458298 4.238823 3.509268 7.277842 25 C 5.492532 7.666681 2.858267 4.832168 6.595790 26 C 3.956537 4.229988 4.394268 11.252934 4.540618 27 C 4.285100 4.257643 5.156893 11.401963 4.591679 28 C 5.349019 4.780779 6.511809 12.710871 5.401299 29 C 6.049642 5.253079 7.185872 13.809298 6.093148 30 C 5.821935 5.226265 6.663021 13.695086 6.053953 31 C 4.845273 4.734392 5.331328 12.482713 5.328041 32 H 2.100639 2.150681 6.335899 9.550251 1.081672 33 H 3.230915 2.150446 6.104121 12.182888 3.146765 34 H 3.244094 4.993180 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861115 8.893526 3.349020 7.722134 8.170930 37 H 6.824860 9.042640 4.066020 5.637492 8.040829 38 H 7.996011 10.236474 5.828109 3.490161 9.043053 39 H 6.581222 8.608210 4.881061 3.490927 7.422760 40 H 5.110948 7.163588 2.511485 5.648211 6.181711 41 H 4.071563 4.329650 4.902119 10.586251 4.387284 42 H 6.986730 5.958520 8.262182 14.807142 6.900468 43 H 6.627067 5.915888 7.425731 14.613903 6.837937 44 H 3.262780 3.967375 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745721 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579968 6.576259 47 H 6.617916 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505720 1.501887 2.481021 17 C 7.162902 4.732665 4.781257 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281985 8.883464 8.850535 8.888887 9.227828 20 C 7.321848 5.299508 5.225500 4.916065 5.463557 21 C 8.296077 6.323464 6.462052 6.129624 6.763635 22 C 9.167530 7.399499 7.522737 7.323846 7.871838 23 C 9.170481 7.597957 7.554992 7.514544 7.902722 24 C 8.299176 6.772817 6.532830 6.569519 6.830930 25 C 7.332752 5.582685 5.284209 5.209738 5.523341 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185644 4.691622 3.804264 4.784177 4.697606 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847510 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685943 5.840074 4.953262 5.697627 37 H 8.535389 6.468701 6.753627 6.299213 7.052408 38 H 9.998895 8.254139 8.482640 8.257797 8.857622 39 H 8.556040 7.242470 6.880330 7.045018 7.164371 40 H 6.799369 5.117483 4.578744 4.582176 4.735841 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317828 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750647 8.692783 29 C 6.577139 8.977075 8.523887 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928159 7.032792 8.803410 7.107637 33 H 5.676759 7.563833 7.156547 11.194098 8.009231 34 H 2.412188 4.131126 3.107943 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409773 40 H 3.767014 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765872 8.639110 13.541961 9.826087 44 H 3.359000 5.079778 4.953019 9.799768 6.063345 45 H 2.559325 3.872743 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532624 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999528 8.949005 7.849215 6.649385 27 C 8.626741 9.520295 9.268237 8.057031 6.988827 28 C 10.013038 10.904587 10.627080 9.395073 8.353979 29 C 10.780089 11.772777 11.621965 10.443726 9.319233 30 C 10.267462 11.363525 11.376712 10.291144 9.073511 31 C 8.911925 10.034648 10.110673 9.076481 7.823898 32 H 7.867469 8.299732 8.023368 7.273123 6.785138 33 H 9.013156 9.971211 10.031255 9.140880 8.092040 34 H 5.029536 5.920316 5.767781 4.661054 3.470599 35 H 6.797984 8.064120 8.383644 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951190 8.567423 7.305162 6.340689 42 H 11.858648 12.838870 12.658546 11.460490 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956582 44 H 7.008906 8.164286 8.484998 7.726830 6.498058 45 H 5.334535 6.432038 6.740162 6.042633 4.862024 46 H 6.414539 7.393459 7.255444 6.088997 4.861683 47 H 6.811014 7.960330 8.092217 7.109947 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506543 5.411266 6.186152 6.971271 7.045956 33 H 3.029882 3.510038 3.877427 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272326 9.073231 10.446629 11.099613 10.462025 38 H 9.975147 10.539341 11.924627 12.764104 12.310559 39 H 8.075050 8.096459 9.378552 10.519674 10.509927 40 H 5.840161 6.067114 7.410097 8.421887 8.264983 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207648 3.966905 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937423 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829448 8.733362 8.487910 5.171035 5.219397 37 H 9.082583 8.327735 9.187029 5.558402 6.815496 38 H 10.966883 9.048671 10.807329 6.942569 8.936774 39 H 9.374141 7.326268 9.422387 4.961479 8.060638 40 H 7.073689 6.437681 7.516844 2.702924 5.604247 41 H 3.371253 5.057029 4.095695 3.176298 4.531469 42 H 3.392062 7.728200 4.621487 6.934235 6.071577 43 H 2.137780 7.850317 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683809 3.641946 2.564588 45 H 4.096522 4.613897 3.792836 2.552914 3.055815 46 H 4.260038 7.310677 6.159199 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861944 2.517265 48 H 3.079506 7.764843 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757396 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731763 9.991248 7.242782 5.377120 42 H 11.087190 12.184135 13.834684 11.494198 9.442583 43 H 9.715103 11.114761 13.068671 11.478337 9.188122 44 H 5.965658 7.011476 8.965222 8.253499 6.074769 45 H 4.771476 5.428501 7.244070 6.627504 4.575431 46 H 5.813913 6.860716 8.424548 6.308432 3.967550 47 H 5.432658 7.011767 8.900366 7.515210 5.116879 48 H 6.732060 8.111575 9.907312 8.017848 5.634454 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523811 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911072 4.845061 48 H 3.563133 5.188300 4.585999 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574098131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030025345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000012 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 5.77D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000188 -0.000003035 -0.000001846 2 9 -0.000000480 -0.000001617 -0.000000957 3 9 0.000002164 0.000002608 0.000001260 4 8 0.000000645 0.000000780 0.000000274 5 7 -0.000002161 0.000000777 0.000000767 6 7 -0.000002097 0.000001340 0.000001257 7 7 -0.000002792 0.000002052 0.000001818 8 7 0.000000396 -0.000000874 -0.000000686 9 7 0.000000137 0.000001992 0.000001246 10 6 -0.000002740 0.000002414 0.000002018 11 6 -0.000002409 0.000001162 0.000001214 12 6 -0.000001445 -0.000000460 -0.000000028 13 6 0.000000176 -0.000000121 -0.000000158 14 6 0.000000749 -0.000001321 -0.000000936 15 6 0.000002296 -0.000001094 -0.000001074 16 6 0.000000339 -0.000001673 -0.000001134 17 6 -0.000000431 -0.000002500 -0.000001608 18 6 0.000000007 -0.000001393 -0.000000806 19 6 -0.000000006 0.000001516 0.000000775 20 6 0.000000041 -0.000000664 -0.000000390 21 6 -0.000000700 -0.000001019 -0.000000557 22 6 -0.000000468 -0.000000450 -0.000000171 23 6 0.000000072 0.000000707 0.000000523 24 6 0.000000779 0.000001098 0.000000688 25 6 0.000000814 0.000000379 0.000000127 26 6 0.000000490 0.000000177 0.000000053 27 6 0.000001246 0.000001239 0.000000538 28 6 0.000001344 0.000001582 0.000000833 29 6 0.000001151 0.000000843 0.000000310 30 6 0.000000501 -0.000000253 -0.000000248 31 6 0.000000064 -0.000000518 -0.000000351 32 1 -0.000003010 0.000003063 0.000002454 33 1 -0.000002309 0.000000699 0.000000847 34 1 0.000000594 0.000000384 0.000000285 35 1 0.000000334 -0.000001985 -0.000001333 36 1 -0.000000656 -0.000003141 -0.000001863 37 1 -0.000001301 -0.000001844 -0.000000964 38 1 -0.000001231 -0.000000639 -0.000000224 39 1 0.000001353 0.000001945 0.000000996 40 1 0.000001318 0.000000718 0.000000195 41 1 0.000001449 0.000001835 0.000000917 42 1 0.000001353 0.000001118 0.000000492 43 1 0.000000138 -0.000000840 -0.000000554 44 1 -0.000001853 -0.000001021 -0.000000373 45 1 -0.000001711 -0.000000590 -0.000000067 46 1 0.000002716 -0.000000444 -0.000000757 47 1 0.000002723 -0.000001959 -0.000001718 48 1 0.000002599 -0.000000975 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000034 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 1.23D-11 DEPred=-6.60D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.96886360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 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 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.560059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984565 6.706578 2 9 0 -2.013902 10.796817 2.824168 3 9 0 2.464230 9.475807 0.054690 4 8 0 1.049265 8.394189 4.507856 5 7 0 1.082878 11.160504 5.095207 6 7 0 2.109131 10.876173 5.923560 7 7 0 2.699872 12.491268 4.453073 8 7 0 -0.529463 7.361478 6.476717 9 7 0 3.814889 4.263586 11.912350 10 6 0 3.051017 11.701036 5.500375 11 6 0 1.453041 12.115848 4.224254 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387619 8.322158 4.372804 15 6 0 -1.376692 7.099889 3.447591 16 6 0 -1.519711 7.874377 5.800287 17 6 0 -2.201389 7.296841 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735886 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089874 6.417077 10.052485 22 6 0 0.857225 5.852492 10.892014 23 6 0 2.034405 5.315555 10.349294 24 6 0 2.251682 5.350555 8.964496 25 6 0 1.294999 5.914452 8.134171 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203948 9.323249 2.033712 28 6 0 1.350992 9.800108 0.739066 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926073 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737385 5.970417 33 1 0 0.791147 12.502626 3.462589 34 1 0 0.849608 7.941599 5.352553 35 1 0 -2.242404 8.956943 4.125576 36 1 0 -2.739524 7.104593 8.979830 37 1 0 -0.985635 6.851697 10.484775 38 1 0 0.697457 5.832044 11.965099 39 1 0 3.163562 4.934049 8.548897 40 1 0 1.454358 5.936672 7.061477 41 1 0 1.972801 8.705787 2.481434 42 1 0 0.544002 10.955183 -0.885118 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975088 11.056990 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498530 6.482906 3.651315 47 1 0 -2.273876 6.495019 3.601592 48 1 0 -1.346506 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893380 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414361 3.857451 5.491188 2.828181 0.000000 6 N 5.918663 5.158675 6.044068 3.047586 1.349151 7 N 7.604247 5.267272 5.338006 4.417415 2.190420 8 N 2.553787 5.229362 7.394256 2.726773 4.352104 9 N 9.344814 12.619546 13.022888 8.918357 10.074959 10 C 7.199029 5.799405 5.911975 3.990907 2.080843 11 C 6.558803 3.964817 5.037616 3.754225 1.344717 12 C 4.052403 3.005696 5.794457 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900318 2.441686 3.831635 15 C 3.744837 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302492 9.520255 4.940031 5.875119 18 C 2.541726 6.310522 8.754308 4.025743 5.293927 19 C 8.184067 11.505282 12.133924 7.885541 9.078222 20 C 3.979944 7.583907 9.423986 4.683236 5.988822 21 C 4.700435 8.667905 10.762675 5.995792 6.960607 22 C 6.075047 9.888370 11.539431 6.874197 7.863134 23 C 6.759568 10.151874 11.111765 6.676143 7.916708 24 C 6.290301 9.249897 9.820770 5.529119 7.077641 25 C 4.973003 7.936148 8.906647 4.399960 6.066412 26 C 5.254858 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572522 28 C 7.602523 4.082106 1.346418 4.033786 4.571491 29 C 7.848566 3.620325 2.355970 4.946636 5.045397 30 C 6.926737 2.346904 3.614158 4.797021 4.627945 31 C 5.594077 1.355625 4.073139 3.684588 3.621761 32 H 7.994056 6.873599 6.522663 4.708324 3.122848 33 H 6.728607 3.344498 4.855370 4.247171 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237590 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214653 10.599992 6.001378 6.793487 37 H 4.426878 8.677914 11.294874 6.499512 7.203610 38 H 6.776610 10.749746 12.579997 7.892960 8.702669 39 H 7.115643 9.692817 9.657545 5.724756 7.417948 40 H 4.911213 7.321518 7.914567 3.567138 5.593982 41 H 6.561619 4.514828 2.592975 2.248644 3.694510 42 H 8.887388 4.508521 2.599822 5.991507 6.008064 43 H 7.368712 2.559799 4.514153 5.767060 5.364665 44 H 4.108298 2.313101 6.128543 3.364951 2.072360 45 H 3.472937 3.844879 6.735542 2.717476 2.046572 46 H 4.221834 4.646542 5.538150 2.604292 5.144472 47 H 3.518559 4.379206 6.626858 3.933373 5.938470 48 H 4.646111 3.475036 4.927588 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429588 6.390500 0.000000 9 N 9.083035 11.161488 7.616852 0.000000 10 C 1.321603 1.358164 5.710066 9.849497 0.000000 11 C 2.203381 1.322076 5.622095 11.240248 2.086644 12 C 2.430593 3.595027 3.343744 9.959106 3.466849 13 C 3.268305 4.342523 2.936185 9.932446 4.233656 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833472 3.156237 10.327114 6.707391 16 C 4.711101 6.398089 1.304306 8.879926 5.968653 17 C 5.997146 8.001865 2.305017 7.760174 7.317607 18 C 5.207996 7.321524 1.376173 6.856095 6.512311 19 C 8.153610 10.291452 6.471178 1.163359 9.006918 20 C 5.575687 7.805402 2.454857 5.389448 6.798420 21 C 6.462754 8.719626 3.724412 4.831541 7.648995 22 C 7.175666 9.430199 4.867729 3.509057 8.251543 23 C 7.107263 9.311237 5.075044 2.592278 8.082072 24 C 6.308730 8.458344 4.238823 3.509268 7.277890 25 C 5.492567 7.666724 2.858268 4.832167 6.595835 26 C 3.956520 4.229980 4.394268 11.252932 4.540602 27 C 4.285073 4.257634 5.156894 11.401960 4.591655 28 C 5.348988 4.780761 6.511811 12.710867 5.401267 29 C 6.049614 5.253054 7.185873 13.809295 6.093115 30 C 5.821914 5.226241 6.663021 13.695084 6.053926 31 C 4.845257 4.734376 5.331328 12.482712 5.328022 32 H 2.100639 2.150680 6.335919 9.550297 1.081672 33 H 3.230915 2.150446 6.104129 12.182909 3.146765 34 H 3.244098 4.993198 1.871397 8.084034 4.359062 35 H 5.084491 6.084800 3.317761 10.924845 6.118858 36 H 6.861127 8.893527 3.349020 7.722132 8.170940 37 H 6.824857 9.042629 4.066017 5.637493 8.040827 38 H 7.996015 10.236477 5.828107 3.490162 9.043062 39 H 6.581266 8.608271 4.881062 3.490926 7.422821 40 H 5.110994 7.163645 2.511487 5.648211 6.181768 41 H 4.071535 4.329649 4.902120 10.586247 4.387263 42 H 6.986700 5.958492 8.262183 14.807139 6.900431 43 H 6.627048 5.915861 7.425732 14.613901 6.837910 44 H 3.262784 3.967371 4.052492 10.891575 4.125059 45 H 2.527677 4.201175 2.745725 9.134520 3.762869 46 H 5.591403 6.853685 2.959011 9.579962 6.576260 47 H 6.617915 7.836976 3.472762 10.541397 7.685212 48 H 6.028812 6.809966 4.157433 11.270748 6.880021 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324819 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162898 4.732659 4.781255 3.914684 4.691806 18 C 6.620007 4.331805 4.226513 3.661932 4.345186 19 C 10.282007 8.883466 8.850534 8.888885 9.227824 20 C 7.321860 5.299507 5.225499 4.916064 5.463555 21 C 8.296075 6.323453 6.462045 6.129622 6.763636 22 C 9.167533 7.399491 7.522731 7.323844 7.871838 23 C 9.170501 7.597958 7.554991 7.514543 7.902718 24 C 8.299212 6.772828 6.532834 6.569519 6.830924 25 C 7.332785 5.582697 5.284215 5.209738 5.523335 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493838 5.048851 4.347037 5.135733 5.138077 30 C 4.199790 4.366736 3.844403 4.425716 4.666135 31 C 3.551190 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552772 33 H 1.080664 2.847508 3.526885 4.801232 5.821454 34 H 4.365952 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081200 5.685936 5.840072 4.953262 5.697631 37 H 8.535371 6.468682 6.753615 6.299210 7.052410 38 H 9.998889 8.254126 8.482631 8.257794 8.857622 39 H 8.556089 7.242488 6.880339 7.045018 7.164363 40 H 6.799416 5.117504 4.578757 4.582177 4.735831 41 H 3.864723 3.802702 2.723000 3.875161 3.838160 42 H 5.317817 6.094000 5.431359 6.189485 6.109397 43 H 4.862888 5.049457 4.694525 5.099561 5.379519 44 H 2.727587 1.090503 2.193516 2.810895 4.225616 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988900 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692741 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263831 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808930 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759476 7.928176 7.032815 8.803455 7.107668 33 H 5.676758 7.563822 7.156548 11.194117 8.009239 34 H 2.412190 4.131126 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408994 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510145 8.765871 8.639109 13.541960 9.826087 44 H 3.358993 5.079765 4.953012 9.799767 6.063340 45 H 2.559328 3.872739 3.486409 8.044742 4.415802 46 H 2.756281 4.797673 4.168665 8.517682 5.050024 47 H 2.702897 4.532630 4.420901 9.432833 5.596718 48 H 3.435155 5.726819 5.396808 10.189066 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949004 7.849219 6.649390 27 C 8.626734 9.520288 9.268235 8.057035 6.988833 28 C 10.013030 10.904579 10.627077 9.395077 8.353984 29 C 10.780082 11.772770 11.621963 10.443730 9.319238 30 C 10.267456 11.363519 11.376711 10.291148 9.073516 31 C 8.911919 10.034642 10.110672 9.076485 7.823903 32 H 7.867488 8.299758 8.023410 7.273179 6.785189 33 H 9.013148 9.971210 10.031271 9.140912 8.092070 34 H 5.029529 5.920309 5.767780 4.661058 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940054 4.261551 5.278872 5.290465 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084695 41 H 8.173961 8.951182 8.567421 7.305166 6.340695 42 H 11.858641 12.838864 12.658544 11.460495 10.359563 43 H 11.003385 12.152328 12.248317 11.207793 9.956587 44 H 7.008892 8.164275 8.484997 7.726837 6.498065 45 H 5.334524 6.432029 6.740162 6.042642 4.862035 46 H 6.414540 7.393458 7.255439 6.088988 4.861675 47 H 6.811018 7.960333 8.092213 7.109938 5.798120 48 H 7.817978 8.910325 8.888739 7.764259 6.488117 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506523 5.411235 6.186110 6.971230 7.045924 33 H 3.029896 3.510062 3.877448 3.859464 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272315 9.073219 10.446617 11.099601 10.462014 38 H 9.975137 10.539330 11.924616 12.764094 12.310549 39 H 8.075059 8.096468 9.378561 10.519683 10.509936 40 H 5.840173 6.067127 7.410109 8.421898 8.264993 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908331 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413908 46 H 3.330017 3.685460 4.785996 5.491130 5.257615 47 H 4.009170 4.748935 5.679554 6.002382 5.433434 48 H 2.665081 3.207654 3.966912 4.283441 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362671 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986978 4.937443 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829446 8.733380 8.487895 5.171034 5.219397 37 H 9.082571 8.327740 9.187005 5.558391 6.815492 38 H 10.966874 9.048688 10.807318 6.942560 8.936772 39 H 9.374150 7.326338 9.422433 4.961487 8.060639 40 H 7.073699 6.437743 7.516888 2.702939 5.604249 41 H 3.371253 5.056999 4.095724 3.176298 4.531472 42 H 3.392062 7.728155 4.621495 6.934235 6.071580 43 H 2.137780 7.850286 3.939585 6.552773 4.572899 44 H 2.797609 5.163372 2.683798 3.641946 2.564583 45 H 4.096523 4.613904 3.792831 2.552915 3.055821 46 H 4.260039 7.310675 6.159214 2.615239 3.063802 47 H 4.433247 8.530170 6.745742 3.861944 2.517265 48 H 3.079506 7.764832 5.621642 3.716988 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307958 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731750 9.991236 7.242791 5.377135 42 H 11.087190 12.184123 13.834673 11.494207 9.442594 43 H 9.715101 11.114750 13.068662 11.478345 9.188132 44 H 5.965644 7.011453 8.965206 8.253513 6.074785 45 H 4.771470 5.428480 7.244055 6.627520 4.575452 46 H 5.813917 6.860719 8.424548 6.308421 3.967537 47 H 5.432666 7.011776 8.900371 7.515197 5.116863 48 H 6.732064 8.111576 9.907311 8.017841 5.634446 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455026 6.092635 4.758717 4.400694 47 H 4.916961 6.925609 6.014277 4.911066 4.845064 48 H 3.563139 5.188306 4.586000 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8575018616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030945561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000012 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1394 610. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000002990 -0.000001913 2 9 -0.000000533 -0.000001593 -0.000000907 3 9 0.000002063 0.000002614 0.000001320 4 8 0.000000606 0.000000714 0.000000469 5 7 -0.000001898 0.000000616 0.000000834 6 7 -0.000002424 0.000001542 0.000001345 7 7 -0.000002855 0.000002283 0.000001901 8 7 0.000000472 -0.000000889 -0.000000605 9 7 0.000000162 0.000001994 0.000001275 10 6 -0.000002701 0.000002178 0.000001874 11 6 -0.000002397 0.000001083 0.000001058 12 6 -0.000001402 -0.000000251 0.000000065 13 6 0.000000072 -0.000000218 -0.000000110 14 6 0.000000771 -0.000001279 -0.000000982 15 6 0.000002295 -0.000001218 -0.000001198 16 6 0.000000409 -0.000001590 -0.000001056 17 6 -0.000000295 -0.000002582 -0.000001494 18 6 0.000000037 -0.000001371 -0.000000953 19 6 0.000000125 0.000001399 0.000000905 20 6 0.000000019 -0.000000661 -0.000000479 21 6 -0.000000682 -0.000001068 -0.000000494 22 6 -0.000000811 -0.000000294 -0.000000076 23 6 0.000000157 0.000000699 0.000000407 24 6 0.000000820 0.000001118 0.000000502 25 6 0.000000754 0.000000451 0.000000129 26 6 0.000000519 0.000000155 -0.000000017 27 6 0.000001090 0.000001255 0.000000644 28 6 0.000001578 0.000001548 0.000000648 29 6 0.000001085 0.000000839 0.000000366 30 6 0.000000389 -0.000000222 -0.000000204 31 6 0.000000244 -0.000000588 -0.000000404 32 1 -0.000003000 0.000003059 0.000002486 33 1 -0.000002288 0.000000673 0.000000831 34 1 0.000000514 0.000000525 0.000000094 35 1 0.000000372 -0.000002001 -0.000001323 36 1 -0.000000738 -0.000003128 -0.000001877 37 1 -0.000001290 -0.000001886 -0.000000961 38 1 -0.000001231 -0.000000666 -0.000000194 39 1 0.000001399 0.000001954 0.000000987 40 1 0.000001345 0.000000712 0.000000244 41 1 0.000001460 0.000001834 0.000000905 42 1 0.000001369 0.000001120 0.000000456 43 1 0.000000161 -0.000000835 -0.000000563 44 1 -0.000001822 -0.000001034 -0.000000287 45 1 -0.000001709 -0.000000663 -0.000000134 46 1 0.000002708 -0.000000436 -0.000000748 47 1 0.000002734 -0.000001924 -0.000001701 48 1 0.000002594 -0.000000976 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000031 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 3.18D-11 DEPred=-6.56D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.77646366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.130530D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475795 0.054679 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082884 11.160498 5.095212 6 7 0 2.109124 10.876171 5.923582 7 7 0 2.699894 12.491246 4.453087 8 7 0 -0.529462 7.361483 6.476717 9 7 0 3.814894 4.263600 11.912353 10 6 0 3.051021 11.701023 5.500401 11 6 0 1.453065 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447589 16 6 0 -1.519711 7.874380 5.800286 17 6 0 -2.201390 7.296836 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735897 11.210894 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089881 6.417063 10.052482 22 6 0 0.857218 5.852480 10.892012 23 6 0 2.034409 5.315563 10.349295 24 6 0 2.251695 5.350581 8.964498 25 6 0 1.295010 5.914475 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350981 9.800102 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926074 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024540 11.737370 5.970456 33 1 0 0.791184 12.502605 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125577 36 1 0 -2.739527 7.104584 8.979825 37 1 0 -0.985651 6.851667 10.484771 38 1 0 0.697442 5.832019 11.965095 39 1 0 3.163583 4.934090 8.548901 40 1 0 1.454377 5.936706 7.061480 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543989 10.955177 -0.885125 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975083 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273880 6.495024 3.601592 48 1 0 -1.346512 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414364 3.857457 5.491200 2.828174 0.000000 6 N 5.918656 5.158681 6.044102 3.047591 1.349150 7 N 7.604250 5.267287 5.338023 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918359 10.074944 10 C 7.199025 5.799416 5.912011 3.990904 2.080843 11 C 6.558812 3.964829 5.037615 3.754208 1.344717 12 C 4.052409 3.005694 5.794461 2.422955 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744833 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302495 9.520254 4.940033 5.875119 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184067 11.505281 12.133928 7.885543 9.078208 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667910 10.762682 5.995799 6.960610 22 C 6.075046 9.888374 11.539438 6.874203 7.863134 23 C 6.759568 10.151874 11.111768 6.676145 7.916694 24 C 6.290302 9.249893 9.820766 5.529114 7.077615 25 C 4.973004 7.936143 8.906642 4.399953 6.066386 26 C 5.254859 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602522 4.082106 1.346418 4.033787 4.571503 29 C 7.848565 3.620325 2.355970 4.946637 5.045410 30 C 6.926737 2.346904 3.614158 4.797022 4.627956 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994047 6.873611 6.522711 4.708324 3.122847 33 H 6.728623 3.344511 4.855345 4.247148 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214655 10.599991 6.001379 6.793489 37 H 4.426876 8.677924 11.294886 6.499524 7.203625 38 H 6.776609 10.749753 12.580008 7.892970 8.702675 39 H 7.115644 9.692809 9.657536 5.724746 7.417913 40 H 4.911215 7.321510 7.914555 3.567123 5.593945 41 H 6.561617 4.514828 2.592975 2.248645 3.694516 42 H 8.887386 4.508521 2.599822 5.991507 6.008078 43 H 7.368713 2.559799 4.514153 5.767061 5.364677 44 H 4.108312 2.313098 6.128543 3.364951 2.072361 45 H 3.472939 3.844873 6.735548 2.717477 2.046572 46 H 4.221830 4.646544 5.538142 2.604293 5.144470 47 H 3.518552 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475039 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083012 11.161453 7.616853 0.000000 10 C 1.321603 1.358164 5.710049 9.849461 0.000000 11 C 2.203381 1.322076 5.622084 11.240224 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997134 8.001861 2.305017 7.760174 7.317596 18 C 5.207980 7.321512 1.376173 6.856096 6.512293 19 C 8.153587 10.291419 6.471179 1.163359 9.006883 20 C 5.575668 7.805382 2.454857 5.389448 6.798396 21 C 6.462746 8.719621 3.724414 4.831541 7.648983 22 C 7.175655 9.430187 4.867731 3.509057 8.251526 23 C 7.107241 9.311206 5.075045 2.592278 8.082040 24 C 6.308696 8.458299 4.238823 3.509268 7.277844 25 C 5.492533 7.666682 2.858267 4.832168 6.595792 26 C 3.956537 4.229988 4.394268 11.252934 4.540618 27 C 4.285099 4.257643 5.156893 11.401963 4.591679 28 C 5.349018 4.780778 6.511809 12.710871 5.401299 29 C 6.049641 5.253079 7.185872 13.809298 6.093147 30 C 5.821935 5.226265 6.663021 13.695086 6.053952 31 C 4.845273 4.734392 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335899 9.550252 1.081672 33 H 3.230915 2.150446 6.104121 12.182888 3.146765 34 H 3.244094 4.993180 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861115 8.893526 3.349020 7.722134 8.170930 37 H 6.824860 9.042639 4.066020 5.637492 8.040829 38 H 7.996011 10.236474 5.828109 3.490161 9.043053 39 H 6.581223 8.608212 4.881061 3.490927 7.422762 40 H 5.110950 7.163590 2.511485 5.648211 6.181714 41 H 4.071562 4.329650 4.902119 10.586251 4.387284 42 H 6.986729 5.958519 8.262182 14.807142 6.900467 43 H 6.627066 5.915888 7.425731 14.613903 6.837936 44 H 3.262780 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579968 6.576259 47 H 6.617916 7.836974 3.472764 10.541402 7.685211 48 H 6.028821 6.809968 4.157435 11.270753 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505720 1.501887 2.481021 17 C 7.162902 4.732665 4.781257 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281985 8.883464 8.850535 8.888887 9.227828 20 C 7.321849 5.299508 5.225500 4.916065 5.463556 21 C 8.296077 6.323463 6.462051 6.129624 6.763635 22 C 9.167530 7.399499 7.522737 7.323846 7.871838 23 C 9.170482 7.597957 7.554992 7.514544 7.902721 24 C 8.299177 6.772818 6.532830 6.569519 6.830930 25 C 7.332753 5.582685 5.284209 5.209738 5.523341 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185644 4.691622 3.804264 4.784177 4.697606 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685943 5.840074 4.953262 5.697627 37 H 8.535388 6.468700 6.753626 6.299213 7.052408 38 H 9.998894 8.254139 8.482640 8.257796 8.857622 39 H 8.556042 7.242471 6.880330 7.045018 7.164371 40 H 6.799370 5.117484 4.578745 4.582176 4.735841 41 H 3.864713 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189482 6.109392 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988891 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750647 8.692783 29 C 6.577139 8.977075 8.523887 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928159 7.032792 8.803411 7.107638 33 H 5.676759 7.563833 7.156547 11.194098 8.009231 34 H 2.412188 4.131126 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862352 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767014 4.026899 2.681409 4.593269 2.153017 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603845 13.824029 10.567394 43 H 6.510145 8.765872 8.639110 13.541961 9.826087 44 H 3.358999 5.079777 4.953019 9.799768 6.063345 45 H 2.559325 3.872742 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532624 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396808 10.189071 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999528 8.949005 7.849215 6.649385 27 C 8.626741 9.520295 9.268237 8.057031 6.988828 28 C 10.013038 10.904586 10.627080 9.395073 8.353979 29 C 10.780089 11.772776 11.621965 10.443726 9.319233 30 C 10.267462 11.363524 11.376712 10.291144 9.073511 31 C 8.911925 10.034648 10.110673 9.076481 7.823898 32 H 7.867469 8.299733 8.023369 7.273125 6.785139 33 H 9.013156 9.971211 10.031255 9.140881 8.092041 34 H 5.029535 5.920315 5.767781 4.661054 3.470600 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173968 8.951190 8.567423 7.305162 6.340689 42 H 11.858648 12.838870 12.658546 11.460491 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956583 44 H 7.008905 8.164285 8.484998 7.726830 6.498058 45 H 5.334535 6.432038 6.740162 6.042633 4.862025 46 H 6.414539 7.393459 7.255444 6.088996 4.861683 47 H 6.811014 7.960330 8.092216 7.109947 5.798129 48 H 7.817978 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506543 5.411266 6.186151 6.971270 7.045956 33 H 3.029882 3.510038 3.877428 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289871 9.586883 10.019057 9.199671 37 H 8.272326 9.073231 10.446629 11.099612 10.462025 38 H 9.975147 10.539341 11.924627 12.764103 12.310558 39 H 8.075051 8.096459 9.378553 10.519675 10.509928 40 H 5.840161 6.067115 7.410097 8.421888 8.264983 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207648 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986969 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829448 8.733362 8.487909 5.171035 5.219397 37 H 9.082582 8.327734 9.187028 5.558401 6.815496 38 H 10.966883 9.048671 10.807329 6.942568 8.936774 39 H 9.374141 7.326270 9.422388 4.961480 8.060638 40 H 7.073689 6.437683 7.516846 2.702925 5.604247 41 H 3.371253 5.057028 4.095696 3.176298 4.531469 42 H 3.392062 7.728199 4.621487 6.934235 6.071577 43 H 2.137780 7.850316 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683809 3.641946 2.564588 45 H 4.096522 4.613898 3.792836 2.552914 3.055816 46 H 4.260038 7.310676 6.159200 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861944 2.517265 48 H 3.079506 7.764843 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757396 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731762 9.991247 7.242782 5.377121 42 H 11.087190 12.184135 13.834683 11.494199 9.442584 43 H 9.715102 11.114761 13.068670 11.478337 9.188123 44 H 5.965657 7.011475 8.965221 8.253499 6.074770 45 H 4.771475 5.428500 7.244069 6.627505 4.575432 46 H 5.813913 6.860716 8.424548 6.308432 3.967549 47 H 5.432659 7.011767 8.900366 7.515209 5.116878 48 H 6.732061 8.111575 9.907311 8.017848 5.634454 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523812 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925604 6.014276 4.911071 4.845061 48 H 3.563133 5.188301 4.585999 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574231803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030159009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2231 1236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2789 2670. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000182 -0.000003041 -0.000001837 2 9 -0.000000488 -0.000001616 -0.000000953 3 9 0.000002154 0.000002609 0.000001267 4 8 0.000000653 0.000000780 0.000000268 5 7 -0.000002211 0.000000787 0.000000731 6 7 -0.000002044 0.000001319 0.000001314 7 7 -0.000002843 0.000002019 0.000001837 8 7 0.000000424 -0.000000892 -0.000000658 9 7 0.000000080 0.000002026 0.000001196 10 6 -0.000002739 0.000002440 0.000001982 11 6 -0.000002330 0.000001207 0.000001196 12 6 -0.000001469 -0.000000482 -0.000000028 13 6 0.000000182 -0.000000130 -0.000000145 14 6 0.000000752 -0.000001322 -0.000000944 15 6 0.000002296 -0.000001097 -0.000001076 16 6 0.000000308 -0.000001654 -0.000001148 17 6 -0.000000410 -0.000002504 -0.000001616 18 6 -0.000000009 -0.000001396 -0.000000781 19 6 0.000000274 0.000001351 0.000001019 20 6 0.000000038 -0.000000663 -0.000000383 21 6 -0.000000708 -0.000001008 -0.000000621 22 6 -0.000000630 -0.000000374 -0.000000119 23 6 -0.000000033 0.000000768 0.000000435 24 6 0.000000796 0.000001110 0.000000507 25 6 0.000000758 0.000000407 0.000000129 26 6 0.000000486 0.000000178 0.000000060 27 6 0.000001265 0.000001235 0.000000522 28 6 0.000001344 0.000001588 0.000000821 29 6 0.000001151 0.000000838 0.000000321 30 6 0.000000512 -0.000000254 -0.000000259 31 6 0.000000055 -0.000000505 -0.000000363 32 1 -0.000003020 0.000003059 0.000002455 33 1 -0.000002314 0.000000690 0.000000851 34 1 0.000000587 0.000000385 0.000000287 35 1 0.000000332 -0.000001982 -0.000001333 36 1 -0.000000650 -0.000003138 -0.000001875 37 1 -0.000001284 -0.000001855 -0.000000961 38 1 -0.000001212 -0.000000652 -0.000000192 39 1 0.000001388 0.000001928 0.000001008 40 1 0.000001327 0.000000713 0.000000207 41 1 0.000001448 0.000001833 0.000000921 42 1 0.000001352 0.000001117 0.000000495 43 1 0.000000138 -0.000000841 -0.000000552 44 1 -0.000001855 -0.000001015 -0.000000375 45 1 -0.000001710 -0.000000593 -0.000000057 46 1 0.000002718 -0.000000444 -0.000000755 47 1 0.000002722 -0.000001957 -0.000001717 48 1 0.000002599 -0.000000973 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000033 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -3.55D-11 DEPred=-6.13D-12 R= 5.79D+00 Trust test= 5.79D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.76197691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.886732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984565 6.706578 2 9 0 -2.013902 10.796817 2.824168 3 9 0 2.464230 9.475806 0.054690 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082878 11.160504 5.095207 6 7 0 2.109131 10.876174 5.923560 7 7 0 2.699871 12.491268 4.453073 8 7 0 -0.529463 7.361478 6.476718 9 7 0 3.814889 4.263585 11.912350 10 6 0 3.051017 11.701037 5.500375 11 6 0 1.453041 12.115848 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083990 9.167698 4.205087 14 6 0 -1.387619 8.322158 4.372804 15 6 0 -1.376692 7.099889 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296842 8.062148 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735885 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089874 6.417077 10.052485 22 6 0 0.857225 5.852491 10.892014 23 6 0 2.034405 5.315554 10.349294 24 6 0 2.251682 5.350555 8.964496 25 6 0 1.294999 5.914452 8.134171 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203948 9.323248 2.033712 28 6 0 1.350991 9.800108 0.739065 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926073 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024542 11.737386 5.970417 33 1 0 0.791147 12.502626 3.462588 34 1 0 0.849608 7.941600 5.352553 35 1 0 -2.242404 8.956943 4.125576 36 1 0 -2.739524 7.104593 8.979830 37 1 0 -0.985636 6.851696 10.484775 38 1 0 0.697456 5.832043 11.965099 39 1 0 3.163562 4.934049 8.548897 40 1 0 1.454359 5.936672 7.061477 41 1 0 1.972801 8.705787 2.481434 42 1 0 0.544002 10.955183 -0.885118 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975088 11.056990 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498529 6.482906 3.651315 47 1 0 -2.273875 6.495019 3.601592 48 1 0 -1.346506 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893380 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414361 3.857451 5.491188 2.828181 0.000000 6 N 5.918663 5.158674 6.044068 3.047586 1.349151 7 N 7.604247 5.267272 5.338006 4.417415 2.190420 8 N 2.553787 5.229362 7.394256 2.726773 4.352104 9 N 9.344814 12.619547 13.022888 8.918357 10.074960 10 C 7.199029 5.799404 5.911975 3.990908 2.080843 11 C 6.558803 3.964816 5.037616 3.754225 1.344717 12 C 4.052403 3.005696 5.794457 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900318 2.441686 3.831635 15 C 3.744837 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302492 9.520255 4.940031 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293927 19 C 8.184067 11.505282 12.133924 7.885542 9.078223 20 C 3.979944 7.583907 9.423986 4.683236 5.988822 21 C 4.700435 8.667905 10.762675 5.995792 6.960608 22 C 6.075047 9.888370 11.539431 6.874197 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916709 24 C 6.290301 9.249897 9.820770 5.529119 7.077641 25 C 4.973003 7.936148 8.906647 4.399959 6.066412 26 C 5.254858 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602523 4.082106 1.346418 4.033786 4.571491 29 C 7.848566 3.620325 2.355970 4.946636 5.045397 30 C 6.926737 2.346904 3.614158 4.797021 4.627945 31 C 5.594077 1.355625 4.073139 3.684588 3.621761 32 H 7.994056 6.873599 6.522664 4.708325 3.122848 33 H 6.728607 3.344497 4.855369 4.247171 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237590 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214653 10.599992 6.001378 6.793487 37 H 4.426878 8.677915 11.294875 6.499513 7.203611 38 H 6.776610 10.749747 12.579997 7.892961 8.702670 39 H 7.115643 9.692817 9.657545 5.724756 7.417948 40 H 4.911213 7.321518 7.914567 3.567138 5.593982 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008064 43 H 7.368712 2.559799 4.514153 5.767060 5.364665 44 H 4.108298 2.313101 6.128543 3.364952 2.072361 45 H 3.472937 3.844879 6.735543 2.717476 2.046572 46 H 4.221834 4.646542 5.538150 2.604292 5.144472 47 H 3.518559 4.379206 6.626858 3.933373 5.938470 48 H 4.646111 3.475036 4.927587 3.338096 5.216046 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429588 6.390500 0.000000 9 N 9.083036 11.161490 7.616852 0.000000 10 C 1.321603 1.358164 5.710066 9.849498 0.000000 11 C 2.203381 1.322076 5.622095 11.240249 2.086644 12 C 2.430593 3.595027 3.343744 9.959107 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833472 3.156237 10.327114 6.707391 16 C 4.711101 6.398089 1.304306 8.879926 5.968653 17 C 5.997146 8.001865 2.305017 7.760174 7.317608 18 C 5.207996 7.321525 1.376173 6.856095 6.512311 19 C 8.153611 10.291454 6.471178 1.163359 9.006919 20 C 5.575688 7.805403 2.454857 5.389448 6.798421 21 C 6.462755 8.719628 3.724412 4.831542 7.648996 22 C 7.175667 9.430200 4.867729 3.509058 8.251545 23 C 7.107264 9.311238 5.075044 2.592278 8.082074 24 C 6.308731 8.458345 4.238823 3.509268 7.277891 25 C 5.492568 7.666724 2.858268 4.832168 6.595836 26 C 3.956520 4.229980 4.394268 11.252932 4.540602 27 C 4.285073 4.257634 5.156894 11.401960 4.591655 28 C 5.348988 4.780761 6.511811 12.710868 5.401267 29 C 6.049614 5.253054 7.185873 13.809296 6.093115 30 C 5.821914 5.226241 6.663021 13.695084 6.053926 31 C 4.845257 4.734375 5.331328 12.482712 5.328022 32 H 2.100639 2.150680 6.335920 9.550299 1.081672 33 H 3.230915 2.150446 6.104129 12.182910 3.146765 34 H 3.244099 4.993198 1.871397 8.084035 4.359062 35 H 5.084491 6.084800 3.317761 10.924846 6.118858 36 H 6.861127 8.893527 3.349020 7.722133 8.170941 37 H 6.824858 9.042631 4.066017 5.637493 8.040828 38 H 7.996016 10.236478 5.828107 3.490162 9.043063 39 H 6.581266 8.608272 4.881062 3.490926 7.422821 40 H 5.110994 7.163645 2.511486 5.648211 6.181768 41 H 4.071535 4.329649 4.902120 10.586247 4.387263 42 H 6.986700 5.958491 8.262183 14.807140 6.900431 43 H 6.627048 5.915861 7.425732 14.613902 6.837910 44 H 3.262784 3.967371 4.052492 10.891576 4.125059 45 H 2.527677 4.201175 2.745725 9.134521 3.762869 46 H 5.591404 6.853685 2.959011 9.579962 6.576260 47 H 6.617915 7.836975 3.472762 10.541397 7.685212 48 H 6.028812 6.809965 4.157433 11.270748 6.880021 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324819 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162898 4.732659 4.781255 3.914684 4.691806 18 C 6.620007 4.331805 4.226513 3.661932 4.345186 19 C 10.282008 8.883466 8.850534 8.888886 9.227824 20 C 7.321861 5.299508 5.225499 4.916064 5.463555 21 C 8.296076 6.323454 6.462045 6.129622 6.763635 22 C 9.167534 7.399492 7.522731 7.323844 7.871838 23 C 9.170502 7.597959 7.554992 7.514543 7.902717 24 C 8.299212 6.772828 6.532834 6.569519 6.830923 25 C 7.332786 5.582696 5.284215 5.209738 5.523335 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493838 5.048851 4.347037 5.135733 5.138077 30 C 4.199790 4.366736 3.844403 4.425716 4.666135 31 C 3.551190 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552772 33 H 1.080664 2.847508 3.526884 4.801232 5.821453 34 H 4.365952 2.663783 1.921354 2.471825 3.048569 35 H 4.862584 2.744967 2.170136 1.093037 2.158187 36 H 8.081200 5.685936 5.840072 4.953262 5.697631 37 H 8.535372 6.468683 6.753615 6.299210 7.052410 38 H 9.998890 8.254127 8.482632 8.257794 8.857622 39 H 8.556089 7.242488 6.880339 7.045018 7.164363 40 H 6.799416 5.117504 4.578757 4.582177 4.735831 41 H 3.864723 3.802703 2.723000 3.875161 3.838160 42 H 5.317816 6.094001 5.431359 6.189485 6.109396 43 H 4.862888 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225616 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988900 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971895 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759476 7.928177 7.032816 8.803457 7.107669 33 H 5.676758 7.563823 7.156548 11.194118 8.009239 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673169 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510145 8.765871 8.639109 13.541961 9.826087 44 H 3.358993 5.079765 4.953012 9.799768 6.063340 45 H 2.559328 3.872739 3.486409 8.044743 4.415802 46 H 2.756281 4.797673 4.168665 8.517682 5.050024 47 H 2.702897 4.532630 4.420900 9.432833 5.596718 48 H 3.435155 5.726819 5.396808 10.189067 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949004 7.849219 6.649390 27 C 8.626734 9.520289 9.268235 8.057035 6.988833 28 C 10.013031 10.904579 10.627077 9.395077 8.353984 29 C 10.780082 11.772770 11.621963 10.443730 9.319238 30 C 10.267456 11.363519 11.376711 10.291148 9.073516 31 C 8.911919 10.034643 10.110672 9.076485 7.823903 32 H 7.867490 8.299759 8.023412 7.273180 6.785189 33 H 9.013149 9.971210 10.031272 9.140912 8.092069 34 H 5.029529 5.920310 5.767780 4.661058 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940054 4.261551 5.278872 5.290466 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173961 8.951183 8.567421 7.305166 6.340694 42 H 11.858642 12.838864 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956587 44 H 7.008892 8.164275 8.484997 7.726837 6.498065 45 H 5.334524 6.432029 6.740162 6.042642 4.862035 46 H 6.414539 7.393458 7.255439 6.088988 4.861675 47 H 6.811018 7.960332 8.092213 7.109938 5.798120 48 H 7.817978 8.910325 8.888739 7.764259 6.488117 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506524 5.411235 6.186110 6.971231 7.045924 33 H 3.029895 3.510061 3.877448 3.859463 3.416728 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272315 9.073220 10.446617 11.099601 10.462015 38 H 9.975138 10.539331 11.924616 12.764094 12.310550 39 H 8.075059 8.096468 9.378561 10.519683 10.509935 40 H 5.840172 6.067127 7.410109 8.421898 8.264993 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908332 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413908 46 H 3.330016 3.685460 4.785996 5.491130 5.257615 47 H 4.009170 4.748935 5.679554 6.002382 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362670 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986979 4.937443 0.000000 35 H 2.822265 7.099924 4.713157 3.478065 0.000000 36 H 7.829446 8.733381 8.487895 5.171034 5.219397 37 H 9.082572 8.327741 9.187006 5.558392 6.815493 38 H 10.966875 9.048690 10.807319 6.942560 8.936772 39 H 9.374149 7.326338 9.422433 4.961487 8.060639 40 H 7.073699 6.437743 7.516888 2.702939 5.604249 41 H 3.371253 5.057000 4.095724 3.176298 4.531471 42 H 3.392062 7.728155 4.621494 6.934235 6.071580 43 H 2.137780 7.850286 3.939585 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564582 45 H 4.096523 4.613903 3.792831 2.552915 3.055821 46 H 4.260039 7.310675 6.159214 2.615238 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079506 7.764832 5.621641 3.716988 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731751 9.991237 7.242791 5.377134 42 H 11.087190 12.184124 13.834674 11.494207 9.442594 43 H 9.715101 11.114750 13.068663 11.478345 9.188131 44 H 5.965644 7.011453 8.965207 8.253513 6.074784 45 H 4.771471 5.428481 7.244056 6.627519 4.575452 46 H 5.813916 6.860718 8.424548 6.308421 3.967537 47 H 5.432666 7.011775 8.900371 7.515197 5.116863 48 H 6.732064 8.111576 9.907311 8.017840 5.634446 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455026 6.092635 4.758717 4.400694 47 H 4.916961 6.925609 6.014277 4.911066 4.845064 48 H 3.563139 5.188306 4.586000 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574656462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030583406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2789 2670. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000002990 -0.000001913 2 9 -0.000000529 -0.000001595 -0.000000909 3 9 0.000002068 0.000002613 0.000001316 4 8 0.000000603 0.000000720 0.000000466 5 7 -0.000001912 0.000000605 0.000000842 6 7 -0.000002423 0.000001547 0.000001327 7 7 -0.000002830 0.000002281 0.000001902 8 7 0.000000462 -0.000000882 -0.000000618 9 7 0.000000168 0.000001991 0.000001279 10 6 -0.000002707 0.000002183 0.000001880 11 6 -0.000002407 0.000001077 0.000001073 12 6 -0.000001393 -0.000000253 0.000000063 13 6 0.000000075 -0.000000209 -0.000000112 14 6 0.000000769 -0.000001280 -0.000000979 15 6 0.000002295 -0.000001217 -0.000001195 16 6 0.000000416 -0.000001597 -0.000001053 17 6 -0.000000308 -0.000002579 -0.000001496 18 6 0.000000042 -0.000001368 -0.000000965 19 6 0.000000047 0.000001446 0.000000837 20 6 0.000000027 -0.000000665 -0.000000470 21 6 -0.000000668 -0.000001075 -0.000000492 22 6 -0.000000743 -0.000000327 -0.000000091 23 6 0.000000154 0.000000700 0.000000408 24 6 0.000000818 0.000001111 0.000000571 25 6 0.000000766 0.000000443 0.000000144 26 6 0.000000515 0.000000158 -0.000000020 27 6 0.000001086 0.000001256 0.000000649 28 6 0.000001579 0.000001544 0.000000654 29 6 0.000001084 0.000000843 0.000000362 30 6 0.000000387 -0.000000222 -0.000000202 31 6 0.000000248 -0.000000594 -0.000000396 32 1 -0.000002998 0.000003059 0.000002485 33 1 -0.000002295 0.000000677 0.000000824 34 1 0.000000516 0.000000521 0.000000099 35 1 0.000000373 -0.000002002 -0.000001322 36 1 -0.000000740 -0.000003129 -0.000001869 37 1 -0.000001296 -0.000001882 -0.000000957 38 1 -0.000001230 -0.000000665 -0.000000204 39 1 0.000001388 0.000001958 0.000000991 40 1 0.000001345 0.000000712 0.000000239 41 1 0.000001459 0.000001835 0.000000905 42 1 0.000001369 0.000001121 0.000000453 43 1 0.000000160 -0.000000835 -0.000000563 44 1 -0.000001820 -0.000001035 -0.000000289 45 1 -0.000001708 -0.000000660 -0.000000139 46 1 0.000002706 -0.000000436 -0.000000749 47 1 0.000002734 -0.000001925 -0.000001702 48 1 0.000002594 -0.000000977 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000029 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -4.41D-11 DEPred=-5.89D-12 R= 7.49D+00 Trust test= 7.49D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.61597131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -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 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.687177D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475795 0.054679 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082884 11.160498 5.095212 6 7 0 2.109124 10.876171 5.923582 7 7 0 2.699894 12.491247 4.453087 8 7 0 -0.529462 7.361483 6.476717 9 7 0 3.814894 4.263600 11.912353 10 6 0 3.051021 11.701023 5.500400 11 6 0 1.453064 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447589 16 6 0 -1.519711 7.874380 5.800286 17 6 0 -2.201390 7.296836 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735897 11.210894 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089881 6.417063 10.052482 22 6 0 0.857218 5.852481 10.892012 23 6 0 2.034408 5.315563 10.349295 24 6 0 2.251695 5.350580 8.964498 25 6 0 1.295010 5.914474 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350981 9.800102 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926074 0.851647 31 6 0 -0.893630 10.448152 2.145099 32 1 0 4.024540 11.737370 5.970456 33 1 0 0.791183 12.502606 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956947 4.125577 36 1 0 -2.739527 7.104584 8.979825 37 1 0 -0.985651 6.851667 10.484771 38 1 0 0.697443 5.832020 11.965095 39 1 0 3.163582 4.934090 8.548901 40 1 0 1.454377 5.936706 7.061480 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543989 10.955177 -0.885125 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975083 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273880 6.495023 3.601592 48 1 0 -1.346512 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414364 3.857456 5.491200 2.828174 0.000000 6 N 5.918656 5.158681 6.044101 3.047591 1.349150 7 N 7.604250 5.267287 5.338023 4.417402 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918359 10.074944 10 C 7.199025 5.799416 5.912010 3.990904 2.080843 11 C 6.558812 3.964829 5.037615 3.754208 1.344717 12 C 4.052409 3.005694 5.794461 2.422955 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744833 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302495 9.520254 4.940032 5.875119 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078208 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667910 10.762682 5.995799 6.960610 22 C 6.075046 9.888374 11.539438 6.874203 7.863134 23 C 6.759568 10.151874 11.111768 6.676145 7.916695 24 C 6.290302 9.249893 9.820766 5.529114 7.077616 25 C 4.973004 7.936143 8.906642 4.399953 6.066387 26 C 5.254859 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602522 4.082106 1.346418 4.033787 4.571502 29 C 7.848565 3.620325 2.355970 4.946637 5.045410 30 C 6.926737 2.346904 3.614158 4.797022 4.627956 31 C 5.594078 1.355625 4.073139 3.684588 3.621769 32 H 7.994047 6.873611 6.522711 4.708324 3.122847 33 H 6.728622 3.344511 4.855345 4.247149 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214655 10.599991 6.001379 6.793489 37 H 4.426876 8.677924 11.294886 6.499524 7.203625 38 H 6.776609 10.749753 12.580008 7.892969 8.702675 39 H 7.115645 9.692809 9.657536 5.724746 7.417913 40 H 4.911215 7.321510 7.914555 3.567123 5.593945 41 H 6.561617 4.514828 2.592975 2.248645 3.694516 42 H 8.887386 4.508521 2.599822 5.991507 6.008077 43 H 7.368713 2.559799 4.514153 5.767061 5.364676 44 H 4.108312 2.313098 6.128543 3.364951 2.072361 45 H 3.472939 3.844873 6.735547 2.717477 2.046572 46 H 4.221830 4.646544 5.538142 2.604293 5.144470 47 H 3.518552 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475039 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429574 6.390485 0.000000 9 N 9.083013 11.161454 7.616853 0.000000 10 C 1.321603 1.358164 5.710049 9.849462 0.000000 11 C 2.203381 1.322076 5.622084 11.240225 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466849 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997134 8.001861 2.305017 7.760174 7.317596 18 C 5.207981 7.321512 1.376173 6.856096 6.512293 19 C 8.153588 10.291420 6.471179 1.163359 9.006884 20 C 5.575668 7.805382 2.454857 5.389448 6.798397 21 C 6.462746 8.719621 3.724414 4.831541 7.648984 22 C 7.175655 9.430187 4.867731 3.509057 8.251527 23 C 7.107241 9.311207 5.075045 2.592278 8.082040 24 C 6.308696 8.458300 4.238823 3.509268 7.277844 25 C 5.492534 7.666683 2.858267 4.832168 6.595792 26 C 3.956536 4.229988 4.394268 11.252934 4.540617 27 C 4.285099 4.257642 5.156893 11.401963 4.591678 28 C 5.349018 4.780778 6.511810 12.710871 5.401298 29 C 6.049641 5.253078 7.185872 13.809298 6.093147 30 C 5.821934 5.226264 6.663021 13.695086 6.053952 31 C 4.845272 4.734392 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335900 9.550253 1.081672 33 H 3.230915 2.150446 6.104121 12.182889 3.146765 34 H 3.244094 4.993180 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861115 8.893526 3.349020 7.722134 8.170930 37 H 6.824860 9.042639 4.066020 5.637492 8.040829 38 H 7.996011 10.236474 5.828109 3.490161 9.043053 39 H 6.581224 8.608213 4.881061 3.490927 7.422763 40 H 5.110951 7.163591 2.511485 5.648211 6.181714 41 H 4.071562 4.329650 4.902119 10.586251 4.387284 42 H 6.986729 5.958519 8.262182 14.807142 6.900466 43 H 6.627066 5.915887 7.425731 14.613903 6.837936 44 H 3.262780 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134521 3.762864 46 H 5.591407 6.853678 2.959014 9.579968 6.576259 47 H 6.617916 7.836974 3.472764 10.541402 7.685211 48 H 6.028821 6.809968 4.157435 11.270753 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544877 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505720 1.501887 2.481021 17 C 7.162902 4.732665 4.781257 3.914684 4.691804 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281986 8.883464 8.850535 8.888887 9.227828 20 C 7.321849 5.299508 5.225500 4.916065 5.463556 21 C 8.296077 6.323463 6.462051 6.129624 6.763635 22 C 9.167530 7.399499 7.522737 7.323846 7.871838 23 C 9.170482 7.597957 7.554992 7.514544 7.902721 24 C 8.299178 6.772818 6.532830 6.569519 6.830930 25 C 7.332754 5.582686 5.284209 5.209738 5.523341 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688096 28 C 4.185644 4.691622 3.804264 4.784177 4.697606 29 C 4.493847 5.048853 4.347037 5.135731 5.138073 30 C 4.199802 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685942 5.840074 4.953262 5.697627 37 H 8.535388 6.468700 6.753626 6.299213 7.052408 38 H 9.998894 8.254139 8.482640 8.257796 8.857622 39 H 8.556042 7.242471 6.880331 7.045018 7.164371 40 H 6.799371 5.117484 4.578745 4.582176 4.735840 41 H 3.864713 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189482 6.109392 43 H 4.862904 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988891 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750647 8.692783 29 C 6.577139 8.977075 8.523887 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928159 7.032793 8.803412 7.107638 33 H 5.676759 7.563833 7.156547 11.194099 8.009232 34 H 2.412188 4.131126 3.107943 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862352 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409773 40 H 3.767014 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603845 13.824029 10.567394 43 H 6.510145 8.765872 8.639110 13.541961 9.826087 44 H 3.358999 5.079777 4.953019 9.799768 6.063345 45 H 2.559325 3.872742 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532624 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396808 10.189071 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967890 8.999528 8.949005 7.849215 6.649385 27 C 8.626741 9.520295 9.268237 8.057031 6.988828 28 C 10.013038 10.904586 10.627080 9.395073 8.353979 29 C 10.780089 11.772776 11.621965 10.443726 9.319233 30 C 10.267462 11.363524 11.376712 10.291144 9.073511 31 C 8.911925 10.034648 10.110673 9.076481 7.823898 32 H 7.867469 8.299733 8.023370 7.273126 6.785140 33 H 9.013156 9.971211 10.031256 9.140882 8.092042 34 H 5.029535 5.920315 5.767781 4.661054 3.470600 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173968 8.951190 8.567423 7.305162 6.340689 42 H 11.858648 12.838870 12.658546 11.460491 10.359558 43 H 11.003390 12.152334 12.248318 11.207789 9.956583 44 H 7.008905 8.164285 8.484998 7.726831 6.498058 45 H 5.334535 6.432038 6.740162 6.042633 4.862025 46 H 6.414539 7.393459 7.255444 6.088996 4.861683 47 H 6.811014 7.960330 8.092216 7.109946 5.798129 48 H 7.817978 8.910326 8.888743 7.764264 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506542 5.411265 6.186150 6.971270 7.045955 33 H 3.029882 3.510039 3.877428 3.859454 3.416730 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289871 9.586883 10.019057 9.199671 37 H 8.272326 9.073231 10.446629 11.099612 10.462025 38 H 9.975146 10.539341 11.924626 12.764103 12.310558 39 H 8.075051 8.096459 9.378553 10.519675 10.509928 40 H 5.840161 6.067115 7.410098 8.421888 8.264984 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207648 3.966906 4.283435 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986969 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829448 8.733362 8.487909 5.171035 5.219397 37 H 9.082582 8.327734 9.187028 5.558401 6.815496 38 H 10.966883 9.048671 10.807329 6.942568 8.936774 39 H 9.374142 7.326272 9.422389 4.961480 8.060638 40 H 7.073689 6.437684 7.516846 2.702925 5.604247 41 H 3.371253 5.057028 4.095696 3.176298 4.531469 42 H 3.392062 7.728199 4.621487 6.934235 6.071577 43 H 2.137780 7.850316 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683809 3.641946 2.564588 45 H 4.096522 4.613898 3.792836 2.552914 3.055816 46 H 4.260039 7.310677 6.159200 2.615240 3.063802 47 H 4.433247 8.530171 6.745738 3.861944 2.517265 48 H 3.079506 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757396 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731762 9.991247 7.242782 5.377121 42 H 11.087190 12.184134 13.834683 11.494199 9.442584 43 H 9.715102 11.114760 13.068670 11.478337 9.188123 44 H 5.965657 7.011475 8.965221 8.253499 6.074770 45 H 4.771475 5.428500 7.244069 6.627505 4.575432 46 H 5.813913 6.860716 8.424548 6.308432 3.967549 47 H 5.432659 7.011767 8.900366 7.515209 5.116878 48 H 6.732061 8.111575 9.907312 8.017848 5.634454 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523812 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925604 6.014276 4.911071 4.845061 48 H 3.563133 5.188301 4.585999 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574175517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030102718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2252 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1104 584. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000185 -0.000003036 -0.000001848 2 9 -0.000000484 -0.000001616 -0.000000957 3 9 0.000002158 0.000002609 0.000001263 4 8 0.000000641 0.000000777 0.000000274 5 7 -0.000002161 0.000000767 0.000000770 6 7 -0.000002103 0.000001346 0.000001259 7 7 -0.000002797 0.000002061 0.000001824 8 7 0.000000402 -0.000000876 -0.000000681 9 7 0.000000134 0.000001993 0.000001244 10 6 -0.000002741 0.000002406 0.000002010 11 6 -0.000002396 0.000001161 0.000001209 12 6 -0.000001448 -0.000000453 -0.000000021 13 6 0.000000179 -0.000000124 -0.000000155 14 6 0.000000747 -0.000001323 -0.000000938 15 6 0.000002298 -0.000001097 -0.000001078 16 6 0.000000336 -0.000001665 -0.000001135 17 6 -0.000000430 -0.000002502 -0.000001602 18 6 0.000000004 -0.000001391 -0.000000811 19 6 0.000000010 0.000001506 0.000000788 20 6 0.000000040 -0.000000666 -0.000000388 21 6 -0.000000701 -0.000001019 -0.000000557 22 6 -0.000000484 -0.000000443 -0.000000167 23 6 0.000000069 0.000000710 0.000000517 24 6 0.000000783 0.000001099 0.000000675 25 6 0.000000812 0.000000381 0.000000126 26 6 0.000000490 0.000000177 0.000000052 27 6 0.000001242 0.000001239 0.000000540 28 6 0.000001356 0.000001579 0.000000826 29 6 0.000001146 0.000000844 0.000000313 30 6 0.000000498 -0.000000252 -0.000000248 31 6 0.000000071 -0.000000520 -0.000000354 32 1 -0.000003011 0.000003064 0.000002454 33 1 -0.000002311 0.000000697 0.000000844 34 1 0.000000592 0.000000387 0.000000280 35 1 0.000000335 -0.000001986 -0.000001332 36 1 -0.000000656 -0.000003141 -0.000001865 37 1 -0.000001300 -0.000001846 -0.000000965 38 1 -0.000001230 -0.000000641 -0.000000222 39 1 0.000001356 0.000001945 0.000000996 40 1 0.000001319 0.000000719 0.000000196 41 1 0.000001449 0.000001834 0.000000917 42 1 0.000001353 0.000001118 0.000000491 43 1 0.000000139 -0.000000840 -0.000000555 44 1 -0.000001851 -0.000001021 -0.000000370 45 1 -0.000001711 -0.000000590 -0.000000068 46 1 0.000002716 -0.000000444 -0.000000757 47 1 0.000002723 -0.000001958 -0.000001718 48 1 0.000002599 -0.000000975 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000032 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 6.23D-11 DEPred=-5.69D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.65525729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 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D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.513895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984565 6.706578 2 9 0 -2.013902 10.796817 2.824168 3 9 0 2.464230 9.475806 0.054690 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082878 11.160504 5.095207 6 7 0 2.109130 10.876174 5.923561 7 7 0 2.699872 12.491267 4.453074 8 7 0 -0.529463 7.361478 6.476717 9 7 0 3.814889 4.263586 11.912350 10 6 0 3.051017 11.701036 5.500376 11 6 0 1.453042 12.115847 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387619 8.322158 4.372804 15 6 0 -1.376692 7.099889 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296842 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735886 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089874 6.417077 10.052485 22 6 0 0.857225 5.852491 10.892014 23 6 0 2.034405 5.315555 10.349294 24 6 0 2.251682 5.350556 8.964496 25 6 0 1.294999 5.914453 8.134171 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203948 9.323248 2.033712 28 6 0 1.350991 9.800108 0.739065 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926073 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024542 11.737385 5.970419 33 1 0 0.791149 12.502625 3.462588 34 1 0 0.849608 7.941600 5.352553 35 1 0 -2.242404 8.956943 4.125576 36 1 0 -2.739524 7.104593 8.979830 37 1 0 -0.985636 6.851696 10.484775 38 1 0 0.697456 5.832043 11.965099 39 1 0 3.163563 4.934050 8.548897 40 1 0 1.454359 5.936673 7.061477 41 1 0 1.972800 8.705787 2.481434 42 1 0 0.544001 10.955183 -0.885119 43 1 0 -1.529214 11.547649 0.425439 44 1 0 -0.975088 11.056991 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498530 6.482906 3.651315 47 1 0 -2.273876 6.495019 3.601592 48 1 0 -1.346506 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893380 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414361 3.857451 5.491189 2.828180 0.000000 6 N 5.918662 5.158675 6.044069 3.047586 1.349151 7 N 7.604246 5.267272 5.338007 4.417415 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352104 9 N 9.344814 12.619547 13.022888 8.918357 10.074959 10 C 7.199029 5.799405 5.911977 3.990907 2.080843 11 C 6.558803 3.964817 5.037616 3.754224 1.344717 12 C 4.052403 3.005696 5.794457 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900318 2.441686 3.831635 15 C 3.744837 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302492 9.520255 4.940031 5.875119 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505282 12.133924 7.885541 9.078222 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667905 10.762675 5.995792 6.960607 22 C 6.075047 9.888370 11.539431 6.874197 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916708 24 C 6.290301 9.249897 9.820769 5.529119 7.077641 25 C 4.973003 7.936148 8.906647 4.399959 6.066411 26 C 5.254858 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602523 4.082106 1.346418 4.033786 4.571491 29 C 7.848566 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621761 32 H 7.994055 6.873599 6.522665 4.708325 3.122848 33 H 6.728607 3.344498 4.855368 4.247170 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214653 10.599992 6.001378 6.793487 37 H 4.426878 8.677915 11.294875 6.499513 7.203611 38 H 6.776610 10.749747 12.579997 7.892961 8.702669 39 H 7.115643 9.692816 9.657544 5.724756 7.417947 40 H 4.911213 7.321518 7.914567 3.567138 5.593981 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108299 2.313101 6.128543 3.364951 2.072361 45 H 3.472937 3.844878 6.735543 2.717476 2.046572 46 H 4.221834 4.646542 5.538150 2.604292 5.144472 47 H 3.518559 4.379206 6.626858 3.933373 5.938470 48 H 4.646111 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429587 6.390499 0.000000 9 N 9.083035 11.161487 7.616852 0.000000 10 C 1.321603 1.358164 5.710065 9.849496 0.000000 11 C 2.203381 1.322076 5.622094 11.240247 2.086644 12 C 2.430593 3.595027 3.343744 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833472 3.156237 10.327114 6.707391 16 C 4.711100 6.398088 1.304306 8.879926 5.968653 17 C 5.997145 8.001864 2.305017 7.760174 7.317607 18 C 5.207995 7.321524 1.376173 6.856095 6.512310 19 C 8.153610 10.291452 6.471178 1.163359 9.006917 20 C 5.575687 7.805401 2.454857 5.389448 6.798420 21 C 6.462754 8.719627 3.724413 4.831541 7.648995 22 C 7.175666 9.430199 4.867729 3.509057 8.251543 23 C 7.107263 9.311236 5.075044 2.592278 8.082072 24 C 6.308729 8.458343 4.238823 3.509268 7.277889 25 C 5.492566 7.666723 2.858268 4.832167 6.595834 26 C 3.956520 4.229980 4.394268 11.252932 4.540603 27 C 4.285074 4.257634 5.156894 11.401960 4.591656 28 C 5.348989 4.780761 6.511810 12.710868 5.401268 29 C 6.049615 5.253055 7.185873 13.809295 6.093116 30 C 5.821915 5.226242 6.663021 13.695084 6.053927 31 C 4.845258 4.734376 5.331328 12.482712 5.328022 32 H 2.100639 2.150680 6.335918 9.550297 1.081672 33 H 3.230915 2.150446 6.104129 12.182908 3.146765 34 H 3.244098 4.993197 1.871397 8.084035 4.359061 35 H 5.084491 6.084800 3.317761 10.924845 6.118858 36 H 6.861126 8.893527 3.349020 7.722133 8.170940 37 H 6.824857 9.042630 4.066017 5.637493 8.040827 38 H 7.996015 10.236477 5.828107 3.490162 9.043062 39 H 6.581265 8.608270 4.881062 3.490926 7.422819 40 H 5.110993 7.163643 2.511486 5.648211 6.181767 41 H 4.071536 4.329649 4.902120 10.586247 4.387264 42 H 6.986701 5.958493 8.262183 14.807139 6.900432 43 H 6.627048 5.915862 7.425732 14.613902 6.837911 44 H 3.262784 3.967371 4.052492 10.891576 4.125059 45 H 2.527676 4.201175 2.745725 9.134521 3.762869 46 H 5.591404 6.853685 2.959011 9.579962 6.576260 47 H 6.617915 7.836975 3.472762 10.541397 7.685212 48 H 6.028812 6.809966 4.157433 11.270748 6.880021 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162898 4.732659 4.781255 3.914684 4.691806 18 C 6.620006 4.331805 4.226513 3.661932 4.345186 19 C 10.282007 8.883466 8.850534 8.888886 9.227824 20 C 7.321860 5.299508 5.225499 4.916064 5.463555 21 C 8.296075 6.323454 6.462045 6.129622 6.763636 22 C 9.167533 7.399492 7.522731 7.323844 7.871838 23 C 9.170501 7.597959 7.554991 7.514543 7.902718 24 C 8.299211 6.772828 6.532834 6.569519 6.830924 25 C 7.332785 5.582696 5.284215 5.209738 5.523335 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493838 5.048851 4.347037 5.135733 5.138077 30 C 4.199790 4.366736 3.844403 4.425716 4.666135 31 C 3.551190 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365952 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081200 5.685936 5.840072 4.953262 5.697631 37 H 8.535372 6.468683 6.753615 6.299210 7.052410 38 H 9.998890 8.254127 8.482632 8.257794 8.857622 39 H 8.556087 7.242488 6.880339 7.045018 7.164363 40 H 6.799414 5.117504 4.578757 4.582177 4.735832 41 H 3.864723 3.802703 2.723000 3.875161 3.838160 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225616 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500742 3.716785 1.403211 22 C 5.971895 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263831 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759476 7.928176 7.032814 8.803454 7.107668 33 H 5.676758 7.563823 7.156548 11.194117 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408994 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510145 8.765871 8.639109 13.541960 9.826087 44 H 3.358993 5.079766 4.953012 9.799768 6.063341 45 H 2.559328 3.872739 3.486409 8.044742 4.415802 46 H 2.756281 4.797673 4.168665 8.517682 5.050024 47 H 2.702897 4.532630 4.420900 9.432832 5.596718 48 H 3.435155 5.726819 5.396808 10.189066 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949004 7.849219 6.649390 27 C 8.626734 9.520289 9.268235 8.057035 6.988833 28 C 10.013031 10.904579 10.627077 9.395077 8.353984 29 C 10.780082 11.772770 11.621963 10.443730 9.319238 30 C 10.267456 11.363519 11.376711 10.291148 9.073516 31 C 8.911919 10.034643 10.110672 9.076485 7.823903 32 H 7.867488 8.299757 8.023409 7.273178 6.785187 33 H 9.013149 9.971210 10.031271 9.140911 8.092069 34 H 5.029529 5.920310 5.767780 4.661058 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940054 4.261551 5.278872 5.290466 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084695 41 H 8.173961 8.951183 8.567421 7.305166 6.340694 42 H 11.858642 12.838864 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956587 44 H 7.008892 8.164276 8.484997 7.726837 6.498065 45 H 5.334524 6.432029 6.740162 6.042642 4.862035 46 H 6.414539 7.393458 7.255439 6.088988 4.861675 47 H 6.811018 7.960332 8.092213 7.109938 5.798121 48 H 7.817978 8.910325 8.888739 7.764259 6.488117 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506524 5.411236 6.186112 6.971232 7.045926 33 H 3.029895 3.510061 3.877447 3.859463 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272315 9.073220 10.446618 11.099602 10.462015 38 H 9.975138 10.539331 11.924616 12.764094 12.310550 39 H 8.075059 8.096468 9.378561 10.519683 10.509935 40 H 5.840172 6.067127 7.410108 8.421898 8.264993 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908332 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413908 46 H 3.330016 3.685460 4.785996 5.491129 5.257615 47 H 4.009170 4.748935 5.679554 6.002382 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362671 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986978 4.937443 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829446 8.733379 8.487895 5.171034 5.219397 37 H 9.082572 8.327740 9.187006 5.558392 6.815493 38 H 10.966875 9.048688 10.807319 6.942560 8.936772 39 H 9.374149 7.326336 9.422432 4.961487 8.060639 40 H 7.073699 6.437741 7.516887 2.702939 5.604249 41 H 3.371253 5.057000 4.095723 3.176297 4.531471 42 H 3.392062 7.728156 4.621494 6.934235 6.071580 43 H 2.137780 7.850287 3.939585 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055821 46 H 4.260039 7.310675 6.159213 2.615239 3.063802 47 H 4.433247 8.530171 6.745742 3.861944 2.517265 48 H 3.079506 7.764832 5.621641 3.716988 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307958 0.000000 40 H 4.757391 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731751 9.991237 7.242791 5.377134 42 H 11.087190 12.184124 13.834674 11.494207 9.442594 43 H 9.715101 11.114751 13.068663 11.478345 9.188131 44 H 5.965645 7.011454 8.965207 8.253513 6.074784 45 H 4.771470 5.428481 7.244056 6.627519 4.575451 46 H 5.813917 6.860718 8.424548 6.308422 3.967537 47 H 5.432666 7.011775 8.900371 7.515197 5.116863 48 H 6.732064 8.111576 9.907311 8.017841 5.634446 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455026 6.092635 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.586000 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574926084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030853037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 877. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1434 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 998. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2269 197. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000002991 -0.000001912 2 9 -0.000000529 -0.000001595 -0.000000907 3 9 0.000002067 0.000002614 0.000001317 4 8 0.000000605 0.000000718 0.000000462 5 7 -0.000001905 0.000000616 0.000000829 6 7 -0.000002413 0.000001540 0.000001338 7 7 -0.000002848 0.000002271 0.000001893 8 7 0.000000466 -0.000000888 -0.000000605 9 7 0.000000160 0.000001995 0.000001273 10 6 -0.000002703 0.000002184 0.000001886 11 6 -0.000002404 0.000001090 0.000001071 12 6 -0.000001402 -0.000000261 0.000000060 13 6 0.000000080 -0.000000214 -0.000000112 14 6 0.000000768 -0.000001282 -0.000000980 15 6 0.000002296 -0.000001212 -0.000001192 16 6 0.000000409 -0.000001594 -0.000001056 17 6 -0.000000302 -0.000002579 -0.000001499 18 6 0.000000041 -0.000001371 -0.000000956 19 6 0.000000121 0.000001402 0.000000902 20 6 0.000000020 -0.000000662 -0.000000473 21 6 -0.000000683 -0.000001065 -0.000000499 22 6 -0.000000796 -0.000000301 -0.000000079 23 6 0.000000151 0.000000701 0.000000410 24 6 0.000000818 0.000001118 0.000000508 25 6 0.000000757 0.000000448 0.000000129 26 6 0.000000514 0.000000158 -0.000000015 27 6 0.000001096 0.000001255 0.000000639 28 6 0.000001571 0.000001548 0.000000657 29 6 0.000001087 0.000000841 0.000000363 30 6 0.000000394 -0.000000223 -0.000000206 31 6 0.000000238 -0.000000588 -0.000000399 32 1 -0.000002999 0.000003060 0.000002484 33 1 -0.000002289 0.000000674 0.000000830 34 1 0.000000518 0.000000519 0.000000103 35 1 0.000000370 -0.000001999 -0.000001323 36 1 -0.000000735 -0.000003129 -0.000001874 37 1 -0.000001291 -0.000001885 -0.000000961 38 1 -0.000001231 -0.000000666 -0.000000194 39 1 0.000001397 0.000001954 0.000000988 40 1 0.000001344 0.000000713 0.000000243 41 1 0.000001459 0.000001834 0.000000905 42 1 0.000001368 0.000001120 0.000000457 43 1 0.000000159 -0.000000835 -0.000000563 44 1 -0.000001824 -0.000001034 -0.000000292 45 1 -0.000001709 -0.000000659 -0.000000133 46 1 0.000002707 -0.000000436 -0.000000749 47 1 0.000002733 -0.000001926 -0.000001702 48 1 0.000002594 -0.000000976 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000029 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -3.27D-11 DEPred=-5.51D-12 R= 5.94D+00 Trust test= 5.94D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.54515021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 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0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.339450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706575 2 9 0 -2.013902 10.796824 2.824171 3 9 0 2.464216 9.475795 0.054679 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082884 11.160498 5.095212 6 7 0 2.109124 10.876171 5.923581 7 7 0 2.699894 12.491247 4.453087 8 7 0 -0.529462 7.361483 6.476717 9 7 0 3.814894 4.263600 11.912352 10 6 0 3.051021 11.701023 5.500400 11 6 0 1.453064 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205084 14 6 0 -1.387621 8.322161 4.372803 15 6 0 -1.376696 7.099893 3.447589 16 6 0 -1.519711 7.874380 5.800286 17 6 0 -2.201390 7.296836 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735897 11.210894 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089881 6.417063 10.052482 22 6 0 0.857219 5.852481 10.892012 23 6 0 2.034408 5.315563 10.349295 24 6 0 2.251694 5.350580 8.964498 25 6 0 1.295010 5.914474 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350981 9.800102 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926074 0.851647 31 6 0 -0.893630 10.448151 2.145099 32 1 0 4.024540 11.737370 5.970455 33 1 0 0.791183 12.502606 3.462575 34 1 0 0.849607 7.941604 5.352550 35 1 0 -2.242406 8.956947 4.125577 36 1 0 -2.739527 7.104584 8.979825 37 1 0 -0.985651 6.851667 10.484771 38 1 0 0.697443 5.832020 11.965095 39 1 0 3.163582 4.934089 8.548901 40 1 0 1.454377 5.936706 7.061480 41 1 0 1.972792 8.705782 2.481425 42 1 0 0.543989 10.955177 -0.885125 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975083 11.056998 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273880 6.495023 3.601592 48 1 0 -1.346512 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414364 3.857456 5.491200 2.828174 0.000000 6 N 5.918656 5.158681 6.044101 3.047590 1.349150 7 N 7.604250 5.267287 5.338022 4.417402 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918358 10.074944 10 C 7.199025 5.799416 5.912010 3.990904 2.080843 11 C 6.558812 3.964829 5.037615 3.754209 1.344717 12 C 4.052409 3.005694 5.794461 2.422955 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744833 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302495 9.520254 4.940032 5.875119 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184067 11.505281 12.133928 7.885543 9.078208 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667910 10.762682 5.995799 6.960610 22 C 6.075046 9.888374 11.539438 6.874203 7.863134 23 C 6.759568 10.151874 11.111768 6.676145 7.916695 24 C 6.290302 9.249893 9.820766 5.529114 7.077616 25 C 4.973004 7.936143 8.906642 4.399953 6.066387 26 C 5.254859 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602522 4.082106 1.346418 4.033787 4.571502 29 C 7.848565 3.620325 2.355970 4.946637 5.045410 30 C 6.926737 2.346904 3.614158 4.797022 4.627956 31 C 5.594078 1.355625 4.073139 3.684588 3.621769 32 H 7.994047 6.873611 6.522710 4.708324 3.122847 33 H 6.728622 3.344511 4.855346 4.247149 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214655 10.599991 6.001379 6.793488 37 H 4.426876 8.677924 11.294886 6.499523 7.203625 38 H 6.776609 10.749753 12.580008 7.892969 8.702675 39 H 7.115644 9.692809 9.657536 5.724746 7.417914 40 H 4.911215 7.321510 7.914556 3.567123 5.593946 41 H 6.561617 4.514828 2.592975 2.248645 3.694516 42 H 8.887386 4.508521 2.599822 5.991507 6.008077 43 H 7.368713 2.559799 4.514153 5.767061 5.364676 44 H 4.108312 2.313098 6.128543 3.364951 2.072361 45 H 3.472939 3.844873 6.735547 2.717477 2.046572 46 H 4.221830 4.646544 5.538142 2.604293 5.144470 47 H 3.518552 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475039 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429574 6.390485 0.000000 9 N 9.083013 11.161454 7.616853 0.000000 10 C 1.321603 1.358164 5.710049 9.849462 0.000000 11 C 2.203381 1.322076 5.622084 11.240225 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997134 8.001861 2.305017 7.760174 7.317596 18 C 5.207981 7.321512 1.376173 6.856096 6.512294 19 C 8.153588 10.291420 6.471179 1.163359 9.006884 20 C 5.575668 7.805383 2.454857 5.389448 6.798397 21 C 6.462746 8.719621 3.724414 4.831541 7.648984 22 C 7.175655 9.430187 4.867731 3.509057 8.251527 23 C 7.107241 9.311207 5.075045 2.592278 8.082040 24 C 6.308697 8.458300 4.238823 3.509268 7.277845 25 C 5.492534 7.666684 2.858267 4.832168 6.595793 26 C 3.956536 4.229988 4.394268 11.252934 4.540617 27 C 4.285099 4.257642 5.156893 11.401963 4.591678 28 C 5.349018 4.780778 6.511810 12.710871 5.401298 29 C 6.049641 5.253078 7.185872 13.809298 6.093147 30 C 5.821934 5.226264 6.663021 13.695086 6.053952 31 C 4.845272 4.734391 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335900 9.550253 1.081672 33 H 3.230915 2.150446 6.104121 12.182889 3.146765 34 H 3.244094 4.993181 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861116 8.893526 3.349020 7.722134 8.170930 37 H 6.824860 9.042639 4.066020 5.637492 8.040828 38 H 7.996011 10.236474 5.828109 3.490161 9.043053 39 H 6.581225 8.608213 4.881061 3.490927 7.422764 40 H 5.110951 7.163591 2.511485 5.648211 6.181715 41 H 4.071561 4.329650 4.902119 10.586251 4.387284 42 H 6.986728 5.958518 8.262182 14.807142 6.900466 43 H 6.627066 5.915887 7.425731 14.613903 6.837935 44 H 3.262781 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579968 6.576259 47 H 6.617916 7.836974 3.472764 10.541402 7.685211 48 H 6.028821 6.809968 4.157435 11.270753 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544877 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505720 1.501887 2.481021 17 C 7.162901 4.732665 4.781257 3.914684 4.691804 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281986 8.883464 8.850535 8.888887 9.227828 20 C 7.321849 5.299508 5.225500 4.916065 5.463556 21 C 8.296077 6.323463 6.462051 6.129624 6.763635 22 C 9.167530 7.399498 7.522737 7.323846 7.871838 23 C 9.170482 7.597957 7.554992 7.514544 7.902721 24 C 8.299178 6.772818 6.532830 6.569519 6.830930 25 C 7.332754 5.582686 5.284209 5.209738 5.523341 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688096 28 C 4.185644 4.691622 3.804264 4.784177 4.697606 29 C 4.493847 5.048853 4.347037 5.135731 5.138073 30 C 4.199802 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365936 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685942 5.840074 4.953262 5.697628 37 H 8.535387 6.468700 6.753626 6.299213 7.052408 38 H 9.998894 8.254138 8.482640 8.257796 8.857622 39 H 8.556043 7.242472 6.880331 7.045018 7.164371 40 H 6.799372 5.117484 4.578745 4.582176 4.735840 41 H 3.864713 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189482 6.109392 43 H 4.862904 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188322 46 H 5.988891 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750647 8.692783 29 C 6.577139 8.977075 8.523887 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928160 7.032793 8.803412 7.107639 33 H 5.676759 7.563833 7.156547 11.194099 8.009232 34 H 2.412188 4.131126 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862352 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767014 4.026899 2.681409 4.593269 2.153017 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603845 13.824029 10.567394 43 H 6.510145 8.765872 8.639110 13.541961 9.826087 44 H 3.358999 5.079777 4.953018 9.799768 6.063345 45 H 2.559325 3.872742 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517687 5.050026 47 H 2.702897 4.532624 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396808 10.189071 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967890 8.999528 8.949005 7.849215 6.649385 27 C 8.626741 9.520295 9.268237 8.057031 6.988828 28 C 10.013037 10.904586 10.627080 9.395074 8.353979 29 C 10.780089 11.772776 11.621965 10.443726 9.319233 30 C 10.267462 11.363524 11.376712 10.291144 9.073511 31 C 8.911925 10.034647 10.110673 9.076481 7.823898 32 H 7.867470 8.299733 8.023370 7.273126 6.785140 33 H 9.013156 9.971211 10.031256 9.140882 8.092042 34 H 5.029535 5.920315 5.767781 4.661054 3.470600 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173968 8.951190 8.567423 7.305162 6.340689 42 H 11.858648 12.838870 12.658546 11.460491 10.359559 43 H 11.003390 12.152334 12.248318 11.207789 9.956583 44 H 7.008905 8.164285 8.484998 7.726831 6.498058 45 H 5.334534 6.432037 6.740162 6.042634 4.862025 46 H 6.414539 7.393459 7.255444 6.088996 4.861682 47 H 6.811014 7.960330 8.092216 7.109946 5.798129 48 H 7.817978 8.910326 8.888743 7.764264 6.488122 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506542 5.411265 6.186150 6.971270 7.045955 33 H 3.029882 3.510039 3.877428 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289871 9.586883 10.019057 9.199671 37 H 8.272326 9.073231 10.446628 11.099612 10.462025 38 H 9.975146 10.539341 11.924626 12.764103 12.310558 39 H 8.075051 8.096459 9.378553 10.519675 10.509928 40 H 5.840162 6.067115 7.410098 8.421888 8.264984 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207649 3.966906 4.283435 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362691 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986969 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829448 8.733363 8.487909 5.171035 5.219397 37 H 9.082582 8.327734 9.187027 5.558401 6.815496 38 H 10.966882 9.048671 10.807328 6.942568 8.936774 39 H 9.374142 7.326272 9.422390 4.961480 8.060638 40 H 7.073690 6.437685 7.516847 2.702925 5.604247 41 H 3.371253 5.057028 4.095697 3.176298 4.531469 42 H 3.392062 7.728198 4.621487 6.934235 6.071577 43 H 2.137780 7.850316 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055816 46 H 4.260039 7.310676 6.159200 2.615240 3.063802 47 H 4.433247 8.530171 6.745738 3.861944 2.517265 48 H 3.079506 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757396 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731762 9.991247 7.242782 5.377121 42 H 11.087190 12.184134 13.834683 11.494199 9.442584 43 H 9.715102 11.114760 13.068670 11.478337 9.188123 44 H 5.965657 7.011475 8.965221 8.253500 6.074770 45 H 4.771475 5.428500 7.244069 6.627505 4.575433 46 H 5.813913 6.860716 8.424548 6.308431 3.967549 47 H 5.432659 7.011767 8.900366 7.515209 5.116878 48 H 6.732061 8.111575 9.907311 8.017848 5.634454 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523812 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925604 6.014276 4.911071 4.845061 48 H 3.563133 5.188301 4.585999 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574273313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030200511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1327 706. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000184 -0.000003040 -0.000001841 2 9 -0.000000490 -0.000001615 -0.000000953 3 9 0.000002151 0.000002610 0.000001269 4 8 0.000000649 0.000000778 0.000000270 5 7 -0.000002198 0.000000778 0.000000741 6 7 -0.000002062 0.000001328 0.000001305 7 7 -0.000002837 0.000002034 0.000001841 8 7 0.000000423 -0.000000891 -0.000000655 9 7 0.000000082 0.000002025 0.000001198 10 6 -0.000002739 0.000002429 0.000001980 11 6 -0.000002335 0.000001196 0.000001192 12 6 -0.000001466 -0.000000470 -0.000000021 13 6 0.000000182 -0.000000131 -0.000000144 14 6 0.000000750 -0.000001323 -0.000000945 15 6 0.000002298 -0.000001100 -0.000001080 16 6 0.000000314 -0.000001652 -0.000001145 17 6 -0.000000409 -0.000002506 -0.000001609 18 6 -0.000000006 -0.000001394 -0.000000792 19 6 0.000000270 0.000001352 0.000001015 20 6 0.000000038 -0.000000665 -0.000000383 21 6 -0.000000708 -0.000001009 -0.000000617 22 6 -0.000000634 -0.000000372 -0.000000118 23 6 -0.000000028 0.000000766 0.000000434 24 6 0.000000797 0.000001110 0.000000506 25 6 0.000000758 0.000000408 0.000000129 26 6 0.000000487 0.000000178 0.000000059 27 6 0.000001257 0.000001236 0.000000528 28 6 0.000001355 0.000001585 0.000000816 29 6 0.000001147 0.000000839 0.000000322 30 6 0.000000507 -0.000000253 -0.000000257 31 6 0.000000064 -0.000000509 -0.000000364 32 1 -0.000003019 0.000003060 0.000002455 33 1 -0.000002314 0.000000690 0.000000849 34 1 0.000000585 0.000000389 0.000000282 35 1 0.000000333 -0.000001983 -0.000001332 36 1 -0.000000652 -0.000003138 -0.000001875 37 1 -0.000001285 -0.000001856 -0.000000961 38 1 -0.000001212 -0.000000653 -0.000000192 39 1 0.000001388 0.000001929 0.000001007 40 1 0.000001328 0.000000714 0.000000208 41 1 0.000001449 0.000001833 0.000000920 42 1 0.000001352 0.000001117 0.000000493 43 1 0.000000139 -0.000000841 -0.000000553 44 1 -0.000001852 -0.000001016 -0.000000372 45 1 -0.000001710 -0.000000594 -0.000000060 46 1 0.000002717 -0.000000444 -0.000000755 47 1 0.000002722 -0.000001956 -0.000001716 48 1 0.000002599 -0.000000973 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000031 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 1.64D-11 DEPred=-5.34D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.53046290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.124977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984565 6.706578 2 9 0 -2.013902 10.796818 2.824168 3 9 0 2.464229 9.475806 0.054690 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082878 11.160504 5.095207 6 7 0 2.109130 10.876174 5.923561 7 7 0 2.699872 12.491267 4.453073 8 7 0 -0.529463 7.361478 6.476718 9 7 0 3.814889 4.263586 11.912350 10 6 0 3.051017 11.701037 5.500376 11 6 0 1.453042 12.115847 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387619 8.322158 4.372804 15 6 0 -1.376692 7.099889 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296842 8.062148 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735885 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089874 6.417076 10.052485 22 6 0 0.857225 5.852491 10.892014 23 6 0 2.034405 5.315555 10.349294 24 6 0 2.251683 5.350556 8.964496 25 6 0 1.294999 5.914453 8.134171 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323248 2.033712 28 6 0 1.350991 9.800108 0.739065 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926073 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024542 11.737386 5.970419 33 1 0 0.791149 12.502625 3.462587 34 1 0 0.849608 7.941600 5.352553 35 1 0 -2.242404 8.956943 4.125576 36 1 0 -2.739524 7.104593 8.979830 37 1 0 -0.985636 6.851695 10.484775 38 1 0 0.697455 5.832042 11.965099 39 1 0 3.163563 4.934051 8.548897 40 1 0 1.454359 5.936674 7.061477 41 1 0 1.972800 8.705787 2.481434 42 1 0 0.544001 10.955182 -0.885119 43 1 0 -1.529214 11.547649 0.425439 44 1 0 -0.975088 11.056991 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498530 6.482906 3.651315 47 1 0 -2.273876 6.495019 3.601592 48 1 0 -1.346506 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893380 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414361 3.857451 5.491189 2.828180 0.000000 6 N 5.918662 5.158675 6.044069 3.047586 1.349151 7 N 7.604247 5.267272 5.338007 4.417415 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352104 9 N 9.344814 12.619547 13.022889 8.918357 10.074959 10 C 7.199029 5.799405 5.911977 3.990908 2.080843 11 C 6.558803 3.964817 5.037616 3.754224 1.344717 12 C 4.052403 3.005696 5.794458 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744837 3.802890 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302492 9.520255 4.940031 5.875119 18 C 2.541726 6.310522 8.754308 4.025743 5.293927 19 C 8.184067 11.505282 12.133924 7.885542 9.078223 20 C 3.979944 7.583907 9.423986 4.683236 5.988822 21 C 4.700435 8.667905 10.762676 5.995793 6.960608 22 C 6.075047 9.888370 11.539431 6.874197 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916708 24 C 6.290301 9.249897 9.820769 5.529119 7.077641 25 C 4.973003 7.936148 8.906647 4.399959 6.066411 26 C 5.254858 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602523 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621761 32 H 7.994056 6.873599 6.522666 4.708325 3.122848 33 H 6.728607 3.344498 4.855368 4.247170 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214653 10.599992 6.001378 6.793487 37 H 4.426878 8.677915 11.294875 6.499513 7.203612 38 H 6.776610 10.749747 12.579998 7.892961 8.702670 39 H 7.115643 9.692816 9.657544 5.724756 7.417947 40 H 4.911213 7.321518 7.914567 3.567137 5.593981 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108299 2.313101 6.128543 3.364952 2.072361 45 H 3.472937 3.844879 6.735543 2.717476 2.046572 46 H 4.221834 4.646542 5.538150 2.604292 5.144472 47 H 3.518559 4.379206 6.626857 3.933373 5.938470 48 H 4.646111 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429588 6.390499 0.000000 9 N 9.083036 11.161488 7.616852 0.000000 10 C 1.321603 1.358164 5.710065 9.849497 0.000000 11 C 2.203381 1.322076 5.622094 11.240248 2.086644 12 C 2.430593 3.595027 3.343744 9.959107 3.466849 13 C 3.268306 4.342522 2.936185 9.932447 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156237 10.327114 6.707391 16 C 4.711101 6.398089 1.304306 8.879926 5.968653 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207996 7.321524 1.376173 6.856095 6.512310 19 C 8.153610 10.291452 6.471178 1.163359 9.006918 20 C 5.575687 7.805402 2.454857 5.389448 6.798420 21 C 6.462755 8.719627 3.724413 4.831542 7.648996 22 C 7.175667 9.430200 4.867729 3.509058 8.251544 23 C 7.107263 9.311237 5.075044 2.592278 8.082072 24 C 6.308729 8.458343 4.238823 3.509268 7.277889 25 C 5.492566 7.666723 2.858268 4.832168 6.595834 26 C 3.956521 4.229980 4.394268 11.252933 4.540603 27 C 4.285074 4.257634 5.156894 11.401960 4.591656 28 C 5.348990 4.780761 6.511810 12.710868 5.401268 29 C 6.049615 5.253055 7.185873 13.809296 6.093116 30 C 5.821915 5.226242 6.663021 13.695084 6.053927 31 C 4.845258 4.734376 5.331328 12.482713 5.328022 32 H 2.100639 2.150680 6.335919 9.550298 1.081672 33 H 3.230915 2.150446 6.104129 12.182909 3.146765 34 H 3.244098 4.993197 1.871397 8.084035 4.359062 35 H 5.084491 6.084800 3.317761 10.924846 6.118858 36 H 6.861127 8.893527 3.349020 7.722133 8.170940 37 H 6.824858 9.042631 4.066017 5.637493 8.040828 38 H 7.996016 10.236478 5.828107 3.490162 9.043063 39 H 6.581265 8.608269 4.881062 3.490926 7.422819 40 H 5.110993 7.163643 2.511486 5.648211 6.181766 41 H 4.071537 4.329649 4.902120 10.586247 4.387264 42 H 6.986701 5.958492 8.262183 14.807140 6.900433 43 H 6.627048 5.915862 7.425732 14.613902 6.837911 44 H 3.262783 3.967371 4.052492 10.891576 4.125059 45 H 2.527676 4.201175 2.745725 9.134521 3.762868 46 H 5.591404 6.853685 2.959011 9.579962 6.576260 47 H 6.617915 7.836975 3.472762 10.541397 7.685212 48 H 6.028813 6.809966 4.157433 11.270748 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162898 4.732659 4.781255 3.914684 4.691806 18 C 6.620007 4.331805 4.226513 3.661932 4.345186 19 C 10.282008 8.883466 8.850534 8.888886 9.227824 20 C 7.321861 5.299508 5.225499 4.916064 5.463555 21 C 8.296076 6.323454 6.462045 6.129622 6.763635 22 C 9.167534 7.399492 7.522731 7.323844 7.871837 23 C 9.170501 7.597959 7.554992 7.514543 7.902718 24 C 8.299211 6.772828 6.532834 6.569519 6.830924 25 C 7.332784 5.582696 5.284215 5.209738 5.523335 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697611 29 C 4.493838 5.048851 4.347037 5.135733 5.138077 30 C 4.199790 4.366736 3.844403 4.425716 4.666135 31 C 3.551190 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365952 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081200 5.685936 5.840072 4.953262 5.697631 37 H 8.535373 6.468683 6.753615 6.299210 7.052410 38 H 9.998891 8.254127 8.482632 8.257794 8.857622 39 H 8.556087 7.242488 6.880339 7.045018 7.164363 40 H 6.799414 5.117503 4.578756 4.582177 4.735832 41 H 3.864723 3.802703 2.723000 3.875161 3.838159 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862888 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225616 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759476 7.928176 7.032815 8.803455 7.107668 33 H 5.676758 7.563823 7.156548 11.194117 8.009239 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510145 8.765871 8.639109 13.541961 9.826087 44 H 3.358993 5.079766 4.953012 9.799768 6.063341 45 H 2.559328 3.872739 3.486409 8.044743 4.415802 46 H 2.756281 4.797673 4.168665 8.517682 5.050024 47 H 2.702897 4.532629 4.420900 9.432833 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949004 7.849219 6.649390 27 C 8.626734 9.520289 9.268235 8.057035 6.988833 28 C 10.013031 10.904580 10.627077 9.395077 8.353984 29 C 10.780083 11.772770 11.621963 10.443730 9.319238 30 C 10.267456 11.363519 11.376711 10.291148 9.073516 31 C 8.911919 10.034643 10.110672 9.076485 7.823902 32 H 7.867489 8.299758 8.023410 7.273178 6.785188 33 H 9.013150 9.971211 10.031271 9.140911 8.092068 34 H 5.029530 5.920310 5.767780 4.661057 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940054 4.261550 5.278872 5.290466 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173961 8.951183 8.567421 7.305166 6.340694 42 H 11.858642 12.838864 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956587 44 H 7.008892 8.164276 8.484997 7.726837 6.498065 45 H 5.334525 6.432030 6.740162 6.042642 4.862035 46 H 6.414539 7.393458 7.255439 6.088988 4.861675 47 H 6.811018 7.960332 8.092213 7.109938 5.798121 48 H 7.817978 8.910325 8.888739 7.764259 6.488117 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506524 5.411236 6.186112 6.971232 7.045926 33 H 3.029894 3.510060 3.877447 3.859463 3.416728 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272315 9.073220 10.446618 11.099602 10.462015 38 H 9.975138 10.539331 11.924617 12.764095 12.310550 39 H 8.075059 8.096467 9.378560 10.519683 10.509935 40 H 5.840172 6.067126 7.410108 8.421897 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908332 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413908 46 H 3.330016 3.685460 4.785995 5.491129 5.257615 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885789 31 32 33 34 35 31 C 0.000000 32 H 6.362671 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986978 4.937442 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829446 8.733380 8.487896 5.171034 5.219397 37 H 9.082572 8.327741 9.187007 5.558392 6.815493 38 H 10.966875 9.048689 10.807320 6.942561 8.936772 39 H 9.374149 7.326336 9.422431 4.961487 8.060639 40 H 7.073698 6.437741 7.516886 2.702938 5.604249 41 H 3.371253 5.057001 4.095723 3.176297 4.531471 42 H 3.392062 7.728157 4.621494 6.934235 6.071580 43 H 2.137780 7.850287 3.939585 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055821 46 H 4.260039 7.310676 6.159213 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079506 7.764833 5.621640 3.716988 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185290 8.731751 9.991237 7.242791 5.377134 42 H 11.087190 12.184124 13.834674 11.494206 9.442593 43 H 9.715101 11.114751 13.068663 11.478344 9.188131 44 H 5.965645 7.011454 8.965207 8.253512 6.074784 45 H 4.771471 5.428482 7.244057 6.627519 4.575451 46 H 5.813916 6.860718 8.424548 6.308422 3.967537 47 H 5.432665 7.011775 8.900370 7.515197 5.116864 48 H 6.732064 8.111576 9.907311 8.017841 5.634446 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455026 6.092635 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.586000 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574625115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030552068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2770 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2769 367. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000231 -0.000002999 -0.000001916 2 9 -0.000000524 -0.000001594 -0.000000907 3 9 0.000002067 0.000002611 0.000001315 4 8 0.000000609 0.000000725 0.000000455 5 7 -0.000001913 0.000000695 0.000000742 6 7 -0.000002350 0.000001527 0.000001393 7 7 -0.000002939 0.000002275 0.000001821 8 7 0.000000483 -0.000000889 -0.000000613 9 7 0.000000190 0.000001976 0.000001300 10 6 -0.000002716 0.000002132 0.000001954 11 6 -0.000002380 0.000001098 0.000001071 12 6 -0.000001411 -0.000000282 0.000000059 13 6 0.000000085 -0.000000214 -0.000000110 14 6 0.000000770 -0.000001281 -0.000000978 15 6 0.000002297 -0.000001212 -0.000001190 16 6 0.000000372 -0.000001579 -0.000001071 17 6 -0.000000310 -0.000002575 -0.000001513 18 6 0.000000027 -0.000001374 -0.000000932 19 6 -0.000000078 0.000001521 0.000000725 20 6 0.000000025 -0.000000661 -0.000000479 21 6 -0.000000655 -0.000001087 -0.000000465 22 6 -0.000000659 -0.000000370 -0.000000121 23 6 0.000000184 0.000000683 0.000000454 24 6 0.000000811 0.000001109 0.000000657 25 6 0.000000795 0.000000428 0.000000152 26 6 0.000000515 0.000000162 -0.000000016 27 6 0.000001100 0.000001255 0.000000633 28 6 0.000001559 0.000001551 0.000000661 29 6 0.000001095 0.000000835 0.000000362 30 6 0.000000399 -0.000000222 -0.000000213 31 6 0.000000232 -0.000000588 -0.000000389 32 1 -0.000002987 0.000003065 0.000002490 33 1 -0.000002269 0.000000657 0.000000852 34 1 0.000000517 0.000000516 0.000000109 35 1 0.000000373 -0.000002001 -0.000001322 36 1 -0.000000737 -0.000003133 -0.000001868 37 1 -0.000001310 -0.000001884 -0.000000959 38 1 -0.000001241 -0.000000666 -0.000000225 39 1 0.000001377 0.000001974 0.000000987 40 1 0.000001345 0.000000720 0.000000228 41 1 0.000001456 0.000001834 0.000000906 42 1 0.000001367 0.000001119 0.000000458 43 1 0.000000158 -0.000000834 -0.000000562 44 1 -0.000001824 -0.000001032 -0.000000293 45 1 -0.000001708 -0.000000659 -0.000000128 46 1 0.000002707 -0.000000436 -0.000000749 47 1 0.000002732 -0.000001927 -0.000001702 48 1 0.000002594 -0.000000976 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000037 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.91D-11 DEPred=-5.12D-12 R=-3.73D+00 Trust test=-3.73D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.82124943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.884714D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475790 0.054675 4 8 0 1.049263 8.394193 4.507853 5 7 0 1.082886 11.160498 5.095212 6 7 0 2.109123 10.876172 5.923586 7 7 0 2.699900 12.491242 4.453087 8 7 0 -0.529462 7.361485 6.476718 9 7 0 3.814895 4.263602 11.912353 10 6 0 3.051022 11.701021 5.500405 11 6 0 1.453071 12.115827 4.224251 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387621 8.322163 4.372803 15 6 0 -1.376698 7.099895 3.447590 16 6 0 -1.519711 7.874382 5.800286 17 6 0 -2.201391 7.296834 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735899 11.210894 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089885 6.417056 10.052482 22 6 0 0.857215 5.852474 10.892011 23 6 0 2.034409 5.315565 10.349295 24 6 0 2.251699 5.350590 8.964499 25 6 0 1.295014 5.914483 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024541 11.737368 5.970463 33 1 0 0.791193 12.502600 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104581 8.979824 37 1 0 -0.985659 6.851653 10.484770 38 1 0 0.697436 5.832006 11.965094 39 1 0 3.163590 4.934106 8.548902 40 1 0 1.454385 5.936721 7.061482 41 1 0 1.972790 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975081 11.057001 4.874436 45 1 0 -0.276062 10.079115 6.177952 46 1 0 -0.498535 6.482910 3.651312 47 1 0 -2.273881 6.495026 3.601593 48 1 0 -1.346514 7.412872 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414367 3.857457 5.491203 2.828173 0.000000 6 N 5.918656 5.158682 6.044110 3.047592 1.349151 7 N 7.604253 5.267289 5.338026 4.417398 2.190419 8 N 2.553787 5.229362 7.394253 2.726772 4.352094 9 N 9.344814 12.619546 13.022894 8.918359 10.074942 10 C 7.199026 5.799418 5.912019 3.990903 2.080843 11 C 6.558816 3.964831 5.037615 3.754204 1.344717 12 C 4.052412 3.005694 5.794463 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744831 3.802893 5.648834 2.946974 5.025208 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302496 9.520254 4.940033 5.875122 18 C 2.541726 6.310524 8.754308 4.025745 5.293921 19 C 8.184067 11.505281 12.133929 7.885543 9.078206 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667913 10.762685 5.995802 6.960615 22 C 6.075046 9.888376 11.539441 6.874206 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916693 24 C 6.290302 9.249891 9.820764 5.529112 7.077608 25 C 4.973004 7.936141 8.906639 4.399950 6.066379 26 C 5.254860 2.375945 3.627894 2.357730 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571505 29 C 7.848565 3.620325 2.355970 4.946637 5.045413 30 C 6.926738 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684589 3.621771 32 H 7.994047 6.873613 6.522723 4.708325 3.122847 33 H 6.728628 3.344513 4.855339 4.247143 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237578 35 H 2.859032 2.265176 6.244492 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793491 37 H 4.426876 8.677929 11.294891 6.499529 7.203635 38 H 6.776609 10.749757 12.580013 7.892974 8.702682 39 H 7.115645 9.692805 9.657532 5.724742 7.417902 40 H 4.911216 7.321506 7.914550 3.567116 5.593932 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887386 4.508521 2.599822 5.991508 6.008081 43 H 7.368714 2.559799 4.514153 5.767061 5.364678 44 H 4.108316 2.313098 6.128544 3.364951 2.072362 45 H 3.472942 3.844872 6.735549 2.717477 2.046571 46 H 4.221829 4.646545 5.538139 2.604293 5.144469 47 H 3.518549 4.379209 6.626847 3.933374 5.938469 48 H 4.646106 3.475040 4.927576 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429571 6.390482 0.000000 9 N 9.083009 11.161447 7.616853 0.000000 10 C 1.321603 1.358164 5.710046 9.849456 0.000000 11 C 2.203381 1.322076 5.622082 11.240220 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342520 2.936185 9.932448 4.233660 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704540 6.833469 3.156240 10.327120 6.707393 16 C 4.711091 6.398082 1.304307 8.879927 5.968643 17 C 5.997134 8.001863 2.305017 7.760174 7.317596 18 C 5.207979 7.321511 1.376174 6.856096 6.512291 19 C 8.153584 10.291414 6.471179 1.163359 9.006878 20 C 5.575666 7.805380 2.454857 5.389448 6.798393 21 C 6.462750 8.719625 3.724415 4.831541 7.648986 22 C 7.175658 9.430189 4.867731 3.509057 8.251528 23 C 7.107238 9.311202 5.075045 2.592278 8.082035 24 C 6.308687 8.458288 4.238822 3.509268 7.277832 25 C 5.492524 7.666672 2.858267 4.832168 6.595781 26 C 3.956541 4.229989 4.394268 11.252934 4.540621 27 C 4.285106 4.257644 5.156893 11.401964 4.591685 28 C 5.349026 4.780782 6.511809 12.710872 5.401306 29 C 6.049648 5.253083 7.185871 13.809299 6.093154 30 C 5.821939 5.226269 6.663021 13.695086 6.053957 31 C 4.845276 4.734394 5.331328 12.482713 5.328044 32 H 2.100639 2.150681 6.335896 9.550245 1.081672 33 H 3.230915 2.150446 6.104119 12.182885 3.146765 34 H 3.244094 4.993176 1.871395 8.084037 4.359048 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861116 8.893528 3.349020 7.722134 8.170930 37 H 6.824868 9.042649 4.066021 5.637492 8.040837 38 H 7.996017 10.236480 5.828109 3.490161 9.043059 39 H 6.581211 8.608194 4.881061 3.490927 7.422745 40 H 5.110936 7.163573 2.511484 5.648211 6.181697 41 H 4.071569 4.329651 4.902118 10.586252 4.387290 42 H 6.986736 5.958524 8.262182 14.807143 6.900474 43 H 6.627070 5.915892 7.425732 14.613903 6.837941 44 H 3.262780 3.967375 4.052496 10.891576 4.125059 45 H 2.527668 4.201174 2.745721 9.134521 3.762863 46 H 5.591409 6.853676 2.959015 9.579969 6.576259 47 H 6.617916 7.836973 3.472764 10.541403 7.685211 48 H 6.028824 6.809968 4.157435 11.270754 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162904 4.732668 4.781258 3.914684 4.691802 18 C 6.620001 4.331808 4.226515 3.661933 4.345186 19 C 10.281982 8.883464 8.850535 8.888887 9.227829 20 C 7.321848 5.299509 5.225501 4.916065 5.463557 21 C 8.296082 6.323469 6.462055 6.129625 6.763635 22 C 9.167533 7.399503 7.522739 7.323847 7.871838 23 C 9.170479 7.597957 7.554993 7.514544 7.902722 24 C 8.299168 6.772814 6.532828 6.569519 6.830931 25 C 7.332745 5.582681 5.284207 5.209737 5.523343 26 C 3.187050 2.502835 1.520207 2.534757 3.001355 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185643 4.691623 3.804264 4.784176 4.697604 29 C 4.493848 5.048854 4.347037 5.135730 5.138071 30 C 4.199804 4.366738 3.844403 4.425715 4.666132 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157499 6.596032 7.552776 33 H 1.080664 2.847510 3.526871 4.801229 5.821443 34 H 4.365931 2.663780 1.921353 2.471824 3.048570 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685946 5.840075 4.953261 5.697626 37 H 8.535398 6.468709 6.753632 6.299215 7.052407 38 H 9.998902 8.254145 8.482644 8.257798 8.857621 39 H 8.556027 7.242465 6.880326 7.045017 7.164373 40 H 6.799356 5.117476 4.578739 4.582175 4.735844 41 H 3.864710 3.802707 2.723001 3.875157 3.838152 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862907 5.049458 4.694525 5.099561 5.379518 44 H 2.727595 1.090503 2.193518 2.810900 4.225621 45 H 3.309840 1.091113 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172246 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032147 2.500742 3.716784 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692784 29 C 6.577139 8.977075 8.523888 12.808933 9.494790 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514052 6.830261 6.574604 11.406288 7.713078 32 H 6.759464 7.928158 7.032790 8.803405 7.107634 33 H 5.676759 7.563837 7.156548 11.194095 8.009231 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839397 42 H 7.644925 10.048592 9.603846 13.824030 10.567394 43 H 6.510146 8.765873 8.639110 13.541962 9.826088 44 H 3.359001 5.079781 4.953021 9.799769 6.063346 45 H 2.559325 3.872745 3.486411 8.044743 4.415804 46 H 2.756281 4.797669 4.168665 8.517689 5.050027 47 H 2.702896 4.532622 4.420898 9.432837 5.596718 48 H 3.435155 5.726815 5.396808 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849213 6.649383 27 C 8.626744 9.520298 9.268238 8.057029 6.988825 28 C 10.013041 10.904589 10.627080 9.395071 8.353976 29 C 10.780092 11.772779 11.621965 10.443724 9.319231 30 C 10.267465 11.363527 11.376713 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823896 32 H 7.867471 8.299733 8.023363 7.273112 6.785127 33 H 9.013162 9.971215 10.031253 9.140873 8.092033 34 H 5.029538 5.920318 5.767782 4.661052 3.470597 35 H 6.797985 8.064120 8.383644 7.524491 6.151324 36 H 2.940051 4.261549 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951193 8.567424 7.305160 6.340686 42 H 11.858651 12.838873 12.658546 11.460489 10.359556 43 H 11.003394 12.152336 12.248318 11.207788 9.956581 44 H 7.008911 8.164290 8.484999 7.726828 6.498055 45 H 5.334540 6.432042 6.740162 6.042630 4.862021 46 H 6.414539 7.393459 7.255445 6.088999 4.861685 47 H 6.811012 7.960329 8.092217 7.109949 5.798132 48 H 7.817978 8.910326 8.888744 7.764266 6.488124 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411273 6.186160 6.971279 7.045962 33 H 3.029878 3.510032 3.877422 3.859451 3.416729 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272331 9.073236 10.446634 11.099617 10.462030 38 H 9.975151 10.539345 11.924631 12.764108 12.310562 39 H 8.075047 8.096455 9.378548 10.519671 10.509924 40 H 5.840156 6.067109 7.410092 8.421883 8.264979 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960763 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785988 5.491123 5.257612 47 H 4.009169 4.748928 5.679546 6.002375 5.433432 48 H 2.665079 3.207647 3.966903 4.283433 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362696 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986967 4.937419 0.000000 35 H 2.822265 7.099926 4.713166 3.478063 0.000000 36 H 7.829449 8.733362 8.487914 5.171036 5.219397 37 H 9.082587 8.327742 9.187040 5.558406 6.815498 38 H 10.966887 9.048675 10.807336 6.942572 8.936775 39 H 9.374138 7.326252 9.422375 4.961476 8.060637 40 H 7.073685 6.437666 7.516832 2.702918 5.604246 41 H 3.371253 5.057036 4.095689 3.176298 4.531468 42 H 3.392062 7.728209 4.621484 6.934235 6.071577 43 H 2.137780 7.850322 3.939595 6.552772 4.572899 44 H 2.797608 5.163370 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552913 3.055815 46 H 4.260038 7.310678 6.159195 2.615241 3.063802 47 H 4.433247 8.530171 6.745736 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991252 7.242778 5.377115 42 H 11.087190 12.184140 13.834688 11.494195 9.442579 43 H 9.715103 11.114766 13.068675 11.478334 9.188119 44 H 5.965661 7.011485 8.965228 8.253493 6.074763 45 H 4.771478 5.428510 7.244076 6.627498 4.575424 46 H 5.813911 6.860715 8.424547 6.308435 3.967553 47 H 5.432655 7.011763 8.900363 7.515214 5.116884 48 H 6.732059 8.111574 9.907311 8.017850 5.634456 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067819 1.773145 0.000000 46 H 3.523809 6.455019 6.092634 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911072 4.845060 48 H 3.563131 5.188299 4.585998 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573462849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029390123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000015 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1295 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1394 610. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000213 -0.000003034 -0.000001858 2 9 -0.000000460 -0.000001626 -0.000000971 3 9 0.000002179 0.000002605 0.000001246 4 8 0.000000631 0.000000790 0.000000240 5 7 -0.000002196 0.000000761 0.000000778 6 7 -0.000002077 0.000001366 0.000001186 7 7 -0.000002748 0.000002081 0.000001757 8 7 0.000000337 -0.000000864 -0.000000656 9 7 0.000000085 0.000002021 0.000001200 10 6 -0.000002774 0.000002377 0.000002104 11 6 -0.000002414 0.000001128 0.000001282 12 6 -0.000001441 -0.000000479 -0.000000029 13 6 0.000000211 -0.000000080 -0.000000171 14 6 0.000000730 -0.000001329 -0.000000925 15 6 0.000002305 -0.000001075 -0.000001056 16 6 0.000000385 -0.000001707 -0.000001111 17 6 -0.000000433 -0.000002499 -0.000001607 18 6 0.000000061 -0.000001395 -0.000000865 19 6 0.000000236 0.000001379 0.000000983 20 6 0.000000038 -0.000000667 -0.000000364 21 6 -0.000000729 -0.000000994 -0.000000632 22 6 -0.000000567 -0.000000406 -0.000000130 23 6 -0.000000021 0.000000757 0.000000475 24 6 0.000000779 0.000001117 0.000000525 25 6 0.000000774 0.000000394 0.000000117 26 6 0.000000469 0.000000186 0.000000063 27 6 0.000001247 0.000001238 0.000000544 28 6 0.000001343 0.000001569 0.000000861 29 6 0.000001141 0.000000857 0.000000290 30 6 0.000000504 -0.000000254 -0.000000243 31 6 0.000000058 -0.000000523 -0.000000322 32 1 -0.000002997 0.000003078 0.000002447 33 1 -0.000002321 0.000000706 0.000000826 34 1 0.000000611 0.000000360 0.000000313 35 1 0.000000330 -0.000001985 -0.000001337 36 1 -0.000000648 -0.000003146 -0.000001850 37 1 -0.000001294 -0.000001851 -0.000000965 38 1 -0.000001222 -0.000000651 -0.000000194 39 1 0.000001382 0.000001935 0.000001006 40 1 0.000001319 0.000000723 0.000000213 41 1 0.000001448 0.000001834 0.000000916 42 1 0.000001353 0.000001118 0.000000490 43 1 0.000000136 -0.000000840 -0.000000555 44 1 -0.000001855 -0.000001019 -0.000000386 45 1 -0.000001710 -0.000000570 -0.000000075 46 1 0.000002711 -0.000000444 -0.000000760 47 1 0.000002719 -0.000001968 -0.000001722 48 1 0.000002599 -0.000000977 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000033 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -4.09D-11 DEPred=-9.88D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.76692250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 -0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A59 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10987 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D11 3.13983 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.481720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706577 2 9 0 -2.013901 10.796820 2.824169 3 9 0 2.464225 9.475801 0.054687 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082880 11.160502 5.095208 6 7 0 2.109129 10.876173 5.923566 7 7 0 2.699880 12.491260 4.453076 8 7 0 -0.529463 7.361480 6.476718 9 7 0 3.814891 4.263591 11.912351 10 6 0 3.051019 11.701032 5.500382 11 6 0 1.453049 12.115842 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376695 7.099891 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296838 8.062146 18 6 0 -0.888186 7.035689 7.764751 19 6 0 3.015957 4.735890 11.210893 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089878 6.417069 10.052484 22 6 0 0.857221 5.852485 10.892013 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251688 5.350567 8.964497 25 6 0 1.295004 5.914463 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323247 2.033710 28 6 0 1.350988 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748826 10.926074 0.851648 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024543 11.737380 5.970428 33 1 0 0.791160 12.502619 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956946 4.125578 36 1 0 -2.739526 7.104588 8.979828 37 1 0 -0.985644 6.851681 10.484774 38 1 0 0.697449 5.832030 11.965097 39 1 0 3.163572 4.934069 8.548899 40 1 0 1.454367 5.936689 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543998 10.955180 -0.885121 43 1 0 -1.529215 11.547650 0.425439 44 1 0 -0.975086 11.056994 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498532 6.482908 3.651314 47 1 0 -2.273878 6.495022 3.601593 48 1 0 -1.346510 7.412869 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414364 3.857452 5.491192 2.828179 0.000000 6 N 5.918663 5.158677 6.044079 3.047587 1.349151 7 N 7.604250 5.267276 5.338010 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352102 9 N 9.344814 12.619547 13.022889 8.918357 10.074954 10 C 7.199030 5.799408 5.911986 3.990906 2.080843 11 C 6.558808 3.964820 5.037615 3.754219 1.344717 12 C 4.052407 3.005696 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744835 3.802890 5.648842 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302494 9.520255 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133924 7.885542 9.078218 20 C 3.979944 7.583908 9.423986 4.683236 5.988820 21 C 4.700435 8.667908 10.762678 5.995795 6.960611 22 C 6.075047 9.888372 11.539434 6.874200 7.863137 23 C 6.759568 10.151874 11.111765 6.676144 7.916704 24 C 6.290301 9.249895 9.820767 5.529116 7.077631 25 C 4.973003 7.936145 8.906644 4.399956 6.066402 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602523 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045401 30 C 6.926738 2.346904 3.614158 4.797021 4.627948 31 C 5.594078 1.355625 4.073139 3.684588 3.621763 32 H 7.994055 6.873602 6.522678 4.708324 3.122848 33 H 6.728614 3.344501 4.855361 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237587 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001379 6.793490 37 H 4.426877 8.677920 11.294880 6.499518 7.203621 38 H 6.776610 10.749750 12.580002 7.892965 8.702675 39 H 7.115644 9.692812 9.657539 5.724751 7.417933 40 H 4.911214 7.321514 7.914560 3.567130 5.593966 41 H 6.561618 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008068 43 H 7.368713 2.559799 4.514153 5.767060 5.364668 44 H 4.108305 2.313100 6.128543 3.364951 2.072361 45 H 3.472940 3.844877 6.735544 2.717476 2.046572 46 H 4.221832 4.646542 5.538147 2.604292 5.144472 47 H 3.518555 4.379206 6.626855 3.933374 5.938470 48 H 4.646109 3.475036 4.927585 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390495 0.000000 9 N 9.083028 11.161477 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849486 0.000000 11 C 2.203381 1.322076 5.622091 11.240240 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156238 10.327116 6.707391 16 C 4.711099 6.398087 1.304306 8.879927 5.968651 17 C 5.997144 8.001866 2.305017 7.760174 7.317606 18 C 5.207992 7.321521 1.376173 6.856095 6.512307 19 C 8.153603 10.291442 6.471178 1.163359 9.006907 20 C 5.575682 7.805397 2.454857 5.389448 6.798414 21 C 6.462755 8.719629 3.724413 4.831542 7.648996 22 C 7.175666 9.430199 4.867730 3.509057 8.251542 23 C 7.107257 9.311228 5.075044 2.592278 8.082063 24 C 6.308717 8.458327 4.238823 3.509268 7.277873 25 C 5.492554 7.666708 2.858268 4.832167 6.595819 26 C 3.956525 4.229982 4.394268 11.252932 4.540607 27 C 4.285081 4.257636 5.156893 11.401960 4.591662 28 C 5.348998 4.780765 6.511810 12.710868 5.401277 29 C 6.049623 5.253061 7.185872 13.809296 6.093125 30 C 5.821920 5.226248 6.663021 13.695084 6.053934 31 C 4.845262 4.734380 5.331328 12.482712 5.328027 32 H 2.100639 2.150680 6.335913 9.550284 1.081672 33 H 3.230915 2.150446 6.104126 12.182902 3.146765 34 H 3.244097 4.993192 1.871396 8.084035 4.359058 35 H 5.084491 6.084801 3.317761 10.924846 6.118859 36 H 6.861126 8.893529 3.349020 7.722133 8.170940 37 H 6.824864 9.042639 4.066019 5.637492 8.040834 38 H 7.996019 10.236481 5.828108 3.490162 9.043065 39 H 6.581248 8.608247 4.881062 3.490926 7.422797 40 H 5.110975 7.163622 2.511485 5.648211 6.181745 41 H 4.071544 4.329649 4.902119 10.586247 4.387270 42 H 6.986709 5.958499 8.262183 14.807140 6.900442 43 H 6.627053 5.915869 7.425732 14.613902 6.837918 44 H 3.262783 3.967372 4.052493 10.891576 4.125059 45 H 2.527675 4.201175 2.745724 9.134521 3.762867 46 H 5.591405 6.853682 2.959012 9.579965 6.576259 47 H 6.617916 7.836975 3.472763 10.541399 7.685212 48 H 6.028815 6.809966 4.157434 11.270750 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162901 4.732663 4.781256 3.914684 4.691805 18 C 6.620006 4.331807 4.226513 3.661933 4.345186 19 C 10.282001 8.883465 8.850534 8.888886 9.227826 20 C 7.321858 5.299508 5.225499 4.916064 5.463556 21 C 8.296079 6.323459 6.462048 6.129623 6.763635 22 C 9.167535 7.399496 7.522734 7.323845 7.871838 23 C 9.170495 7.597958 7.554992 7.514543 7.902719 24 C 8.299198 6.772823 6.532832 6.569519 6.830926 25 C 7.332773 5.582691 5.284212 5.209738 5.523338 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688099 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493840 5.048851 4.347037 5.135733 5.138075 30 C 4.199793 4.366736 3.844403 4.425716 4.666134 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365947 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081204 5.685940 5.840073 4.953262 5.697629 37 H 8.535382 6.468692 6.753621 6.299212 7.052409 38 H 9.998895 8.254133 8.482636 8.257795 8.857622 39 H 8.556069 7.242480 6.880334 7.045018 7.164367 40 H 6.799396 5.117494 4.578750 4.582176 4.735836 41 H 3.864719 3.802703 2.723000 3.875160 3.838158 42 H 5.317819 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830259 6.574603 11.406287 7.713077 32 H 6.759474 7.928174 7.032809 8.803442 7.107660 33 H 5.676759 7.563828 7.156548 11.194111 8.009237 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079771 4.953015 9.799768 6.063343 45 H 2.559328 3.872742 3.486411 8.044743 4.415803 46 H 2.756281 4.797671 4.168665 8.517685 5.050025 47 H 2.702897 4.532627 4.420900 9.432834 5.596718 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949004 7.849217 6.649387 27 C 8.626737 9.520291 9.268235 8.057032 6.988830 28 C 10.013034 10.904582 10.627078 9.395074 8.353981 29 C 10.780085 11.772773 11.621963 10.443727 9.319235 30 C 10.267459 11.363522 11.376711 10.291146 9.073513 31 C 8.911922 10.034645 10.110672 9.076483 7.823900 32 H 7.867487 8.299754 8.023398 7.273159 6.785170 33 H 9.013154 9.971213 10.031266 9.140900 8.092058 34 H 5.029532 5.920312 5.767780 4.661055 3.470602 35 H 6.797983 8.064119 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173964 8.951185 8.567421 7.305163 6.340691 42 H 11.858645 12.838867 12.658544 11.460492 10.359560 43 H 11.003388 12.152331 12.248317 11.207791 9.956584 44 H 7.008898 8.164280 8.484998 7.726834 6.498061 45 H 5.334530 6.432034 6.740162 6.042638 4.862030 46 H 6.414539 7.393459 7.255441 6.088992 4.861679 47 H 6.811016 7.960331 8.092214 7.109942 5.798124 48 H 7.817978 8.910325 8.888741 7.764262 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506529 5.411244 6.186123 6.971243 7.045934 33 H 3.029891 3.510054 3.877441 3.859460 3.416728 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272320 9.073225 10.446623 11.099607 10.462020 38 H 9.975142 10.539335 11.924621 12.764098 12.310554 39 H 8.075054 8.096463 9.378556 10.519678 10.509931 40 H 5.840166 6.067120 7.410102 8.421892 8.264988 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785993 5.491127 5.257613 47 H 4.009170 4.748933 5.679552 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986975 4.937437 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733378 8.487902 5.171035 5.219397 37 H 9.082577 8.327745 9.187018 5.558396 6.815494 38 H 10.966879 9.048689 10.807326 6.942564 8.936773 39 H 9.374145 7.326310 9.422415 4.961483 8.060638 40 H 7.073694 6.437718 7.516870 2.702931 5.604248 41 H 3.371253 5.057008 4.095715 3.176297 4.531471 42 H 3.392062 7.728168 4.621492 6.934235 6.071579 43 H 2.137780 7.850295 3.939587 6.552773 4.572899 44 H 2.797609 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055819 46 H 4.260038 7.310676 6.159208 2.615240 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731756 9.991241 7.242786 5.377127 42 H 11.087191 12.184129 13.834678 11.494202 9.442588 43 H 9.715102 11.114756 13.068667 11.478340 9.188127 44 H 5.965651 7.011464 8.965214 8.253506 6.074777 45 H 4.771474 5.428491 7.244063 6.627512 4.575442 46 H 5.813915 6.860717 8.424548 6.308426 3.967543 47 H 5.432662 7.011771 8.900368 7.515203 5.116870 48 H 6.732062 8.111575 9.907311 8.017844 5.634450 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067820 1.773146 0.000000 46 H 3.523815 6.455023 6.092634 4.758718 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845063 48 H 3.563137 5.188304 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574409240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030336264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000012 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000252 -0.000002994 -0.000001916 2 9 -0.000000525 -0.000001596 -0.000000913 3 9 0.000002072 0.000002614 0.000001312 4 8 0.000000587 0.000000719 0.000000450 5 7 -0.000001875 0.000000583 0.000000866 6 7 -0.000002445 0.000001566 0.000001281 7 7 -0.000002793 0.000002294 0.000001892 8 7 0.000000439 -0.000000885 -0.000000599 9 7 0.000000136 0.000002008 0.000001253 10 6 -0.000002711 0.000002162 0.000001916 11 6 -0.000002461 0.000001063 0.000001090 12 6 -0.000001384 -0.000000244 0.000000070 13 6 0.000000107 -0.000000203 -0.000000117 14 6 0.000000753 -0.000001295 -0.000000979 15 6 0.000002303 -0.000001199 -0.000001186 16 6 0.000000440 -0.000001594 -0.000001056 17 6 -0.000000324 -0.000002576 -0.000001481 18 6 0.000000061 -0.000001363 -0.000000995 19 6 0.000000176 0.000001373 0.000000946 20 6 0.000000022 -0.000000672 -0.000000446 21 6 -0.000000687 -0.000001058 -0.000000520 22 6 -0.000000793 -0.000000309 -0.000000072 23 6 0.000000108 0.000000724 0.000000386 24 6 0.000000824 0.000001121 0.000000494 25 6 0.000000751 0.000000446 0.000000133 26 6 0.000000508 0.000000163 -0.000000018 27 6 0.000001088 0.000001259 0.000000641 28 6 0.000001577 0.000001537 0.000000673 29 6 0.000001078 0.000000850 0.000000356 30 6 0.000000392 -0.000000223 -0.000000203 31 6 0.000000245 -0.000000600 -0.000000389 32 1 -0.000003000 0.000003065 0.000002479 33 1 -0.000002297 0.000000681 0.000000812 34 1 0.000000523 0.000000513 0.000000108 35 1 0.000000369 -0.000002002 -0.000001326 36 1 -0.000000729 -0.000003135 -0.000001871 37 1 -0.000001290 -0.000001885 -0.000000960 38 1 -0.000001226 -0.000000671 -0.000000189 39 1 0.000001402 0.000001952 0.000000997 40 1 0.000001344 0.000000716 0.000000242 41 1 0.000001459 0.000001835 0.000000903 42 1 0.000001369 0.000001120 0.000000454 43 1 0.000000159 -0.000000835 -0.000000564 44 1 -0.000001821 -0.000001039 -0.000000296 45 1 -0.000001713 -0.000000647 -0.000000136 46 1 0.000002707 -0.000000437 -0.000000751 47 1 0.000002732 -0.000001928 -0.000001704 48 1 0.000002595 -0.000000977 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000032 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 3.77D-11 DEPred=-5.48D-12 R=-6.89D+00 Trust test=-6.89D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.70901525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -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 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.626837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464211 9.475790 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095213 6 7 0 2.109123 10.876169 5.923587 7 7 0 2.699902 12.491239 4.453089 8 7 0 -0.529462 7.361486 6.476717 9 7 0 3.814896 4.263605 11.912353 10 6 0 3.051023 11.701018 5.500407 11 6 0 1.453073 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144750 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376699 7.099895 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417055 10.052481 22 6 0 0.857215 5.852474 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251700 5.350592 8.964499 25 6 0 1.295015 5.914485 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024541 11.737364 5.970465 33 1 0 0.791195 12.502599 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104578 8.979823 37 1 0 -0.985660 6.851651 10.484769 38 1 0 0.697435 5.832006 11.965094 39 1 0 3.163592 4.934109 8.548903 40 1 0 1.454386 5.936723 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975081 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498536 6.482911 3.651311 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414368 3.857458 5.491203 2.828172 0.000000 6 N 5.918656 5.158683 6.044111 3.047592 1.349151 7 N 7.604254 5.267291 5.338026 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022893 8.918359 10.074939 10 C 7.199026 5.799419 5.912020 3.990902 2.080843 11 C 6.558817 3.964833 5.037615 3.754203 1.344717 12 C 4.052413 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940033 5.875122 18 C 2.541727 6.310524 8.754308 4.025745 5.293920 19 C 8.184068 11.505281 12.133928 7.885543 9.078203 20 C 3.979944 7.583908 9.423987 4.683237 5.988810 21 C 4.700435 8.667913 10.762685 5.995802 6.960614 22 C 6.075046 9.888376 11.539441 6.874206 7.863136 23 C 6.759568 10.151874 11.111768 6.676145 7.916690 24 C 6.290302 9.249890 9.820763 5.529111 7.077605 25 C 4.973005 7.936141 8.906638 4.399949 6.066376 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627960 31 C 5.594080 1.355625 4.073139 3.684588 3.621772 32 H 7.994047 6.873614 6.522724 4.708324 3.122847 33 H 6.728630 3.344515 4.855338 4.247142 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001380 6.793492 37 H 4.426876 8.677930 11.294891 6.499529 7.203635 38 H 6.776609 10.749757 12.580013 7.892974 8.702681 39 H 7.115645 9.692804 9.657531 5.724741 7.417898 40 H 4.911216 7.321505 7.914548 3.567115 5.593929 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368714 2.559799 4.514153 5.767061 5.364680 44 H 4.108319 2.313098 6.128543 3.364951 2.072362 45 H 3.472942 3.844872 6.735549 2.717478 2.046571 46 H 4.221828 4.646544 5.538139 2.604293 5.144469 47 H 3.518548 4.379209 6.626847 3.933374 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390480 0.000000 9 N 9.083005 11.161442 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849450 0.000000 11 C 2.203381 1.322076 5.622081 11.240217 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342519 2.936185 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711090 6.398082 1.304306 8.879927 5.968642 17 C 5.997133 8.001863 2.305017 7.760174 7.317595 18 C 5.207977 7.321509 1.376173 6.856096 6.512289 19 C 8.153580 10.291409 6.471179 1.163359 9.006873 20 C 5.575663 7.805377 2.454857 5.389449 6.798390 21 C 6.462747 8.719623 3.724415 4.831541 7.648984 22 C 7.175655 9.430187 4.867731 3.509057 8.251525 23 C 7.107234 9.311198 5.075045 2.592278 8.082030 24 C 6.308683 8.458283 4.238822 3.509268 7.277827 25 C 5.492520 7.666667 2.858267 4.832168 6.595776 26 C 3.956541 4.229989 4.394267 11.252934 4.540622 27 C 4.285106 4.257644 5.156892 11.401963 4.591685 28 C 5.349027 4.780782 6.511809 12.710872 5.401307 29 C 6.049649 5.253085 7.185871 13.809298 6.093156 30 C 5.821940 5.226271 6.663021 13.695086 6.053959 31 C 4.845277 4.734396 5.331328 12.482713 5.328045 32 H 2.100639 2.150681 6.335894 9.550239 1.081672 33 H 3.230915 2.150446 6.104119 12.182882 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359046 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861115 8.893528 3.349020 7.722134 8.170929 37 H 6.824867 9.042648 4.066021 5.637492 8.040835 38 H 7.996014 10.236478 5.828110 3.490161 9.043056 39 H 6.581205 8.608188 4.881061 3.490927 7.422739 40 H 5.110931 7.163568 2.511484 5.648211 6.181691 41 H 4.071569 4.329650 4.902118 10.586251 4.387289 42 H 6.986737 5.958526 8.262182 14.807143 6.900476 43 H 6.627071 5.915895 7.425731 14.613903 6.837943 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591408 6.853675 2.959015 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781258 3.914684 4.691802 18 C 6.620000 4.331809 4.226515 3.661933 4.345186 19 C 10.281979 8.883464 8.850535 8.888888 9.227830 20 C 7.321846 5.299509 5.225500 4.916065 5.463557 21 C 8.296081 6.323469 6.462055 6.129625 6.763635 22 C 9.167531 7.399503 7.522739 7.323847 7.871839 23 C 9.170476 7.597957 7.554992 7.514545 7.902723 24 C 8.299165 6.772813 6.532827 6.569519 6.830933 25 C 7.332741 5.582680 5.284206 5.209738 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493849 5.048854 4.347037 5.135730 5.138071 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821443 34 H 4.365930 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685947 5.840076 4.953261 5.697625 37 H 8.535398 6.468710 6.753632 6.299215 7.052406 38 H 9.998900 8.254145 8.482644 8.257798 8.857621 39 H 8.556023 7.242463 6.880326 7.045017 7.164375 40 H 6.799352 5.117474 4.578738 4.582175 4.735845 41 H 3.864709 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109390 43 H 4.862909 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193518 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875036 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713077 32 H 6.759463 7.928157 7.032787 8.803398 7.107630 33 H 5.676760 7.563838 7.156548 11.194093 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826088 44 H 3.359002 5.079783 4.953022 9.799769 6.063347 45 H 2.559325 3.872746 3.486412 8.044743 4.415804 46 H 2.756281 4.797669 4.168665 8.517690 5.050027 47 H 2.702896 4.532621 4.420899 9.432839 5.596719 48 H 3.435155 5.726815 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057028 6.988825 28 C 10.013041 10.904589 10.627080 9.395071 8.353976 29 C 10.780092 11.772779 11.621965 10.443723 9.319230 30 C 10.267465 11.363527 11.376712 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823895 32 H 7.867468 8.299729 8.023357 7.273105 6.785121 33 H 9.013161 9.971214 10.031251 9.140870 8.092031 34 H 5.029538 5.920318 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951193 8.567424 7.305159 6.340685 42 H 11.858651 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152336 12.248318 11.207787 9.956580 44 H 7.008912 8.164291 8.484999 7.726827 6.498055 45 H 5.334541 6.432043 6.740162 6.042629 4.862020 46 H 6.414540 7.393460 7.255446 6.089000 4.861686 47 H 6.811012 7.960329 8.092218 7.109950 5.798133 48 H 7.817979 8.910327 8.888745 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506548 5.411274 6.186162 6.971281 7.045964 33 H 3.029878 3.510032 3.877422 3.859451 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272331 9.073236 10.446634 11.099618 10.462030 38 H 9.975151 10.539345 11.924631 12.764108 12.310563 39 H 8.075046 8.096454 9.378547 10.519670 10.509923 40 H 5.840155 6.067108 7.410091 8.421882 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362698 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986965 4.937418 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829450 8.733360 8.487916 5.171036 5.219397 37 H 9.082588 8.327739 9.187040 5.558406 6.815498 38 H 10.966887 9.048672 10.807336 6.942572 8.936775 39 H 9.374137 7.326244 9.422371 4.961475 8.060637 40 H 7.073684 6.437659 7.516829 2.702917 5.604246 41 H 3.371253 5.057036 4.095688 3.176298 4.531469 42 H 3.392062 7.728211 4.621485 6.934235 6.071577 43 H 2.137780 7.850324 3.939598 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055814 46 H 4.260038 7.310677 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991252 7.242777 5.377114 42 H 11.087191 12.184140 13.834688 11.494194 9.442578 43 H 9.715104 11.114766 13.068675 11.478333 9.188118 44 H 5.965664 7.011486 8.965229 8.253492 6.074762 45 H 4.771479 5.428511 7.244077 6.627498 4.575423 46 H 5.813911 6.860715 8.424548 6.308437 3.967555 47 H 5.432655 7.011763 8.900364 7.515215 5.116885 48 H 6.732059 8.111574 9.907312 8.017852 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911073 4.845060 48 H 3.563132 5.188298 4.585998 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573712524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029639803 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2399 613. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000190 -0.000003037 -0.000001846 2 9 -0.000000491 -0.000001619 -0.000000956 3 9 0.000002155 0.000002612 0.000001266 4 8 0.000000633 0.000000780 0.000000269 5 7 -0.000002172 0.000000682 0.000000842 6 7 -0.000002143 0.000001353 0.000001213 7 7 -0.000002716 0.000002038 0.000001900 8 7 0.000000395 -0.000000875 -0.000000681 9 7 0.000000127 0.000001999 0.000001237 10 6 -0.000002732 0.000002472 0.000001939 11 6 -0.000002399 0.000001180 0.000001212 12 6 -0.000001446 -0.000000447 -0.000000020 13 6 0.000000196 -0.000000126 -0.000000149 14 6 0.000000738 -0.000001333 -0.000000936 15 6 0.000002301 -0.000001094 -0.000001073 16 6 0.000000356 -0.000001669 -0.000001129 17 6 -0.000000448 -0.000002498 -0.000001592 18 6 0.000000006 -0.000001383 -0.000000847 19 6 0.000000026 0.000001497 0.000000802 20 6 0.000000045 -0.000000673 -0.000000366 21 6 -0.000000705 -0.000001011 -0.000000564 22 6 -0.000000484 -0.000000443 -0.000000163 23 6 0.000000058 0.000000716 0.000000505 24 6 0.000000785 0.000001097 0.000000668 25 6 0.000000814 0.000000375 0.000000123 26 6 0.000000480 0.000000182 0.000000060 27 6 0.000001248 0.000001240 0.000000537 28 6 0.000001370 0.000001575 0.000000824 29 6 0.000001134 0.000000850 0.000000316 30 6 0.000000502 -0.000000254 -0.000000250 31 6 0.000000077 -0.000000516 -0.000000359 32 1 -0.000003026 0.000003058 0.000002447 33 1 -0.000002336 0.000000708 0.000000821 34 1 0.000000593 0.000000387 0.000000282 35 1 0.000000331 -0.000001985 -0.000001334 36 1 -0.000000650 -0.000003142 -0.000001864 37 1 -0.000001295 -0.000001840 -0.000000965 38 1 -0.000001225 -0.000000637 -0.000000217 39 1 0.000001354 0.000001939 0.000001000 40 1 0.000001315 0.000000715 0.000000196 41 1 0.000001452 0.000001833 0.000000918 42 1 0.000001355 0.000001118 0.000000490 43 1 0.000000140 -0.000000842 -0.000000554 44 1 -0.000001851 -0.000001021 -0.000000378 45 1 -0.000001714 -0.000000586 -0.000000069 46 1 0.000002714 -0.000000444 -0.000000758 47 1 0.000002723 -0.000001958 -0.000001719 48 1 0.000002599 -0.000000974 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000037 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -2.46D-11 DEPred=-5.63D-12 R= 4.36D+00 Trust test= 4.36D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.76026730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 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0.00000 3.13993 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01630 0.00000 0.00000 0.00000 0.00000 0.01630 D89 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D90 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D91 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D95 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13272 D99 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D100 0.00495 0.00000 0.00000 -0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.724477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013902 10.796818 2.824168 3 9 0 2.464229 9.475806 0.054690 4 8 0 1.049264 8.394189 4.507856 5 7 0 1.082879 11.160503 5.095208 6 7 0 2.109131 10.876172 5.923562 7 7 0 2.699875 12.491264 4.453075 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814891 4.263590 11.912350 10 6 0 3.051018 11.701033 5.500378 11 6 0 1.453044 12.115846 4.224254 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447591 16 6 0 -1.519711 7.874377 5.800287 17 6 0 -2.201390 7.296840 8.062147 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735888 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034406 5.315557 10.349294 24 6 0 2.251684 5.350560 8.964497 25 6 0 1.295000 5.914456 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323248 2.033712 28 6 0 1.350991 9.800108 0.739065 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737381 5.970421 33 1 0 0.791152 12.502624 3.462588 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956944 4.125577 36 1 0 -2.739525 7.104590 8.979829 37 1 0 -0.985638 6.851692 10.484774 38 1 0 0.697455 5.832041 11.965098 39 1 0 3.163565 4.934056 8.548898 40 1 0 1.454361 5.936677 7.061478 41 1 0 1.972800 8.705786 2.481433 42 1 0 0.544001 10.955183 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874438 45 1 0 -0.276059 10.079112 6.177955 46 1 0 -0.498531 6.482906 3.651314 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346508 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857452 5.491189 2.828180 0.000000 6 N 5.918663 5.158676 6.044070 3.047585 1.349151 7 N 7.604248 5.267274 5.338006 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619546 13.022887 8.918356 10.074955 10 C 7.199030 5.799407 5.911977 3.990906 2.080843 11 C 6.558805 3.964819 5.037616 3.754223 1.344717 12 C 4.052405 3.005696 5.794457 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900318 2.441686 3.831635 15 C 3.744836 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505281 12.133923 7.885541 9.078219 20 C 3.979944 7.583907 9.423986 4.683236 5.988820 21 C 4.700435 8.667906 10.762676 5.995793 6.960607 22 C 6.075047 9.888370 11.539431 6.874197 7.863134 23 C 6.759568 10.151874 11.111764 6.676143 7.916705 24 C 6.290301 9.249896 9.820768 5.529118 7.077637 25 C 4.973003 7.936147 8.906646 4.399958 6.066408 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626400 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848567 3.620325 2.355970 4.946636 5.045399 30 C 6.926738 2.346904 3.614158 4.797021 4.627946 31 C 5.594078 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873601 6.522666 4.708324 3.122848 33 H 6.728610 3.344500 4.855367 4.247169 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244497 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793488 37 H 4.426878 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579998 7.892961 8.702669 39 H 7.115643 9.692815 9.657542 5.724754 7.417942 40 H 4.911213 7.321517 7.914565 3.567135 5.593976 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508520 2.599822 5.991507 6.008066 43 H 7.368712 2.559799 4.514153 5.767060 5.364667 44 H 4.108302 2.313100 6.128542 3.364951 2.072361 45 H 3.472938 3.844878 6.735543 2.717477 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518558 4.379205 6.626858 3.933374 5.938470 48 H 4.646110 3.475035 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429585 6.390497 0.000000 9 N 9.083031 11.161482 7.616852 0.000000 10 C 1.321603 1.358164 5.710063 9.849490 0.000000 11 C 2.203381 1.322076 5.622093 11.240243 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268305 4.342522 2.936185 9.932446 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327115 6.707390 16 C 4.711100 6.398088 1.304306 8.879926 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207994 7.321523 1.376173 6.856095 6.512308 19 C 8.153606 10.291447 6.471178 1.163359 9.006912 20 C 5.575684 7.805399 2.454857 5.389448 6.798417 21 C 6.462753 8.719626 3.724413 4.831541 7.648993 22 C 7.175664 9.430197 4.867730 3.509057 8.251541 23 C 7.107259 9.311232 5.075044 2.592278 8.082067 24 C 6.308724 8.458337 4.238823 3.509268 7.277882 25 C 5.492561 7.666717 2.858268 4.832167 6.595828 26 C 3.956521 4.229981 4.394268 11.252932 4.540603 27 C 4.285075 4.257634 5.156894 11.401959 4.591656 28 C 5.348990 4.780761 6.511810 12.710867 5.401269 29 C 6.049616 5.253056 7.185872 13.809295 6.093118 30 C 5.821916 5.226244 6.663021 13.695083 6.053928 31 C 4.845259 4.734377 5.331328 12.482711 5.328024 32 H 2.100639 2.150680 6.335916 9.550290 1.081672 33 H 3.230915 2.150446 6.104128 12.182905 3.146765 34 H 3.244096 4.993195 1.871397 8.084034 4.359059 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861127 8.893528 3.349020 7.722133 8.170940 37 H 6.824858 9.042631 4.066018 5.637493 8.040828 38 H 7.996014 10.236476 5.828107 3.490162 9.043061 39 H 6.581258 8.608262 4.881062 3.490926 7.422811 40 H 5.110986 7.163636 2.511486 5.648211 6.181759 41 H 4.071536 4.329648 4.902120 10.586246 4.387264 42 H 6.986702 5.958494 8.262183 14.807139 6.900434 43 H 6.627050 5.915865 7.425731 14.613901 6.837913 44 H 3.262784 3.967371 4.052493 10.891575 4.125059 45 H 2.527677 4.201175 2.745725 9.134520 3.762869 46 H 5.591403 6.853684 2.959012 9.579963 6.576259 47 H 6.617915 7.836975 3.472762 10.541399 7.685211 48 H 6.028812 6.809966 4.157433 11.270749 6.880021 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162899 4.732661 4.781255 3.914684 4.691806 18 C 6.620006 4.331805 4.226513 3.661932 4.345186 19 C 10.282003 8.883465 8.850533 8.888886 9.227825 20 C 7.321859 5.299507 5.225499 4.916064 5.463555 21 C 8.296075 6.323455 6.462045 6.129622 6.763636 22 C 9.167532 7.399492 7.522731 7.323844 7.871838 23 C 9.170498 7.597958 7.554991 7.514543 7.902719 24 C 8.299206 6.772826 6.532833 6.569519 6.830925 25 C 7.332780 5.582695 5.284214 5.209738 5.523337 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138077 30 C 4.199792 4.366736 3.844403 4.425716 4.666135 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552771 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365950 2.663783 1.921355 2.471826 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081201 5.685938 5.840072 4.953262 5.697631 37 H 8.535373 6.468685 6.753616 6.299210 7.052410 38 H 9.998889 8.254128 8.482632 8.257794 8.857622 39 H 8.556081 7.242485 6.880337 7.045018 7.164365 40 H 6.799409 5.117501 4.578755 4.582177 4.735833 41 H 3.864722 3.802702 2.723000 3.875161 3.838160 42 H 5.317818 6.094000 5.431359 6.189485 6.109396 43 H 4.862890 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810895 4.225616 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308207 28 C 6.129056 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977075 8.523887 12.808930 9.494788 30 C 5.864822 8.201985 7.933820 12.641436 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759475 7.928175 7.032812 8.803448 7.107664 33 H 5.676759 7.563825 7.156548 11.194114 8.009238 34 H 2.412190 4.131126 3.107943 7.020670 3.706119 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079768 4.953013 9.799767 6.063341 45 H 2.559328 3.872740 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517684 5.050025 47 H 2.702897 4.532629 4.420901 9.432834 5.596719 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949004 7.849218 6.649389 27 C 8.626734 9.520289 9.268235 8.057034 6.988832 28 C 10.013031 10.904580 10.627077 9.395076 8.353983 29 C 10.780083 11.772770 11.621963 10.443729 9.319237 30 C 10.267457 11.363519 11.376711 10.291147 9.073515 31 C 8.911919 10.034643 10.110672 9.076484 7.823902 32 H 7.867486 8.299754 8.023404 7.273170 6.785181 33 H 9.013149 9.971209 10.031268 9.140907 8.092065 34 H 5.029530 5.920310 5.767779 4.661056 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567420 7.305165 6.340693 42 H 11.858642 12.838864 12.658544 11.460493 10.359562 43 H 11.003385 12.152329 12.248316 11.207792 9.956586 44 H 7.008894 8.164277 8.484997 7.726836 6.498064 45 H 5.334525 6.432030 6.740162 6.042641 4.862034 46 H 6.414540 7.393459 7.255440 6.088990 4.861677 47 H 6.811018 7.960333 8.092214 7.109940 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411236 6.186113 6.971234 7.045927 33 H 3.029895 3.510060 3.877447 3.859464 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048138 5.009179 5.062404 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446618 11.099602 10.462016 38 H 9.975138 10.539331 11.924617 12.764095 12.310550 39 H 8.075057 8.096466 9.378559 10.519681 10.509934 40 H 5.840170 6.067125 7.410107 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960763 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679554 6.002381 5.433434 48 H 2.665080 3.207654 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986976 4.937442 0.000000 35 H 2.822265 7.099924 4.713159 3.478065 0.000000 36 H 7.829447 8.733379 8.487898 5.171035 5.219397 37 H 9.082573 8.327740 9.187008 5.558393 6.815493 38 H 10.966875 9.048686 10.807319 6.942561 8.936772 39 H 9.374148 7.326326 9.422426 4.961485 8.060639 40 H 7.073697 6.437733 7.516882 2.702937 5.604249 41 H 3.371253 5.057000 4.095721 3.176297 4.531472 42 H 3.392062 7.728158 4.621495 6.934235 6.071580 43 H 2.137780 7.850289 3.939587 6.552773 4.572899 44 H 2.797609 5.163373 2.683799 3.641946 2.564583 45 H 4.096523 4.613904 3.792831 2.552915 3.055820 46 H 4.260038 7.310674 6.159213 2.615239 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764832 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991237 7.242789 5.377132 42 H 11.087191 12.184125 13.834674 11.494205 9.442592 43 H 9.715102 11.114752 13.068663 11.478343 9.188130 44 H 5.965648 7.011457 8.965209 8.253510 6.074782 45 H 4.771472 5.428484 7.244058 6.627517 4.575449 46 H 5.813916 6.860719 8.424549 6.308424 3.967540 47 H 5.432664 7.011775 8.900371 7.515199 5.116866 48 H 6.732064 8.111576 9.907311 8.017842 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957390 4.510143 0.000000 45 H 4.539567 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8575232839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8031159795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000016 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3201 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2239 199. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 -0.000002996 -0.000001907 2 9 -0.000000554 -0.000001585 -0.000000893 3 9 0.000002041 0.000002619 0.000001336 4 8 0.000000608 0.000000706 0.000000485 5 7 -0.000001876 0.000000614 0.000000812 6 7 -0.000002434 0.000001523 0.000001413 7 7 -0.000002907 0.000002250 0.000001960 8 7 0.000000533 -0.000000910 -0.000000599 9 7 0.000000179 0.000001986 0.000001291 10 6 -0.000002671 0.000002212 0.000001794 11 6 -0.000002371 0.000001135 0.000001002 12 6 -0.000001417 -0.000000239 0.000000075 13 6 0.000000066 -0.000000255 -0.000000093 14 6 0.000000783 -0.000001283 -0.000000993 15 6 0.000002294 -0.000001233 -0.000001213 16 6 0.000000355 -0.000001546 -0.000001080 17 6 -0.000000284 -0.000002585 -0.000001495 18 6 -0.000000004 -0.000001371 -0.000000910 19 6 0.000000078 0.000001422 0.000000867 20 6 0.000000020 -0.000000661 -0.000000488 21 6 -0.000000672 -0.000001075 -0.000000477 22 6 -0.000000821 -0.000000288 -0.000000079 23 6 0.000000182 0.000000688 0.000000408 24 6 0.000000830 0.000001111 0.000000526 25 6 0.000000752 0.000000455 0.000000131 26 6 0.000000528 0.000000154 -0.000000024 27 6 0.000001093 0.000001258 0.000000634 28 6 0.000001595 0.000001552 0.000000620 29 6 0.000001086 0.000000831 0.000000388 30 6 0.000000391 -0.000000220 -0.000000215 31 6 0.000000255 -0.000000587 -0.000000428 32 1 -0.000003012 0.000003046 0.000002492 33 1 -0.000002283 0.000000660 0.000000846 34 1 0.000000498 0.000000544 0.000000076 35 1 0.000000375 -0.000001999 -0.000001320 36 1 -0.000000739 -0.000003125 -0.000001892 37 1 -0.000001288 -0.000001887 -0.000000961 38 1 -0.000001231 -0.000000665 -0.000000198 39 1 0.000001396 0.000001953 0.000000983 40 1 0.000001347 0.000000708 0.000000238 41 1 0.000001460 0.000001834 0.000000907 42 1 0.000001369 0.000001120 0.000000457 43 1 0.000000162 -0.000000835 -0.000000563 44 1 -0.000001818 -0.000001033 -0.000000280 45 1 -0.000001710 -0.000000675 -0.000000125 46 1 0.000002711 -0.000000436 -0.000000746 47 1 0.000002736 -0.000001917 -0.000001698 48 1 0.000002594 -0.000000973 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000034 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -1.32D-11 DEPred=-9.72D-12 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.87544119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 -0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 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0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.862413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475794 0.054678 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095212 6 7 0 2.109124 10.876170 5.923582 7 7 0 2.699896 12.491245 4.453087 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263601 11.912353 10 6 0 3.051022 11.701022 5.500401 11 6 0 1.453066 12.115830 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083993 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447590 16 6 0 -1.519711 7.874381 5.800286 17 6 0 -2.201390 7.296835 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735898 11.210894 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089883 6.417061 10.052482 22 6 0 0.857217 5.852479 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251696 5.350583 8.964499 25 6 0 1.295011 5.914477 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203939 9.323245 2.033705 28 6 0 1.350980 9.800101 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748832 10.926074 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024541 11.737369 5.970457 33 1 0 0.791186 12.502605 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125577 36 1 0 -2.739528 7.104582 8.979824 37 1 0 -0.985654 6.851663 10.484771 38 1 0 0.697440 5.832016 11.965095 39 1 0 3.163585 4.934095 8.548901 40 1 0 1.454379 5.936710 7.061480 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543988 10.955176 -0.885126 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273881 6.495024 3.601592 48 1 0 -1.346513 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414366 3.857457 5.491200 2.828174 0.000000 6 N 5.918657 5.158681 6.044103 3.047591 1.349150 7 N 7.604252 5.267287 5.338023 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918359 10.074943 10 C 7.199026 5.799417 5.912011 3.990903 2.080843 11 C 6.558814 3.964830 5.037615 3.754208 1.344717 12 C 4.052411 3.005694 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831634 15 C 3.744832 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302495 9.520254 4.940033 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184067 11.505281 12.133928 7.885543 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667911 10.762683 5.995800 6.960611 22 C 6.075046 9.888375 11.539439 6.874204 7.863135 23 C 6.759568 10.151874 11.111768 6.676145 7.916694 24 C 6.290302 9.249892 9.820765 5.529113 7.077613 25 C 4.973004 7.936142 8.906641 4.399952 6.066384 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602522 4.082106 1.346418 4.033787 4.571503 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627957 31 C 5.594079 1.355625 4.073139 3.684588 3.621770 32 H 7.994048 6.873611 6.522712 4.708324 3.122847 33 H 6.728624 3.344512 4.855344 4.247148 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237579 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214656 10.599991 6.001380 6.793490 37 H 4.426876 8.677926 11.294887 6.499525 7.203628 38 H 6.776609 10.749754 12.580009 7.892971 8.702677 39 H 7.115645 9.692808 9.657535 5.724745 7.417909 40 H 4.911215 7.321508 7.914554 3.567121 5.593941 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368713 2.559799 4.514153 5.767061 5.364677 44 H 4.108314 2.313098 6.128543 3.364951 2.072361 45 H 3.472940 3.844873 6.735548 2.717477 2.046572 46 H 4.221829 4.646544 5.538142 2.604293 5.144470 47 H 3.518551 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475039 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083011 11.161452 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849460 0.000000 11 C 2.203381 1.322076 5.622083 11.240223 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001862 2.305017 7.760174 7.317597 18 C 5.207981 7.321512 1.376173 6.856096 6.512293 19 C 8.153586 10.291418 6.471179 1.163359 9.006882 20 C 5.575668 7.805382 2.454857 5.389448 6.798396 21 C 6.462747 8.719622 3.724414 4.831541 7.648985 22 C 7.175656 9.430188 4.867731 3.509057 8.251527 23 C 7.107240 9.311205 5.075045 2.592278 8.082038 24 C 6.308693 8.458296 4.238823 3.509268 7.277841 25 C 5.492531 7.666680 2.858267 4.832168 6.595789 26 C 3.956537 4.229988 4.394268 11.252934 4.540618 27 C 4.285100 4.257642 5.156893 11.401963 4.591679 28 C 5.349019 4.780779 6.511809 12.710871 5.401299 29 C 6.049642 5.253079 7.185872 13.809298 6.093148 30 C 5.821935 5.226265 6.663021 13.695086 6.053953 31 C 4.845273 4.734392 5.331328 12.482713 5.328041 32 H 2.100639 2.150681 6.335899 9.550250 1.081672 33 H 3.230915 2.150446 6.104121 12.182887 3.146765 34 H 3.244093 4.993179 1.871395 8.084037 4.359049 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861116 8.893527 3.349020 7.722134 8.170931 37 H 6.824863 9.042642 4.066020 5.637492 8.040831 38 H 7.996013 10.236476 5.828109 3.490161 9.043055 39 H 6.581219 8.608207 4.881061 3.490927 7.422757 40 H 5.110946 7.163585 2.511484 5.648211 6.181709 41 H 4.071562 4.329650 4.902119 10.586251 4.387284 42 H 6.986730 5.958520 8.262182 14.807142 6.900468 43 H 6.627067 5.915888 7.425731 14.613903 6.837937 44 H 3.262780 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134521 3.762864 46 H 5.591407 6.853678 2.959014 9.579969 6.576259 47 H 6.617916 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732666 4.781258 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281984 8.883464 8.850535 8.888887 9.227828 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296079 6.323465 6.462052 6.129624 6.763635 22 C 9.167531 7.399500 7.522737 7.323846 7.871838 23 C 9.170481 7.597957 7.554992 7.514544 7.902722 24 C 8.299175 6.772817 6.532829 6.569519 6.830930 25 C 7.332751 5.582684 5.284208 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185644 4.691622 3.804264 4.784177 4.697605 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081207 5.685944 5.840075 4.953262 5.697627 37 H 8.535391 6.468703 6.753628 6.299214 7.052407 38 H 9.998896 8.254140 8.482641 8.257797 8.857621 39 H 8.556038 7.242469 6.880329 7.045017 7.164372 40 H 6.799366 5.117481 4.578743 4.582175 4.735842 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317828 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977075 8.523888 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928160 7.032792 8.803409 7.107637 33 H 5.676759 7.563834 7.156547 11.194098 8.009231 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767014 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765872 8.639110 13.541961 9.826087 44 H 3.359000 5.079779 4.953019 9.799768 6.063345 45 H 2.559325 3.872744 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532623 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396808 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999529 8.949005 7.849214 6.649384 27 C 8.626742 9.520296 9.268237 8.057030 6.988827 28 C 10.013038 10.904587 10.627080 9.395073 8.353978 29 C 10.780089 11.772777 11.621965 10.443725 9.319232 30 C 10.267463 11.363525 11.376712 10.291144 9.073511 31 C 8.911926 10.034648 10.110673 9.076480 7.823897 32 H 7.867470 8.299734 8.023368 7.273121 6.785136 33 H 9.013158 9.971212 10.031255 9.140879 8.092039 34 H 5.029536 5.920316 5.767781 4.661053 3.470599 35 H 6.797984 8.064120 8.383644 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951190 8.567423 7.305161 6.340688 42 H 11.858649 12.838871 12.658546 11.460490 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956582 44 H 7.008907 8.164287 8.484998 7.726830 6.498057 45 H 5.334536 6.432039 6.740162 6.042632 4.862024 46 H 6.414539 7.393459 7.255444 6.088997 4.861684 47 H 6.811014 7.960330 8.092217 7.109947 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506543 5.411266 6.186152 6.971271 7.045956 33 H 3.029882 3.510038 3.877427 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272327 9.073232 10.446630 11.099614 10.462026 38 H 9.975148 10.539342 11.924628 12.764105 12.310559 39 H 8.075049 8.096458 9.378551 10.519673 10.509926 40 H 5.840160 6.067113 7.410096 8.421886 8.264982 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685454 4.785989 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207648 3.966905 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937423 0.000000 35 H 2.822265 7.099925 4.713166 3.478063 0.000000 36 H 7.829449 8.733363 8.487911 5.171036 5.219397 37 H 9.082584 8.327737 9.187031 5.558403 6.815496 38 H 10.966884 9.048673 10.807331 6.942569 8.936774 39 H 9.374140 7.326265 9.422385 4.961478 8.060637 40 H 7.073688 6.437678 7.516842 2.702923 5.604247 41 H 3.371253 5.057029 4.095695 3.176298 4.531469 42 H 3.392062 7.728200 4.621487 6.934235 6.071577 43 H 2.137780 7.850317 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683809 3.641946 2.564588 45 H 4.096522 4.613898 3.792836 2.552914 3.055815 46 H 4.260038 7.310676 6.159199 2.615241 3.063802 47 H 4.433247 8.530170 6.745738 3.861945 2.517265 48 H 3.079505 7.764843 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963953 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731763 9.991248 7.242781 5.377119 42 H 11.087191 12.184136 13.834684 11.494197 9.442582 43 H 9.715103 11.114762 13.068671 11.478336 9.188121 44 H 5.965659 7.011478 8.965224 8.253497 6.074768 45 H 4.771477 5.428503 7.244071 6.627503 4.575430 46 H 5.813912 6.860716 8.424548 6.308433 3.967550 47 H 5.432658 7.011766 8.900365 7.515211 5.116880 48 H 6.732060 8.111575 9.907312 8.017849 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523811 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911072 4.845061 48 H 3.563133 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574083673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030010887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000012 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3452. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2329 2297. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000186 -0.000003037 -0.000001841 2 9 -0.000000492 -0.000001615 -0.000000951 3 9 0.000002149 0.000002610 0.000001271 4 8 0.000000659 0.000000782 0.000000277 5 7 -0.000002215 0.000000785 0.000000730 6 7 -0.000002054 0.000001315 0.000001320 7 7 -0.000002853 0.000002021 0.000001842 8 7 0.000000427 -0.000000891 -0.000000659 9 7 0.000000084 0.000002024 0.000001199 10 6 -0.000002735 0.000002449 0.000001966 11 6 -0.000002312 0.000001209 0.000001192 12 6 -0.000001472 -0.000000481 -0.000000029 13 6 0.000000167 -0.000000134 -0.000000144 14 6 0.000000758 -0.000001314 -0.000000944 15 6 0.000002295 -0.000001109 -0.000001082 16 6 0.000000308 -0.000001660 -0.000001138 17 6 -0.000000397 -0.000002509 -0.000001618 18 6 -0.000000008 -0.000001395 -0.000000787 19 6 0.000000267 0.000001353 0.000001017 20 6 0.000000039 -0.000000661 -0.000000396 21 6 -0.000000702 -0.000001014 -0.000000612 22 6 -0.000000640 -0.000000366 -0.000000117 23 6 -0.000000025 0.000000766 0.000000429 24 6 0.000000793 0.000001109 0.000000507 25 6 0.000000757 0.000000410 0.000000132 26 6 0.000000489 0.000000178 0.000000061 27 6 0.000001259 0.000001235 0.000000531 28 6 0.000001355 0.000001589 0.000000808 29 6 0.000001150 0.000000836 0.000000324 30 6 0.000000506 -0.000000253 -0.000000258 31 6 0.000000064 -0.000000504 -0.000000365 32 1 -0.000003016 0.000003057 0.000002459 33 1 -0.000002313 0.000000688 0.000000856 34 1 0.000000583 0.000000391 0.000000282 35 1 0.000000333 -0.000001982 -0.000001331 36 1 -0.000000658 -0.000003135 -0.000001873 37 1 -0.000001286 -0.000001854 -0.000000959 38 1 -0.000001212 -0.000000651 -0.000000193 39 1 0.000001387 0.000001928 0.000001006 40 1 0.000001328 0.000000710 0.000000210 41 1 0.000001449 0.000001833 0.000000921 42 1 0.000001352 0.000001118 0.000000494 43 1 0.000000140 -0.000000841 -0.000000553 44 1 -0.000001854 -0.000001014 -0.000000373 45 1 -0.000001708 -0.000000601 -0.000000060 46 1 0.000002716 -0.000000443 -0.000000755 47 1 0.000002723 -0.000001956 -0.000001716 48 1 0.000002599 -0.000000973 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000032 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -4.55D-13 DEPred=-5.86D-12 R= 7.76D-02 Trust test= 7.76D-02 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.77514494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 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 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.875898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984564 6.706578 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464229 9.475805 0.054690 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082878 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923561 7 7 0 2.699873 12.491266 4.453073 8 7 0 -0.529463 7.361478 6.476718 9 7 0 3.814890 4.263587 11.912351 10 6 0 3.051018 11.701036 5.500376 11 6 0 1.453043 12.115847 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387619 8.322158 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296840 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735886 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034405 5.315555 10.349295 24 6 0 2.251683 5.350558 8.964497 25 6 0 1.295000 5.914455 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323248 2.033712 28 6 0 1.350991 9.800108 0.739065 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926073 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737384 5.970419 33 1 0 0.791150 12.502625 3.462587 34 1 0 0.849608 7.941600 5.352553 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104591 8.979829 37 1 0 -0.985637 6.851693 10.484775 38 1 0 0.697455 5.832041 11.965099 39 1 0 3.163564 4.934054 8.548897 40 1 0 1.454360 5.936676 7.061478 41 1 0 1.972800 8.705786 2.481433 42 1 0 0.544001 10.955183 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975088 11.056991 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498530 6.482906 3.651315 47 1 0 -2.273876 6.495020 3.601592 48 1 0 -1.346507 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857451 5.491189 2.828180 0.000000 6 N 5.918663 5.158675 6.044069 3.047586 1.349151 7 N 7.604248 5.267273 5.338006 4.417414 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352104 9 N 9.344814 12.619547 13.022888 8.918357 10.074958 10 C 7.199030 5.799405 5.911977 3.990907 2.080843 11 C 6.558804 3.964817 5.037616 3.754224 1.344717 12 C 4.052404 3.005696 5.794457 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293927 19 C 8.184067 11.505282 12.133924 7.885542 9.078222 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667905 10.762676 5.995793 6.960608 22 C 6.075047 9.888370 11.539432 6.874197 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249897 9.820769 5.529118 7.077639 25 C 4.973003 7.936147 8.906646 4.399959 6.066410 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571491 29 C 7.848566 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621761 32 H 7.994057 6.873599 6.522666 4.708325 3.122848 33 H 6.728608 3.344498 4.855368 4.247170 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793488 37 H 4.426878 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579998 7.892962 8.702670 39 H 7.115643 9.692816 9.657543 5.724755 7.417945 40 H 4.911213 7.321517 7.914566 3.567136 5.593978 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108300 2.313100 6.128543 3.364951 2.072361 45 H 3.472938 3.844878 6.735543 2.717476 2.046572 46 H 4.221834 4.646542 5.538149 2.604292 5.144472 47 H 3.518558 4.379206 6.626858 3.933374 5.938470 48 H 4.646111 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429587 6.390499 0.000000 9 N 9.083034 11.161486 7.616852 0.000000 10 C 1.321603 1.358164 5.710065 9.849495 0.000000 11 C 2.203381 1.322076 5.622094 11.240246 2.086644 12 C 2.430593 3.595027 3.343744 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711101 6.398089 1.304306 8.879926 5.968653 17 C 5.997146 8.001865 2.305017 7.760174 7.317608 18 C 5.207996 7.321524 1.376173 6.856095 6.512310 19 C 8.153609 10.291451 6.471178 1.163359 9.006916 20 C 5.575686 7.805401 2.454857 5.389448 6.798420 21 C 6.462755 8.719628 3.724413 4.831542 7.648996 22 C 7.175667 9.430200 4.867729 3.509058 8.251544 23 C 7.107262 9.311235 5.075044 2.592278 8.082071 24 C 6.308727 8.458341 4.238823 3.509268 7.277887 25 C 5.492564 7.666721 2.858268 4.832168 6.595832 26 C 3.956521 4.229980 4.394268 11.252932 4.540603 27 C 4.285074 4.257634 5.156894 11.401960 4.591656 28 C 5.348990 4.780761 6.511810 12.710868 5.401268 29 C 6.049615 5.253055 7.185873 13.809296 6.093116 30 C 5.821915 5.226242 6.663021 13.695084 6.053927 31 C 4.845258 4.734376 5.331328 12.482712 5.328022 32 H 2.100639 2.150680 6.335918 9.550295 1.081672 33 H 3.230915 2.150446 6.104128 12.182908 3.146765 34 H 3.244098 4.993196 1.871397 8.084035 4.359061 35 H 5.084491 6.084800 3.317761 10.924846 6.118858 36 H 6.861128 8.893528 3.349020 7.722133 8.170941 37 H 6.824859 9.042632 4.066017 5.637493 8.040829 38 H 7.996017 10.236478 5.828107 3.490162 9.043063 39 H 6.581262 8.608266 4.881062 3.490926 7.422816 40 H 5.110990 7.163640 2.511486 5.648211 6.181763 41 H 4.071536 4.329649 4.902120 10.586247 4.387264 42 H 6.986701 5.958493 8.262183 14.807139 6.900433 43 H 6.627048 5.915862 7.425732 14.613902 6.837911 44 H 3.262784 3.967371 4.052492 10.891575 4.125059 45 H 2.527677 4.201175 2.745725 9.134521 3.762869 46 H 5.591404 6.853685 2.959011 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809965 4.157433 11.270749 6.880021 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620007 4.331805 4.226513 3.661932 4.345186 19 C 10.282006 8.883466 8.850534 8.888886 9.227824 20 C 7.321860 5.299508 5.225499 4.916064 5.463555 21 C 8.296076 6.323455 6.462045 6.129622 6.763636 22 C 9.167534 7.399492 7.522731 7.323844 7.871838 23 C 9.170500 7.597958 7.554991 7.514543 7.902718 24 C 8.299209 6.772827 6.532834 6.569519 6.830924 25 C 7.332783 5.582695 5.284214 5.209738 5.523336 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493838 5.048851 4.347037 5.135733 5.138077 30 C 4.199790 4.366736 3.844403 4.425716 4.666135 31 C 3.551190 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365951 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081201 5.685937 5.840072 4.953262 5.697631 37 H 8.535374 6.468684 6.753616 6.299210 7.052410 38 H 9.998891 8.254128 8.482632 8.257794 8.857622 39 H 8.556085 7.242486 6.880338 7.045018 7.164364 40 H 6.799412 5.117502 4.578755 4.582177 4.735832 41 H 3.864722 3.802703 2.723000 3.875161 3.838159 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225616 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759476 7.928177 7.032814 8.803453 7.107667 33 H 5.676758 7.563824 7.156548 11.194116 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673169 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358993 5.079767 4.953012 9.799768 6.063341 45 H 2.559328 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797672 4.168665 8.517683 5.050024 47 H 2.702897 4.532629 4.420900 9.432833 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849219 6.649390 27 C 8.626734 9.520289 9.268235 8.057034 6.988832 28 C 10.013031 10.904580 10.627077 9.395077 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363519 11.376711 10.291148 9.073515 31 C 8.911919 10.034643 10.110672 9.076485 7.823902 32 H 7.867489 8.299758 8.023408 7.273175 6.785185 33 H 9.013150 9.971211 10.031270 9.140909 8.092067 34 H 5.029530 5.920310 5.767780 4.661057 3.470605 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567421 7.305165 6.340694 42 H 11.858642 12.838864 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956586 44 H 7.008893 8.164276 8.484997 7.726836 6.498064 45 H 5.334525 6.432030 6.740162 6.042641 4.862034 46 H 6.414540 7.393458 7.255440 6.088989 4.861676 47 H 6.811018 7.960332 8.092213 7.109939 5.798121 48 H 7.817978 8.910325 8.888739 7.764259 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506524 5.411236 6.186112 6.971232 7.045926 33 H 3.029894 3.510060 3.877447 3.859463 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446618 11.099602 10.462015 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075058 8.096467 9.378560 10.519682 10.509934 40 H 5.840171 6.067126 7.410107 8.421897 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362672 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986978 4.937442 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733381 8.487897 5.171035 5.219397 37 H 9.082573 8.327742 9.187008 5.558393 6.815493 38 H 10.966876 9.048689 10.807320 6.942561 8.936772 39 H 9.374148 7.326332 9.422429 4.961486 8.060639 40 H 7.073698 6.437738 7.516884 2.702937 5.604249 41 H 3.371253 5.057000 4.095722 3.176298 4.531471 42 H 3.392062 7.728157 4.621494 6.934235 6.071580 43 H 2.137780 7.850287 3.939585 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055820 46 H 4.260039 7.310675 6.159213 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991237 7.242790 5.377133 42 H 11.087191 12.184125 13.834674 11.494206 9.442593 43 H 9.715102 11.114751 13.068663 11.478344 9.188130 44 H 5.965646 7.011455 8.965208 8.253511 6.074783 45 H 4.771472 5.428483 7.244057 6.627518 4.575450 46 H 5.813916 6.860718 8.424548 6.308423 3.967539 47 H 5.432665 7.011775 8.900370 7.515198 5.116865 48 H 6.732064 8.111576 9.907311 8.017842 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455025 6.092635 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.586000 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574698867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030625819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2555 448. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000239 -0.000002992 -0.000001909 2 9 -0.000000530 -0.000001593 -0.000000908 3 9 0.000002067 0.000002614 0.000001317 4 8 0.000000607 0.000000715 0.000000468 5 7 -0.000001915 0.000000600 0.000000847 6 7 -0.000002425 0.000001544 0.000001331 7 7 -0.000002826 0.000002276 0.000001914 8 7 0.000000467 -0.000000883 -0.000000628 9 7 0.000000169 0.000001989 0.000001281 10 6 -0.000002705 0.000002193 0.000001865 11 6 -0.000002404 0.000001079 0.000001070 12 6 -0.000001393 -0.000000248 0.000000062 13 6 0.000000066 -0.000000210 -0.000000114 14 6 0.000000775 -0.000001278 -0.000000980 15 6 0.000002294 -0.000001218 -0.000001197 16 6 0.000000411 -0.000001594 -0.000001058 17 6 -0.000000307 -0.000002580 -0.000001494 18 6 0.000000030 -0.000001368 -0.000000949 19 6 0.000000038 0.000001451 0.000000831 20 6 0.000000028 -0.000000665 -0.000000474 21 6 -0.000000666 -0.000001077 -0.000000486 22 6 -0.000000745 -0.000000325 -0.000000093 23 6 0.000000162 0.000000695 0.000000409 24 6 0.000000819 0.000001109 0.000000578 25 6 0.000000766 0.000000444 0.000000145 26 6 0.000000519 0.000000155 -0.000000022 27 6 0.000001085 0.000001256 0.000000650 28 6 0.000001579 0.000001545 0.000000651 29 6 0.000001086 0.000000842 0.000000363 30 6 0.000000385 -0.000000221 -0.000000201 31 6 0.000000247 -0.000000595 -0.000000401 32 1 -0.000003001 0.000003057 0.000002486 33 1 -0.000002298 0.000000679 0.000000823 34 1 0.000000515 0.000000522 0.000000097 35 1 0.000000375 -0.000002002 -0.000001322 36 1 -0.000000740 -0.000003128 -0.000001873 37 1 -0.000001295 -0.000001883 -0.000000957 38 1 -0.000001230 -0.000000664 -0.000000205 39 1 0.000001387 0.000001958 0.000000990 40 1 0.000001346 0.000000710 0.000000237 41 1 0.000001459 0.000001835 0.000000905 42 1 0.000001369 0.000001121 0.000000453 43 1 0.000000160 -0.000000835 -0.000000564 44 1 -0.000001818 -0.000001035 -0.000000286 45 1 -0.000001707 -0.000000661 -0.000000137 46 1 0.000002708 -0.000000436 -0.000000748 47 1 0.000002735 -0.000001924 -0.000001702 48 1 0.000002594 -0.000000977 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000029 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 5.91D-12 DEPred=-5.88D-12 R=-1.01D+00 Trust test=-1.01D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.51909961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.240793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475795 0.054679 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082884 11.160498 5.095212 6 7 0 2.109124 10.876170 5.923582 7 7 0 2.699895 12.491246 4.453087 8 7 0 -0.529462 7.361483 6.476717 9 7 0 3.814894 4.263601 11.912353 10 6 0 3.051021 11.701022 5.500401 11 6 0 1.453065 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447589 16 6 0 -1.519711 7.874380 5.800286 17 6 0 -2.201390 7.296835 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735897 11.210894 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089882 6.417062 10.052482 22 6 0 0.857218 5.852480 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251695 5.350582 8.964498 25 6 0 1.295010 5.914475 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350981 9.800102 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926075 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024541 11.737369 5.970456 33 1 0 0.791184 12.502606 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125577 36 1 0 -2.739527 7.104583 8.979825 37 1 0 -0.985652 6.851665 10.484771 38 1 0 0.697442 5.832018 11.965095 39 1 0 3.163583 4.934092 8.548901 40 1 0 1.454378 5.936708 7.061480 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543989 10.955177 -0.885125 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975083 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273880 6.495024 3.601592 48 1 0 -1.346512 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414365 3.857457 5.491200 2.828174 0.000000 6 N 5.918656 5.158681 6.044102 3.047590 1.349150 7 N 7.604251 5.267287 5.338023 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918359 10.074943 10 C 7.199026 5.799416 5.912010 3.990904 2.080843 11 C 6.558813 3.964829 5.037615 3.754208 1.344717 12 C 4.052410 3.005694 5.794461 2.422955 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744832 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302495 9.520254 4.940033 5.875120 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078208 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667910 10.762683 5.995799 6.960610 22 C 6.075046 9.888374 11.539439 6.874203 7.863134 23 C 6.759568 10.151874 11.111768 6.676145 7.916694 24 C 6.290302 9.249893 9.820766 5.529114 7.077615 25 C 4.973004 7.936143 8.906642 4.399953 6.066386 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602522 4.082106 1.346418 4.033787 4.571502 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627956 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994048 6.873611 6.522711 4.708324 3.122847 33 H 6.728623 3.344512 4.855345 4.247148 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214656 10.599991 6.001379 6.793489 37 H 4.426876 8.677925 11.294886 6.499524 7.203626 38 H 6.776609 10.749753 12.580009 7.892970 8.702676 39 H 7.115645 9.692808 9.657536 5.724746 7.417912 40 H 4.911215 7.321509 7.914555 3.567122 5.593944 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368713 2.559799 4.514153 5.767061 5.364677 44 H 4.108313 2.313098 6.128543 3.364951 2.072361 45 H 3.472940 3.844873 6.735548 2.717477 2.046572 46 H 4.221830 4.646544 5.538142 2.604293 5.144470 47 H 3.518551 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475039 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083012 11.161453 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849461 0.000000 11 C 2.203381 1.322076 5.622084 11.240224 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997134 8.001862 2.305017 7.760174 7.317596 18 C 5.207981 7.321512 1.376173 6.856096 6.512293 19 C 8.153587 10.291419 6.471179 1.163359 9.006883 20 C 5.575668 7.805382 2.454857 5.389448 6.798396 21 C 6.462746 8.719621 3.724414 4.831541 7.648984 22 C 7.175656 9.430187 4.867731 3.509057 8.251527 23 C 7.107240 9.311206 5.075045 2.592278 8.082039 24 C 6.308695 8.458298 4.238823 3.509268 7.277843 25 C 5.492532 7.666682 2.858267 4.832168 6.595791 26 C 3.956537 4.229988 4.394268 11.252934 4.540617 27 C 4.285099 4.257642 5.156893 11.401963 4.591679 28 C 5.349018 4.780778 6.511809 12.710871 5.401299 29 C 6.049641 5.253079 7.185872 13.809298 6.093147 30 C 5.821935 5.226265 6.663021 13.695086 6.053952 31 C 4.845273 4.734392 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335899 9.550252 1.081672 33 H 3.230915 2.150446 6.104121 12.182888 3.146765 34 H 3.244094 4.993180 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861116 8.893526 3.349020 7.722134 8.170930 37 H 6.824861 9.042640 4.066020 5.637492 8.040830 38 H 7.996012 10.236474 5.828109 3.490161 9.043054 39 H 6.581222 8.608210 4.881061 3.490927 7.422761 40 H 5.110949 7.163589 2.511485 5.648211 6.181712 41 H 4.071562 4.329650 4.902119 10.586251 4.387284 42 H 6.986729 5.958519 8.262182 14.807142 6.900467 43 H 6.627066 5.915888 7.425731 14.613903 6.837936 44 H 3.262780 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579968 6.576259 47 H 6.617916 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544877 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732665 4.781257 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281985 8.883464 8.850535 8.888887 9.227828 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296078 6.323464 6.462052 6.129624 6.763635 22 C 9.167530 7.399499 7.522737 7.323846 7.871838 23 C 9.170481 7.597957 7.554992 7.514544 7.902722 24 C 8.299177 6.772817 6.532830 6.569519 6.830930 25 C 7.332753 5.582685 5.284209 5.209738 5.523341 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688096 28 C 4.185644 4.691622 3.804264 4.784177 4.697606 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685943 5.840074 4.953262 5.697627 37 H 8.535389 6.468701 6.753627 6.299213 7.052408 38 H 9.998895 8.254139 8.482640 8.257797 8.857622 39 H 8.556040 7.242470 6.880330 7.045018 7.164371 40 H 6.799369 5.117483 4.578744 4.582176 4.735841 41 H 3.864713 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188322 46 H 5.988891 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750647 8.692783 29 C 6.577139 8.977075 8.523887 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928160 7.032793 8.803411 7.107638 33 H 5.676759 7.563833 7.156547 11.194098 8.009231 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409773 40 H 3.767014 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510145 8.765872 8.639110 13.541961 9.826087 44 H 3.359000 5.079778 4.953019 9.799768 6.063345 45 H 2.559325 3.872743 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532624 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999528 8.949005 7.849215 6.649385 27 C 8.626741 9.520295 9.268237 8.057031 6.988828 28 C 10.013038 10.904587 10.627080 9.395073 8.353979 29 C 10.780089 11.772777 11.621965 10.443726 9.319233 30 C 10.267462 11.363525 11.376712 10.291144 9.073511 31 C 8.911925 10.034648 10.110673 9.076481 7.823898 32 H 7.867470 8.299733 8.023369 7.273124 6.785138 33 H 9.013156 9.971212 10.031255 9.140881 8.092041 34 H 5.029536 5.920315 5.767781 4.661054 3.470599 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951190 8.567423 7.305162 6.340689 42 H 11.858648 12.838870 12.658546 11.460490 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956582 44 H 7.008905 8.164286 8.484998 7.726830 6.498058 45 H 5.334535 6.432038 6.740162 6.042633 4.862024 46 H 6.414540 7.393459 7.255444 6.088997 4.861683 47 H 6.811014 7.960330 8.092217 7.109947 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506543 5.411265 6.186151 6.971270 7.045955 33 H 3.029882 3.510038 3.877428 3.859454 3.416730 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272326 9.073231 10.446629 11.099613 10.462025 38 H 9.975147 10.539341 11.924627 12.764104 12.310559 39 H 8.075050 8.096459 9.378552 10.519674 10.509927 40 H 5.840161 6.067114 7.410097 8.421887 8.264983 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207648 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829448 8.733363 8.487910 5.171035 5.219397 37 H 9.082583 8.327735 9.187029 5.558402 6.815496 38 H 10.966883 9.048672 10.807329 6.942569 8.936774 39 H 9.374141 7.326269 9.422388 4.961479 8.060638 40 H 7.073689 6.437682 7.516845 2.702924 5.604247 41 H 3.371253 5.057028 4.095696 3.176298 4.531469 42 H 3.392062 7.728199 4.621487 6.934235 6.071578 43 H 2.137780 7.850316 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055816 46 H 4.260038 7.310676 6.159200 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757396 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731762 9.991247 7.242782 5.377120 42 H 11.087190 12.184135 13.834684 11.494198 9.442583 43 H 9.715103 11.114761 13.068671 11.478337 9.188122 44 H 5.965658 7.011476 8.965222 8.253499 6.074769 45 H 4.771476 5.428501 7.244070 6.627504 4.575431 46 H 5.813913 6.860716 8.424548 6.308432 3.967550 47 H 5.432658 7.011767 8.900366 7.515210 5.116879 48 H 6.732060 8.111575 9.907312 8.017848 5.634454 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523812 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925604 6.014276 4.911071 4.845061 48 H 3.563133 5.188301 4.585999 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574124106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030051313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3125 1512. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000188 -0.000003034 -0.000001848 2 9 -0.000000487 -0.000001615 -0.000000956 3 9 0.000002156 0.000002609 0.000001265 4 8 0.000000646 0.000000777 0.000000280 5 7 -0.000002162 0.000000769 0.000000768 6 7 -0.000002103 0.000001344 0.000001270 7 7 -0.000002804 0.000002059 0.000001833 8 7 0.000000407 -0.000000876 -0.000000681 9 7 0.000000136 0.000001993 0.000001246 10 6 -0.000002737 0.000002410 0.000001998 11 6 -0.000002388 0.000001163 0.000001199 12 6 -0.000001448 -0.000000452 -0.000000021 13 6 0.000000169 -0.000000127 -0.000000153 14 6 0.000000750 -0.000001319 -0.000000939 15 6 0.000002296 -0.000001102 -0.000001081 16 6 0.000000336 -0.000001666 -0.000001132 17 6 -0.000000423 -0.000002504 -0.000001603 18 6 0.000000002 -0.000001392 -0.000000808 19 6 0.000000013 0.000001503 0.000000792 20 6 0.000000040 -0.000000664 -0.000000396 21 6 -0.000000699 -0.000001021 -0.000000554 22 6 -0.000000495 -0.000000437 -0.000000164 23 6 0.000000073 0.000000709 0.000000513 24 6 0.000000783 0.000001099 0.000000671 25 6 0.000000809 0.000000384 0.000000127 26 6 0.000000493 0.000000175 0.000000053 27 6 0.000001241 0.000001239 0.000000542 28 6 0.000001358 0.000001582 0.000000820 29 6 0.000001147 0.000000842 0.000000316 30 6 0.000000497 -0.000000251 -0.000000247 31 6 0.000000073 -0.000000518 -0.000000358 32 1 -0.000003012 0.000003062 0.000002456 33 1 -0.000002310 0.000000696 0.000000846 34 1 0.000000589 0.000000392 0.000000275 35 1 0.000000336 -0.000001986 -0.000001332 36 1 -0.000000659 -0.000003139 -0.000001866 37 1 -0.000001299 -0.000001847 -0.000000964 38 1 -0.000001230 -0.000000641 -0.000000222 39 1 0.000001357 0.000001945 0.000000995 40 1 0.000001320 0.000000717 0.000000197 41 1 0.000001450 0.000001834 0.000000917 42 1 0.000001353 0.000001118 0.000000491 43 1 0.000000140 -0.000000840 -0.000000554 44 1 -0.000001851 -0.000001021 -0.000000368 45 1 -0.000001711 -0.000000595 -0.000000069 46 1 0.000002716 -0.000000443 -0.000000756 47 1 0.000002723 -0.000001956 -0.000001717 48 1 0.000002599 -0.000000975 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000031 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 1.27D-11 DEPred=-5.24D-12 R=-2.43D+00 Trust test=-2.43D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.58614633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.287432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984564 6.706578 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464229 9.475806 0.054690 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082878 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923561 7 7 0 2.699873 12.491266 4.453074 8 7 0 -0.529463 7.361478 6.476717 9 7 0 3.814890 4.263588 11.912350 10 6 0 3.051017 11.701035 5.500377 11 6 0 1.453043 12.115846 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387619 8.322158 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296841 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089874 6.417076 10.052485 22 6 0 0.857224 5.852491 10.892014 23 6 0 2.034405 5.315555 10.349294 24 6 0 2.251683 5.350558 8.964497 25 6 0 1.295000 5.914454 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350991 9.800108 0.739065 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926073 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737384 5.970420 33 1 0 0.791150 12.502625 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104592 8.979829 37 1 0 -0.985637 6.851694 10.484775 38 1 0 0.697455 5.832042 11.965098 39 1 0 3.163564 4.934053 8.548897 40 1 0 1.454360 5.936675 7.061477 41 1 0 1.972800 8.705786 2.481433 42 1 0 0.544001 10.955183 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975088 11.056991 4.874439 45 1 0 -0.276058 10.079112 6.177955 46 1 0 -0.498530 6.482906 3.651315 47 1 0 -2.273876 6.495019 3.601592 48 1 0 -1.346507 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857451 5.491189 2.828180 0.000000 6 N 5.918663 5.158675 6.044070 3.047586 1.349151 7 N 7.604247 5.267273 5.338007 4.417414 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619546 13.022888 8.918357 10.074957 10 C 7.199029 5.799406 5.911978 3.990907 2.080843 11 C 6.558804 3.964818 5.037616 3.754224 1.344717 12 C 4.052404 3.005696 5.794458 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302492 9.520255 4.940031 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505282 12.133924 7.885541 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667905 10.762676 5.995793 6.960608 22 C 6.075047 9.888370 11.539431 6.874197 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249897 9.820769 5.529118 7.077639 25 C 4.973003 7.936147 8.906646 4.399959 6.066410 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602523 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873600 6.522667 4.708324 3.122848 33 H 6.728608 3.344499 4.855368 4.247169 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214653 10.599992 6.001378 6.793488 37 H 4.426878 8.677916 11.294876 6.499514 7.203612 38 H 6.776610 10.749747 12.579998 7.892961 8.702670 39 H 7.115643 9.692816 9.657544 5.724755 7.417945 40 H 4.911213 7.321517 7.914566 3.567137 5.593979 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108300 2.313100 6.128543 3.364951 2.072361 45 H 3.472937 3.844878 6.735543 2.717476 2.046572 46 H 4.221834 4.646542 5.538149 2.604292 5.144472 47 H 3.518558 4.379206 6.626857 3.933374 5.938470 48 H 4.646111 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429587 6.390498 0.000000 9 N 9.083033 11.161485 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849494 0.000000 11 C 2.203381 1.322076 5.622094 11.240246 2.086644 12 C 2.430593 3.595027 3.343744 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327114 6.707391 16 C 4.711100 6.398088 1.304306 8.879926 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207995 7.321523 1.376173 6.856095 6.512310 19 C 8.153608 10.291450 6.471178 1.163359 9.006915 20 C 5.575686 7.805401 2.454857 5.389448 6.798419 21 C 6.462754 8.719627 3.724413 4.831541 7.648995 22 C 7.175666 9.430199 4.867730 3.509057 8.251543 23 C 7.107261 9.311234 5.075044 2.592278 8.082070 24 C 6.308727 8.458341 4.238823 3.509268 7.277886 25 C 5.492564 7.666721 2.858268 4.832167 6.595831 26 C 3.956521 4.229981 4.394268 11.252932 4.540603 27 C 4.285075 4.257634 5.156894 11.401960 4.591656 28 C 5.348990 4.780762 6.511810 12.710868 5.401269 29 C 6.049616 5.253056 7.185873 13.809295 6.093117 30 C 5.821915 5.226243 6.663021 13.695084 6.053928 31 C 4.845258 4.734377 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335918 9.550294 1.081672 33 H 3.230915 2.150446 6.104128 12.182907 3.146765 34 H 3.244098 4.993196 1.871397 8.084035 4.359061 35 H 5.084491 6.084801 3.317761 10.924845 6.118858 36 H 6.861127 8.893527 3.349020 7.722133 8.170940 37 H 6.824858 9.042631 4.066018 5.637493 8.040828 38 H 7.996015 10.236477 5.828107 3.490162 9.043062 39 H 6.581262 8.608266 4.881062 3.490926 7.422816 40 H 5.110990 7.163640 2.511486 5.648211 6.181763 41 H 4.071537 4.329649 4.902120 10.586247 4.387264 42 H 6.986702 5.958493 8.262183 14.807139 6.900434 43 H 6.627049 5.915863 7.425732 14.613901 6.837912 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591404 6.853685 2.959011 9.579962 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809966 4.157433 11.270748 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620006 4.331805 4.226513 3.661932 4.345186 19 C 10.282006 8.883466 8.850534 8.888886 9.227824 20 C 7.321860 5.299507 5.225499 4.916064 5.463555 21 C 8.296075 6.323454 6.462045 6.129622 6.763636 22 C 9.167533 7.399492 7.522731 7.323844 7.871838 23 C 9.170500 7.597958 7.554991 7.514543 7.902718 24 C 8.299209 6.772827 6.532834 6.569519 6.830924 25 C 7.332783 5.582695 5.284214 5.209738 5.523336 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138077 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365951 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081201 5.685937 5.840072 4.953262 5.697631 37 H 8.535373 6.468684 6.753616 6.299210 7.052410 38 H 9.998890 8.254127 8.482632 8.257794 8.857622 39 H 8.556085 7.242486 6.880338 7.045018 7.164364 40 H 6.799412 5.117502 4.578756 4.582177 4.735832 41 H 3.864722 3.802703 2.723000 3.875161 3.838159 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500742 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263831 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759476 7.928176 7.032813 8.803452 7.107666 33 H 5.676758 7.563823 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408994 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358993 5.079767 4.953012 9.799767 6.063341 45 H 2.559328 3.872739 3.486409 8.044742 4.415802 46 H 2.756281 4.797673 4.168665 8.517683 5.050024 47 H 2.702897 4.532629 4.420900 9.432833 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967884 8.999522 8.949004 7.849219 6.649390 27 C 8.626734 9.520289 9.268235 8.057034 6.988833 28 C 10.013031 10.904580 10.627077 9.395077 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319238 30 C 10.267457 11.363519 11.376711 10.291148 9.073515 31 C 8.911919 10.034643 10.110672 9.076485 7.823902 32 H 7.867488 8.299757 8.023407 7.273175 6.785185 33 H 9.013149 9.971210 10.031270 9.140909 8.092067 34 H 5.029530 5.920310 5.767780 4.661057 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940054 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084695 41 H 8.173962 8.951183 8.567421 7.305166 6.340694 42 H 11.858642 12.838864 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956587 44 H 7.008893 8.164276 8.484997 7.726837 6.498064 45 H 5.334525 6.432030 6.740162 6.042641 4.862034 46 H 6.414540 7.393458 7.255439 6.088989 4.861676 47 H 6.811018 7.960332 8.092213 7.109939 5.798121 48 H 7.817978 8.910325 8.888739 7.764259 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411237 6.186113 6.971233 7.045927 33 H 3.029895 3.510060 3.877447 3.859463 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446618 11.099602 10.462015 38 H 9.975138 10.539331 11.924617 12.764095 12.310550 39 H 8.075058 8.096467 9.378560 10.519682 10.509935 40 H 5.840171 6.067126 7.410108 8.421897 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257615 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362672 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937442 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733379 8.487896 5.171034 5.219397 37 H 9.082573 8.327741 9.187007 5.558392 6.815493 38 H 10.966875 9.048688 10.807319 6.942561 8.936772 39 H 9.374149 7.326332 9.422429 4.961486 8.060639 40 H 7.073698 6.437738 7.516884 2.702938 5.604249 41 H 3.371253 5.057001 4.095722 3.176297 4.531471 42 H 3.392062 7.728158 4.621494 6.934235 6.071580 43 H 2.137780 7.850288 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055820 46 H 4.260039 7.310675 6.159213 2.615239 3.063802 47 H 4.433247 8.530170 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731751 9.991237 7.242790 5.377133 42 H 11.087191 12.184125 13.834674 11.494206 9.442593 43 H 9.715101 11.114751 13.068663 11.478344 9.188131 44 H 5.965646 7.011455 8.965208 8.253511 6.074783 45 H 4.771471 5.428483 7.244057 6.627518 4.575450 46 H 5.813916 6.860718 8.424548 6.308423 3.967538 47 H 5.432665 7.011775 8.900370 7.515198 5.116865 48 H 6.732064 8.111576 9.907311 8.017841 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455026 6.092635 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.586000 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574920866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030847827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2428 95. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000243 -0.000002992 -0.000001910 2 9 -0.000000528 -0.000001595 -0.000000907 3 9 0.000002068 0.000002614 0.000001317 4 8 0.000000608 0.000000716 0.000000462 5 7 -0.000001909 0.000000622 0.000000825 6 7 -0.000002408 0.000001534 0.000001343 7 7 -0.000002852 0.000002268 0.000001893 8 7 0.000000469 -0.000000888 -0.000000611 9 7 0.000000161 0.000001994 0.000001274 10 6 -0.000002703 0.000002190 0.000001884 11 6 -0.000002401 0.000001092 0.000001071 12 6 -0.000001403 -0.000000263 0.000000058 13 6 0.000000076 -0.000000214 -0.000000113 14 6 0.000000771 -0.000001280 -0.000000980 15 6 0.000002295 -0.000001212 -0.000001192 16 6 0.000000404 -0.000001594 -0.000001060 17 6 -0.000000302 -0.000002578 -0.000001501 18 6 0.000000036 -0.000001372 -0.000000944 19 6 0.000000115 0.000001406 0.000000897 20 6 0.000000021 -0.000000661 -0.000000476 21 6 -0.000000682 -0.000001067 -0.000000496 22 6 -0.000000792 -0.000000303 -0.000000081 23 6 0.000000153 0.000000700 0.000000412 24 6 0.000000818 0.000001117 0.000000515 25 6 0.000000758 0.000000447 0.000000130 26 6 0.000000515 0.000000157 -0.000000016 27 6 0.000001097 0.000001255 0.000000639 28 6 0.000001567 0.000001549 0.000000657 29 6 0.000001089 0.000000840 0.000000363 30 6 0.000000394 -0.000000223 -0.000000206 31 6 0.000000235 -0.000000587 -0.000000400 32 1 -0.000002999 0.000003059 0.000002484 33 1 -0.000002289 0.000000674 0.000000833 34 1 0.000000518 0.000000518 0.000000103 35 1 0.000000371 -0.000001999 -0.000001323 36 1 -0.000000734 -0.000003129 -0.000001875 37 1 -0.000001291 -0.000001884 -0.000000961 38 1 -0.000001231 -0.000000665 -0.000000196 39 1 0.000001396 0.000001953 0.000000987 40 1 0.000001344 0.000000712 0.000000242 41 1 0.000001459 0.000001835 0.000000905 42 1 0.000001368 0.000001120 0.000000457 43 1 0.000000159 -0.000000835 -0.000000563 44 1 -0.000001824 -0.000001033 -0.000000292 45 1 -0.000001708 -0.000000660 -0.000000131 46 1 0.000002708 -0.000000436 -0.000000749 47 1 0.000002734 -0.000001925 -0.000001702 48 1 0.000002594 -0.000000976 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000028 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 4.55D-13 DEPred=-5.29D-12 R=-8.60D-02 Trust test=-8.60D-02 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.42183284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.896344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464216 9.475795 0.054679 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082884 11.160498 5.095212 6 7 0 2.109124 10.876171 5.923581 7 7 0 2.699894 12.491247 4.453086 8 7 0 -0.529462 7.361483 6.476717 9 7 0 3.814894 4.263600 11.912353 10 6 0 3.051021 11.701023 5.500400 11 6 0 1.453064 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447589 16 6 0 -1.519711 7.874380 5.800286 17 6 0 -2.201390 7.296836 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735897 11.210894 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089881 6.417063 10.052482 22 6 0 0.857218 5.852480 10.892012 23 6 0 2.034408 5.315563 10.349295 24 6 0 2.251695 5.350580 8.964498 25 6 0 1.295010 5.914474 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350981 9.800102 0.739058 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926074 0.851647 31 6 0 -0.893630 10.448152 2.145099 32 1 0 4.024541 11.737370 5.970455 33 1 0 0.791183 12.502606 3.462576 34 1 0 0.849607 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125577 36 1 0 -2.739527 7.104584 8.979825 37 1 0 -0.985651 6.851667 10.484771 38 1 0 0.697442 5.832019 11.965095 39 1 0 3.163582 4.934090 8.548901 40 1 0 1.454377 5.936706 7.061480 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543989 10.955177 -0.885125 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975083 11.056998 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273880 6.495023 3.601592 48 1 0 -1.346512 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414365 3.857456 5.491199 2.828174 0.000000 6 N 5.918656 5.158681 6.044101 3.047590 1.349150 7 N 7.604251 5.267286 5.338022 4.417402 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918358 10.074944 10 C 7.199025 5.799416 5.912010 3.990904 2.080843 11 C 6.558812 3.964829 5.037615 3.754209 1.344717 12 C 4.052409 3.005694 5.794461 2.422955 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744833 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302495 9.520254 4.940033 5.875120 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184067 11.505281 12.133928 7.885543 9.078208 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667910 10.762682 5.995799 6.960610 22 C 6.075046 9.888374 11.539438 6.874203 7.863134 23 C 6.759568 10.151874 11.111768 6.676145 7.916695 24 C 6.290302 9.249893 9.820766 5.529114 7.077616 25 C 4.973004 7.936143 8.906642 4.399953 6.066387 26 C 5.254860 2.375945 3.627894 2.357729 2.957916 27 C 6.423559 3.626400 2.351194 2.647352 3.572530 28 C 7.602522 4.082106 1.346418 4.033787 4.571502 29 C 7.848565 3.620325 2.355970 4.946637 5.045410 30 C 6.926737 2.346904 3.614158 4.797022 4.627956 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994048 6.873611 6.522710 4.708324 3.122847 33 H 6.728623 3.344511 4.855346 4.247149 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105286 36 H 2.451017 7.214656 10.599991 6.001379 6.793489 37 H 4.426876 8.677924 11.294886 6.499524 7.203625 38 H 6.776609 10.749753 12.580008 7.892969 8.702675 39 H 7.115644 9.692809 9.657536 5.724746 7.417913 40 H 4.911215 7.321510 7.914555 3.567123 5.593945 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008077 43 H 7.368713 2.559799 4.514153 5.767061 5.364676 44 H 4.108312 2.313098 6.128543 3.364951 2.072361 45 H 3.472939 3.844873 6.735547 2.717477 2.046572 46 H 4.221830 4.646544 5.538142 2.604293 5.144470 47 H 3.518552 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475039 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429574 6.390485 0.000000 9 N 9.083013 11.161454 7.616853 0.000000 10 C 1.321603 1.358164 5.710049 9.849462 0.000000 11 C 2.203381 1.322076 5.622084 11.240225 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968645 17 C 5.997134 8.001862 2.305017 7.760174 7.317597 18 C 5.207981 7.321512 1.376173 6.856096 6.512294 19 C 8.153588 10.291420 6.471179 1.163359 9.006884 20 C 5.575668 7.805383 2.454857 5.389448 6.798397 21 C 6.462747 8.719621 3.724414 4.831541 7.648984 22 C 7.175656 9.430188 4.867731 3.509057 8.251527 23 C 7.107241 9.311207 5.075045 2.592278 8.082040 24 C 6.308696 8.458300 4.238823 3.509268 7.277845 25 C 5.492534 7.666683 2.858267 4.832168 6.595792 26 C 3.956536 4.229988 4.394268 11.252934 4.540617 27 C 4.285098 4.257642 5.156893 11.401963 4.591678 28 C 5.349018 4.780778 6.511810 12.710871 5.401298 29 C 6.049641 5.253078 7.185872 13.809298 6.093146 30 C 5.821934 5.226264 6.663021 13.695086 6.053951 31 C 4.845272 4.734391 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335900 9.550253 1.081672 33 H 3.230915 2.150446 6.104121 12.182889 3.146765 34 H 3.244094 4.993181 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861116 8.893526 3.349020 7.722134 8.170930 37 H 6.824860 9.042639 4.066020 5.637492 8.040829 38 H 7.996011 10.236474 5.828109 3.490161 9.043054 39 H 6.581224 8.608213 4.881061 3.490927 7.422763 40 H 5.110951 7.163591 2.511485 5.648211 6.181714 41 H 4.071561 4.329650 4.902119 10.586250 4.387283 42 H 6.986728 5.958518 8.262182 14.807142 6.900466 43 H 6.627066 5.915887 7.425731 14.613903 6.837935 44 H 3.262781 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579968 6.576259 47 H 6.617916 7.836974 3.472764 10.541402 7.685211 48 H 6.028821 6.809968 4.157435 11.270753 6.880028 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544877 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505720 1.501887 2.481021 17 C 7.162902 4.732665 4.781257 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281986 8.883464 8.850535 8.888887 9.227828 20 C 7.321849 5.299508 5.225500 4.916065 5.463556 21 C 8.296077 6.323463 6.462051 6.129624 6.763635 22 C 9.167530 7.399499 7.522737 7.323846 7.871838 23 C 9.170482 7.597957 7.554992 7.514544 7.902721 24 C 8.299178 6.772818 6.532830 6.569519 6.830930 25 C 7.332754 5.582685 5.284209 5.209738 5.523341 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688096 28 C 4.185644 4.691622 3.804264 4.784177 4.697606 29 C 4.493847 5.048853 4.347037 5.135731 5.138073 30 C 4.199802 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365936 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685943 5.840074 4.953262 5.697627 37 H 8.535388 6.468700 6.753626 6.299213 7.052408 38 H 9.998895 8.254139 8.482640 8.257796 8.857622 39 H 8.556042 7.242471 6.880330 7.045018 7.164371 40 H 6.799371 5.117484 4.578745 4.582176 4.735841 41 H 3.864713 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189482 6.109392 43 H 4.862904 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188322 46 H 5.988891 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750647 8.692783 29 C 6.577139 8.977075 8.523887 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759466 7.928160 7.032793 8.803412 7.107639 33 H 5.676759 7.563833 7.156547 11.194099 8.009232 34 H 2.412188 4.131126 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862352 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767014 4.026899 2.681409 4.593269 2.153017 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510145 8.765872 8.639110 13.541961 9.826087 44 H 3.358999 5.079777 4.953019 9.799768 6.063345 45 H 2.559325 3.872743 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532624 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396808 10.189071 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967890 8.999528 8.949005 7.849215 6.649385 27 C 8.626741 9.520295 9.268237 8.057031 6.988828 28 C 10.013038 10.904586 10.627080 9.395073 8.353979 29 C 10.780089 11.772776 11.621965 10.443726 9.319233 30 C 10.267462 11.363524 11.376712 10.291144 9.073511 31 C 8.911925 10.034648 10.110673 9.076481 7.823898 32 H 7.867470 8.299734 8.023370 7.273126 6.785140 33 H 9.013156 9.971211 10.031256 9.140882 8.092042 34 H 5.029535 5.920315 5.767781 4.661054 3.470600 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173968 8.951190 8.567423 7.305162 6.340689 42 H 11.858648 12.838870 12.658546 11.460491 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956583 44 H 7.008905 8.164285 8.484998 7.726830 6.498058 45 H 5.334535 6.432038 6.740162 6.042633 4.862025 46 H 6.414539 7.393459 7.255444 6.088996 4.861683 47 H 6.811014 7.960330 8.092216 7.109946 5.798129 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506542 5.411265 6.186150 6.971269 7.045955 33 H 3.029882 3.510039 3.877429 3.859455 3.416730 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272326 9.073231 10.446629 11.099612 10.462025 38 H 9.975146 10.539341 11.924626 12.764103 12.310558 39 H 8.075051 8.096459 9.378553 10.519675 10.509928 40 H 5.840161 6.067115 7.410097 8.421888 8.264983 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207649 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362691 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986969 4.937425 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829448 8.733363 8.487909 5.171035 5.219397 37 H 9.082582 8.327735 9.187028 5.558401 6.815496 38 H 10.966883 9.048672 10.807329 6.942568 8.936774 39 H 9.374141 7.326271 9.422389 4.961480 8.060638 40 H 7.073689 6.437684 7.516846 2.702925 5.604247 41 H 3.371253 5.057027 4.095697 3.176298 4.531469 42 H 3.392062 7.728198 4.621487 6.934235 6.071578 43 H 2.137780 7.850315 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055816 46 H 4.260038 7.310676 6.159200 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861944 2.517265 48 H 3.079506 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757396 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731762 9.991247 7.242782 5.377121 42 H 11.087190 12.184134 13.834683 11.494199 9.442584 43 H 9.715102 11.114760 13.068670 11.478337 9.188123 44 H 5.965657 7.011475 8.965221 8.253499 6.074770 45 H 4.771475 5.428500 7.244069 6.627505 4.575432 46 H 5.813913 6.860716 8.424548 6.308432 3.967549 47 H 5.432659 7.011767 8.900366 7.515209 5.116878 48 H 6.732061 8.111575 9.907311 8.017848 5.634454 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523812 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925604 6.014276 4.911071 4.845061 48 H 3.563133 5.188301 4.585999 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574228731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030155931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2252 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3139 1606. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000189 -0.000003037 -0.000001842 2 9 -0.000000491 -0.000001614 -0.000000953 3 9 0.000002150 0.000002609 0.000001270 4 8 0.000000650 0.000000778 0.000000276 5 7 -0.000002194 0.000000776 0.000000745 6 7 -0.000002069 0.000001332 0.000001306 7 7 -0.000002836 0.000002040 0.000001844 8 7 0.000000422 -0.000000890 -0.000000655 9 7 0.000000085 0.000002024 0.000001201 10 6 -0.000002738 0.000002425 0.000001976 11 6 -0.000002337 0.000001191 0.000001187 12 6 -0.000001463 -0.000000466 -0.000000021 13 6 0.000000175 -0.000000132 -0.000000143 14 6 0.000000752 -0.000001319 -0.000000946 15 6 0.000002297 -0.000001103 -0.000001082 16 6 0.000000319 -0.000001654 -0.000001141 17 6 -0.000000403 -0.000002508 -0.000001608 18 6 -0.000000003 -0.000001395 -0.000000795 19 6 0.000000265 0.000001354 0.000001012 20 6 0.000000037 -0.000000664 -0.000000388 21 6 -0.000000707 -0.000001011 -0.000000615 22 6 -0.000000640 -0.000000369 -0.000000116 23 6 -0.000000022 0.000000764 0.000000434 24 6 0.000000797 0.000001110 0.000000506 25 6 0.000000757 0.000000410 0.000000129 26 6 0.000000490 0.000000176 0.000000057 27 6 0.000001253 0.000001236 0.000000532 28 6 0.000001358 0.000001585 0.000000812 29 6 0.000001146 0.000000839 0.000000323 30 6 0.000000504 -0.000000252 -0.000000255 31 6 0.000000067 -0.000000509 -0.000000366 32 1 -0.000003019 0.000003059 0.000002456 33 1 -0.000002313 0.000000691 0.000000848 34 1 0.000000583 0.000000392 0.000000277 35 1 0.000000334 -0.000001984 -0.000001332 36 1 -0.000000655 -0.000003137 -0.000001875 37 1 -0.000001284 -0.000001856 -0.000000961 38 1 -0.000001213 -0.000000653 -0.000000192 39 1 0.000001388 0.000001929 0.000001007 40 1 0.000001328 0.000000713 0.000000210 41 1 0.000001450 0.000001833 0.000000920 42 1 0.000001353 0.000001117 0.000000493 43 1 0.000000140 -0.000000840 -0.000000553 44 1 -0.000001852 -0.000001017 -0.000000369 45 1 -0.000001710 -0.000000597 -0.000000062 46 1 0.000002717 -0.000000444 -0.000000755 47 1 0.000002723 -0.000001955 -0.000001716 48 1 0.000002599 -0.000000973 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000029 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -5.46D-12 DEPred=-4.90D-12 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.42685760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.758432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984565 6.706578 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464229 9.475805 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082878 11.160503 5.095207 6 7 0 2.109130 10.876174 5.923562 7 7 0 2.699873 12.491266 4.453074 8 7 0 -0.529463 7.361478 6.476718 9 7 0 3.814890 4.263587 11.912350 10 6 0 3.051017 11.701036 5.500377 11 6 0 1.453043 12.115846 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322158 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296841 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735886 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034405 5.315555 10.349294 24 6 0 2.251683 5.350557 8.964496 25 6 0 1.295000 5.914454 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350991 9.800107 0.739065 29 6 0 0.394721 10.599316 0.128563 30 6 0 -0.748825 10.926073 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737384 5.970420 33 1 0 0.791150 12.502624 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104592 8.979830 37 1 0 -0.985637 6.851693 10.484775 38 1 0 0.697455 5.832041 11.965099 39 1 0 3.163564 4.934053 8.548897 40 1 0 1.454360 5.936675 7.061478 41 1 0 1.972800 8.705786 2.481433 42 1 0 0.544001 10.955182 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975088 11.056991 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498530 6.482906 3.651315 47 1 0 -2.273876 6.495019 3.601592 48 1 0 -1.346507 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414361 3.857451 5.491189 2.828180 0.000000 6 N 5.918663 5.158675 6.044070 3.047586 1.349151 7 N 7.604247 5.267273 5.338007 4.417414 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352104 9 N 9.344814 12.619547 13.022889 8.918357 10.074958 10 C 7.199029 5.799405 5.911978 3.990907 2.080843 11 C 6.558804 3.964817 5.037616 3.754224 1.344717 12 C 4.052404 3.005696 5.794458 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744837 3.802890 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302492 9.520255 4.940031 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293927 19 C 8.184067 11.505282 12.133924 7.885542 9.078222 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667905 10.762676 5.995793 6.960608 22 C 6.075047 9.888371 11.539432 6.874197 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249897 9.820769 5.529118 7.077639 25 C 4.973003 7.936147 8.906646 4.399959 6.066410 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602523 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873600 6.522667 4.708325 3.122848 33 H 6.728608 3.344498 4.855367 4.247169 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214653 10.599992 6.001378 6.793488 37 H 4.426878 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579998 7.892962 8.702670 39 H 7.115643 9.692816 9.657544 5.724755 7.417945 40 H 4.911213 7.321517 7.914566 3.567136 5.593979 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108299 2.313100 6.128543 3.364951 2.072361 45 H 3.472937 3.844878 6.735543 2.717476 2.046572 46 H 4.221834 4.646542 5.538149 2.604292 5.144472 47 H 3.518559 4.379206 6.626857 3.933374 5.938470 48 H 4.646111 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429587 6.390499 0.000000 9 N 9.083034 11.161487 7.616852 0.000000 10 C 1.321603 1.358164 5.710065 9.849495 0.000000 11 C 2.203381 1.322076 5.622094 11.240247 2.086644 12 C 2.430593 3.595027 3.343744 9.959107 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879927 5.968653 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207995 7.321524 1.376173 6.856095 6.512310 19 C 8.153609 10.291451 6.471178 1.163359 9.006916 20 C 5.575686 7.805401 2.454857 5.389448 6.798419 21 C 6.462754 8.719627 3.724413 4.831542 7.648995 22 C 7.175666 9.430199 4.867730 3.509058 8.251543 23 C 7.107262 9.311235 5.075044 2.592278 8.082071 24 C 6.308728 8.458341 4.238823 3.509268 7.277887 25 C 5.492565 7.666721 2.858268 4.832168 6.595832 26 C 3.956521 4.229980 4.394268 11.252933 4.540603 27 C 4.285075 4.257634 5.156894 11.401960 4.591657 28 C 5.348991 4.780762 6.511810 12.710868 5.401269 29 C 6.049616 5.253056 7.185873 13.809296 6.093117 30 C 5.821915 5.226243 6.663021 13.695084 6.053928 31 C 4.845259 4.734376 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335918 9.550295 1.081672 33 H 3.230915 2.150446 6.104128 12.182908 3.146765 34 H 3.244098 4.993196 1.871397 8.084035 4.359061 35 H 5.084491 6.084801 3.317761 10.924846 6.118858 36 H 6.861127 8.893527 3.349020 7.722133 8.170940 37 H 6.824859 9.042632 4.066018 5.637493 8.040829 38 H 7.996016 10.236478 5.828107 3.490162 9.043063 39 H 6.581262 8.608267 4.881062 3.490926 7.422816 40 H 5.110990 7.163640 2.511486 5.648211 6.181764 41 H 4.071537 4.329649 4.902120 10.586247 4.387265 42 H 6.986702 5.958493 8.262183 14.807140 6.900434 43 H 6.627049 5.915863 7.425732 14.613902 6.837912 44 H 3.262783 3.967371 4.052492 10.891576 4.125059 45 H 2.527676 4.201175 2.745725 9.134521 3.762868 46 H 5.591404 6.853685 2.959011 9.579962 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809966 4.157433 11.270748 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620007 4.331805 4.226513 3.661932 4.345186 19 C 10.282006 8.883466 8.850534 8.888886 9.227824 20 C 7.321860 5.299508 5.225499 4.916064 5.463555 21 C 8.296076 6.323455 6.462045 6.129622 6.763635 22 C 9.167534 7.399492 7.522732 7.323844 7.871838 23 C 9.170500 7.597959 7.554992 7.514543 7.902718 24 C 8.299209 6.772827 6.532834 6.569519 6.830924 25 C 7.332783 5.582695 5.284214 5.209738 5.523336 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697611 29 C 4.493838 5.048851 4.347037 5.135733 5.138077 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551190 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821453 34 H 4.365951 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081201 5.685937 5.840072 4.953262 5.697631 37 H 8.535374 6.468684 6.753616 6.299210 7.052410 38 H 9.998891 8.254128 8.482632 8.257794 8.857622 39 H 8.556085 7.242487 6.880338 7.045018 7.164364 40 H 6.799412 5.117502 4.578756 4.582177 4.735832 41 H 3.864722 3.802703 2.723000 3.875161 3.838159 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759476 7.928176 7.032814 8.803453 7.107667 33 H 5.676758 7.563824 7.156548 11.194116 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510145 8.765871 8.639109 13.541961 9.826087 44 H 3.358993 5.079766 4.953012 9.799768 6.063341 45 H 2.559328 3.872739 3.486409 8.044743 4.415802 46 H 2.756281 4.797673 4.168665 8.517683 5.050024 47 H 2.702897 4.532629 4.420900 9.432833 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849219 6.649390 27 C 8.626734 9.520289 9.268235 8.057034 6.988832 28 C 10.013031 10.904580 10.627077 9.395077 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291148 9.073515 31 C 8.911919 10.034643 10.110672 9.076485 7.823902 32 H 7.867488 8.299758 8.023408 7.273176 6.785185 33 H 9.013150 9.971211 10.031270 9.140909 8.092067 34 H 5.029530 5.920310 5.767780 4.661057 3.470605 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940054 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567421 7.305166 6.340694 42 H 11.858642 12.838864 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956586 44 H 7.008893 8.164276 8.484997 7.726837 6.498064 45 H 5.334525 6.432030 6.740162 6.042641 4.862034 46 H 6.414539 7.393458 7.255439 6.088989 4.861676 47 H 6.811018 7.960332 8.092213 7.109938 5.798121 48 H 7.817978 8.910325 8.888739 7.764259 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411237 6.186113 6.971233 7.045927 33 H 3.029894 3.510060 3.877446 3.859463 3.416728 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446618 11.099602 10.462015 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075058 8.096467 9.378560 10.519682 10.509935 40 H 5.840171 6.067126 7.410108 8.421897 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908332 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413908 46 H 3.330016 3.685459 4.785995 5.491129 5.257615 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362672 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986978 4.937442 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733380 8.487896 5.171034 5.219397 37 H 9.082573 8.327741 9.187008 5.558393 6.815493 38 H 10.966876 9.048689 10.807320 6.942561 8.936772 39 H 9.374149 7.326332 9.422429 4.961486 8.060639 40 H 7.073698 6.437738 7.516884 2.702938 5.604249 41 H 3.371253 5.057001 4.095722 3.176298 4.531471 42 H 3.392062 7.728158 4.621494 6.934235 6.071580 43 H 2.137780 7.850288 3.939585 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055820 46 H 4.260039 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991237 7.242790 5.377133 42 H 11.087190 12.184125 13.834674 11.494206 9.442593 43 H 9.715101 11.114751 13.068663 11.478344 9.188130 44 H 5.965646 7.011455 8.965208 8.253511 6.074783 45 H 4.771471 5.428483 7.244057 6.627518 4.575450 46 H 5.813916 6.860718 8.424548 6.308422 3.967538 47 H 5.432665 7.011775 8.900370 7.515198 5.116865 48 H 6.732064 8.111576 9.907311 8.017841 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539566 7.164288 6.067820 1.773146 0.000000 46 H 3.523818 6.455025 6.092635 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.586000 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574630272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030557233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2836 2429. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000227 -0.000003000 -0.000001912 2 9 -0.000000524 -0.000001594 -0.000000907 3 9 0.000002069 0.000002611 0.000001314 4 8 0.000000612 0.000000724 0.000000452 5 7 -0.000001921 0.000000698 0.000000741 6 7 -0.000002342 0.000001521 0.000001397 7 7 -0.000002939 0.000002267 0.000001825 8 7 0.000000485 -0.000000889 -0.000000618 9 7 0.000000189 0.000001977 0.000001298 10 6 -0.000002717 0.000002142 0.000001949 11 6 -0.000002375 0.000001102 0.000001071 12 6 -0.000001413 -0.000000286 0.000000057 13 6 0.000000084 -0.000000213 -0.000000110 14 6 0.000000771 -0.000001281 -0.000000978 15 6 0.000002296 -0.000001211 -0.000001189 16 6 0.000000368 -0.000001579 -0.000001075 17 6 -0.000000312 -0.000002573 -0.000001515 18 6 0.000000022 -0.000001375 -0.000000922 19 6 -0.000000074 0.000001519 0.000000729 20 6 0.000000026 -0.000000660 -0.000000478 21 6 -0.000000655 -0.000001086 -0.000000465 22 6 -0.000000658 -0.000000369 -0.000000122 23 6 0.000000182 0.000000683 0.000000454 24 6 0.000000812 0.000001109 0.000000657 25 6 0.000000795 0.000000428 0.000000151 26 6 0.000000515 0.000000162 -0.000000015 27 6 0.000001104 0.000001255 0.000000631 28 6 0.000001554 0.000001552 0.000000663 29 6 0.000001097 0.000000835 0.000000362 30 6 0.000000401 -0.000000223 -0.000000214 31 6 0.000000228 -0.000000586 -0.000000391 32 1 -0.000002989 0.000003064 0.000002490 33 1 -0.000002270 0.000000658 0.000000853 34 1 0.000000517 0.000000514 0.000000112 35 1 0.000000372 -0.000002000 -0.000001322 36 1 -0.000000735 -0.000003132 -0.000001869 37 1 -0.000001309 -0.000001883 -0.000000959 38 1 -0.000001241 -0.000000666 -0.000000225 39 1 0.000001376 0.000001973 0.000000987 40 1 0.000001345 0.000000720 0.000000227 41 1 0.000001456 0.000001835 0.000000906 42 1 0.000001366 0.000001119 0.000000459 43 1 0.000000158 -0.000000834 -0.000000562 44 1 -0.000001825 -0.000001031 -0.000000294 45 1 -0.000001708 -0.000000658 -0.000000126 46 1 0.000002708 -0.000000436 -0.000000749 47 1 0.000002733 -0.000001927 -0.000001702 48 1 0.000002594 -0.000000976 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000035 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -1.68D-11 DEPred=-4.76D-12 R= 3.54D+00 Trust test= 3.54D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.59916714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 -0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D12 -3.05390 -0.00000 0.00000 -0.00000 -0.00000 -3.05390 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09594 D14 -1.55407 -0.00000 0.00000 -0.00002 -0.00002 -1.55409 D15 2.58968 -0.00000 0.00000 -0.00002 -0.00002 2.58966 D16 0.54082 -0.00000 0.00000 -0.00002 -0.00002 0.54080 D17 1.48017 -0.00000 0.00000 -0.00001 -0.00001 1.48015 D18 -0.65926 -0.00000 0.00000 -0.00002 -0.00002 -0.65928 D19 -2.70813 -0.00000 0.00000 -0.00002 -0.00002 -2.70815 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13477 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00000 0.00000 0.00000 0.00665 D25 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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-1.06517 -0.00000 0.00000 -0.00000 -0.00000 -1.06518 D48 -0.03446 0.00000 0.00000 0.00001 0.00001 -0.03445 D49 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 D50 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 D51 -1.06200 -0.00000 0.00000 0.00000 0.00000 -1.06200 D52 -2.14170 0.00000 0.00000 0.00001 0.00001 -2.14170 D53 1.03892 0.00000 0.00000 0.00000 0.00000 1.03892 D54 1.00601 0.00000 0.00000 -0.00000 -0.00000 1.00601 D55 3.10247 0.00000 0.00000 -0.00000 -0.00000 3.10247 D56 -1.08634 -0.00000 0.00000 -0.00000 -0.00000 -1.08634 D57 -1.11341 0.00000 0.00000 -0.00000 -0.00000 -1.11341 D58 0.98306 -0.00000 0.00000 -0.00000 -0.00000 0.98306 D59 3.07743 -0.00000 0.00000 -0.00000 -0.00000 3.07743 D60 3.09219 0.00000 0.00000 -0.00000 -0.00000 3.09219 D61 -1.09453 0.00000 0.00000 -0.00000 -0.00000 -1.09453 D62 0.99985 -0.00000 0.00000 -0.00000 -0.00000 0.99985 D63 2.33840 0.00000 0.00000 0.00001 0.00001 2.33841 D64 -0.80512 0.00000 0.00000 0.00000 0.00000 -0.80511 D65 -1.81005 0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.089431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984559 6.706575 2 9 0 -2.013902 10.796827 2.824171 3 9 0 2.464211 9.475790 0.054676 4 8 0 1.049263 8.394193 4.507853 5 7 0 1.082886 11.160498 5.095212 6 7 0 2.109123 10.876172 5.923586 7 7 0 2.699900 12.491242 4.453087 8 7 0 -0.529462 7.361485 6.476718 9 7 0 3.814895 4.263602 11.912353 10 6 0 3.051023 11.701021 5.500404 11 6 0 1.453070 12.115827 4.224251 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387621 8.322163 4.372803 15 6 0 -1.376698 7.099895 3.447590 16 6 0 -1.519711 7.874382 5.800287 17 6 0 -2.201391 7.296834 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735899 11.210895 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089885 6.417056 10.052482 22 6 0 0.857215 5.852474 10.892011 23 6 0 2.034409 5.315565 10.349295 24 6 0 2.251699 5.350590 8.964500 25 6 0 1.295014 5.914483 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394709 10.599310 0.128557 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024541 11.737368 5.970462 33 1 0 0.791192 12.502600 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104580 8.979824 37 1 0 -0.985658 6.851653 10.484770 38 1 0 0.697436 5.832006 11.965094 39 1 0 3.163590 4.934105 8.548902 40 1 0 1.454384 5.936720 7.061482 41 1 0 1.972790 8.705779 2.481423 42 1 0 0.543986 10.955174 -0.885127 43 1 0 -1.529221 11.547652 0.425439 44 1 0 -0.975081 11.057001 4.874436 45 1 0 -0.276062 10.079115 6.177952 46 1 0 -0.498535 6.482910 3.651312 47 1 0 -2.273881 6.495026 3.601593 48 1 0 -1.346514 7.412872 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414367 3.857457 5.491203 2.828173 0.000000 6 N 5.918657 5.158682 6.044110 3.047592 1.349151 7 N 7.604253 5.267289 5.338026 4.417398 2.190419 8 N 2.553787 5.229362 7.394254 2.726772 4.352094 9 N 9.344814 12.619546 13.022894 8.918359 10.074942 10 C 7.199026 5.799418 5.912019 3.990903 2.080843 11 C 6.558816 3.964830 5.037615 3.754204 1.344717 12 C 4.052412 3.005694 5.794462 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744831 3.802893 5.648835 2.946974 5.025208 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302496 9.520254 4.940033 5.875122 18 C 2.541726 6.310524 8.754308 4.025745 5.293921 19 C 8.184067 11.505281 12.133928 7.885543 9.078206 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667913 10.762685 5.995802 6.960615 22 C 6.075046 9.888376 11.539441 6.874206 7.863138 23 C 6.759568 10.151874 11.111768 6.676145 7.916693 24 C 6.290302 9.249891 9.820764 5.529112 7.077609 25 C 4.973004 7.936141 8.906639 4.399950 6.066380 26 C 5.254860 2.375945 3.627894 2.357730 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571505 29 C 7.848565 3.620325 2.355970 4.946637 5.045412 30 C 6.926738 2.346904 3.614158 4.797022 4.627958 31 C 5.594080 1.355625 4.073139 3.684589 3.621771 32 H 7.994048 6.873613 6.522722 4.708325 3.122847 33 H 6.728627 3.344513 4.855340 4.247143 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237578 35 H 2.859032 2.265176 6.244492 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793492 37 H 4.426876 8.677929 11.294891 6.499529 7.203635 38 H 6.776609 10.749756 12.580013 7.892973 8.702682 39 H 7.115645 9.692805 9.657532 5.724742 7.417902 40 H 4.911216 7.321506 7.914550 3.567116 5.593932 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887386 4.508521 2.599822 5.991508 6.008080 43 H 7.368714 2.559799 4.514153 5.767061 5.364678 44 H 4.108316 2.313098 6.128544 3.364951 2.072362 45 H 3.472942 3.844873 6.735549 2.717477 2.046571 46 H 4.221828 4.646545 5.538139 2.604293 5.144469 47 H 3.518549 4.379209 6.626847 3.933374 5.938469 48 H 4.646106 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429572 6.390482 0.000000 9 N 9.083010 11.161448 7.616853 0.000000 10 C 1.321603 1.358164 5.710046 9.849456 0.000000 11 C 2.203381 1.322076 5.622082 11.240221 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342520 2.936185 9.932448 4.233660 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704540 6.833469 3.156240 10.327120 6.707393 16 C 4.711091 6.398082 1.304307 8.879927 5.968643 17 C 5.997134 8.001863 2.305017 7.760174 7.317596 18 C 5.207980 7.321511 1.376174 6.856096 6.512292 19 C 8.153585 10.291414 6.471179 1.163359 9.006878 20 C 5.575666 7.805380 2.454857 5.389448 6.798394 21 C 6.462750 8.719625 3.724415 4.831541 7.648987 22 C 7.175658 9.430190 4.867731 3.509057 8.251529 23 C 7.107238 9.311202 5.075045 2.592278 8.082036 24 C 6.308688 8.458288 4.238822 3.509268 7.277833 25 C 5.492525 7.666672 2.858267 4.832168 6.595781 26 C 3.956540 4.229988 4.394268 11.252934 4.540621 27 C 4.285105 4.257644 5.156893 11.401964 4.591684 28 C 5.349025 4.780781 6.511809 12.710872 5.401305 29 C 6.049647 5.253082 7.185871 13.809299 6.093153 30 C 5.821939 5.226268 6.663021 13.695086 6.053957 31 C 4.845276 4.734394 5.331328 12.482713 5.328043 32 H 2.100639 2.150681 6.335897 9.550246 1.081672 33 H 3.230915 2.150446 6.104119 12.182885 3.146765 34 H 3.244094 4.993177 1.871395 8.084037 4.359048 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861116 8.893528 3.349020 7.722134 8.170931 37 H 6.824868 9.042649 4.066021 5.637492 8.040837 38 H 7.996017 10.236480 5.828109 3.490161 9.043059 39 H 6.581211 8.608195 4.881061 3.490927 7.422746 40 H 5.110936 7.163574 2.511484 5.648211 6.181697 41 H 4.071569 4.329651 4.902118 10.586251 4.387289 42 H 6.986735 5.958524 8.262182 14.807143 6.900474 43 H 6.627070 5.915892 7.425732 14.613903 6.837940 44 H 3.262780 3.967375 4.052496 10.891576 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591409 6.853676 2.959015 9.579969 6.576259 47 H 6.617916 7.836973 3.472764 10.541403 7.685211 48 H 6.028823 6.809968 4.157435 11.270754 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781258 3.914684 4.691802 18 C 6.620001 4.331808 4.226515 3.661933 4.345186 19 C 10.281982 8.883464 8.850535 8.888887 9.227829 20 C 7.321848 5.299509 5.225501 4.916065 5.463557 21 C 8.296082 6.323469 6.462055 6.129625 6.763635 22 C 9.167534 7.399503 7.522739 7.323847 7.871838 23 C 9.170479 7.597957 7.554993 7.514544 7.902722 24 C 8.299169 6.772814 6.532828 6.569519 6.830931 25 C 7.332745 5.582681 5.284207 5.209737 5.523343 26 C 3.187050 2.502835 1.520207 2.534757 3.001355 27 C 3.557962 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493848 5.048854 4.347037 5.135730 5.138071 30 C 4.199804 4.366738 3.844403 4.425715 4.666132 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596032 7.552776 33 H 1.080664 2.847510 3.526871 4.801229 5.821443 34 H 4.365932 2.663780 1.921353 2.471824 3.048570 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685946 5.840075 4.953261 5.697626 37 H 8.535398 6.468709 6.753632 6.299215 7.052407 38 H 9.998902 8.254145 8.482644 8.257798 8.857621 39 H 8.556028 7.242465 6.880326 7.045017 7.164373 40 H 6.799356 5.117476 4.578739 4.582175 4.735844 41 H 3.864711 3.802707 2.723001 3.875157 3.838152 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862907 5.049458 4.694525 5.099561 5.379518 44 H 2.727595 1.090503 2.193518 2.810900 4.225621 45 H 3.309840 1.091113 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172246 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692784 29 C 6.577139 8.977075 8.523888 12.808933 9.494790 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514052 6.830261 6.574604 11.406288 7.713078 32 H 6.759464 7.928159 7.032790 8.803405 7.107635 33 H 5.676759 7.563837 7.156548 11.194096 8.009231 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839397 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541962 9.826088 44 H 3.359001 5.079781 4.953021 9.799768 6.063346 45 H 2.559325 3.872745 3.486411 8.044743 4.415804 46 H 2.756281 4.797669 4.168665 8.517689 5.050027 47 H 2.702896 4.532622 4.420898 9.432837 5.596718 48 H 3.435155 5.726815 5.396808 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849213 6.649383 27 C 8.626744 9.520298 9.268238 8.057029 6.988825 28 C 10.013041 10.904589 10.627080 9.395071 8.353977 29 C 10.780092 11.772779 11.621965 10.443724 9.319231 30 C 10.267465 11.363527 11.376713 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823896 32 H 7.867472 8.299734 8.023364 7.273113 6.785128 33 H 9.013162 9.971215 10.031253 9.140873 8.092034 34 H 5.029538 5.920318 5.767782 4.661052 3.470597 35 H 6.797985 8.064120 8.383644 7.524491 6.151324 36 H 2.940051 4.261549 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951193 8.567424 7.305160 6.340686 42 H 11.858651 12.838873 12.658546 11.460489 10.359556 43 H 11.003394 12.152336 12.248318 11.207788 9.956581 44 H 7.008911 8.164290 8.484999 7.726828 6.498055 45 H 5.334540 6.432042 6.740162 6.042630 4.862021 46 H 6.414539 7.393459 7.255445 6.088999 4.861685 47 H 6.811012 7.960329 8.092217 7.109949 5.798132 48 H 7.817978 8.910326 8.888744 7.764266 6.488124 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411272 6.186160 6.971278 7.045961 33 H 3.029878 3.510033 3.877423 3.859451 3.416729 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272331 9.073236 10.446634 11.099617 10.462030 38 H 9.975151 10.539345 11.924631 12.764108 12.310562 39 H 8.075047 8.096455 9.378548 10.519671 10.509924 40 H 5.840156 6.067109 7.410092 8.421883 8.264979 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960763 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785988 5.491123 5.257612 47 H 4.009169 4.748929 5.679546 6.002375 5.433432 48 H 2.665079 3.207647 3.966904 4.283434 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362696 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986967 4.937420 0.000000 35 H 2.822265 7.099926 4.713166 3.478063 0.000000 36 H 7.829449 8.733362 8.487914 5.171036 5.219397 37 H 9.082587 8.327742 9.187039 5.558406 6.815498 38 H 10.966887 9.048676 10.807336 6.942572 8.936775 39 H 9.374138 7.326253 9.422376 4.961476 8.060637 40 H 7.073685 6.437666 7.516832 2.702918 5.604246 41 H 3.371253 5.057036 4.095690 3.176298 4.531468 42 H 3.392062 7.728208 4.621484 6.934235 6.071577 43 H 2.137780 7.850321 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683811 3.641946 2.564588 45 H 4.096521 4.613896 3.792837 2.552913 3.055815 46 H 4.260038 7.310678 6.159195 2.615241 3.063802 47 H 4.433247 8.530171 6.745736 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991251 7.242778 5.377115 42 H 11.087191 12.184140 13.834688 11.494195 9.442579 43 H 9.715103 11.114766 13.068675 11.478334 9.188119 44 H 5.965661 7.011485 8.965228 8.253494 6.074763 45 H 4.771479 5.428510 7.244076 6.627498 4.575424 46 H 5.813911 6.860715 8.424547 6.308435 3.967553 47 H 5.432655 7.011763 8.900363 7.515214 5.116884 48 H 6.732059 8.111574 9.907311 8.017850 5.634456 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067819 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911072 4.845060 48 H 3.563132 5.188299 4.585998 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573440317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029367588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3619 723. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000215 -0.000003032 -0.000001859 2 9 -0.000000462 -0.000001625 -0.000000970 3 9 0.000002177 0.000002605 0.000001247 4 8 0.000000632 0.000000790 0.000000247 5 7 -0.000002191 0.000000760 0.000000779 6 7 -0.000002084 0.000001369 0.000001191 7 7 -0.000002751 0.000002086 0.000001761 8 7 0.000000341 -0.000000865 -0.000000655 9 7 0.000000088 0.000002020 0.000001202 10 6 -0.000002772 0.000002373 0.000002099 11 6 -0.000002414 0.000001125 0.000001276 12 6 -0.000001440 -0.000000474 -0.000000028 13 6 0.000000205 -0.000000083 -0.000000169 14 6 0.000000731 -0.000001327 -0.000000927 15 6 0.000002304 -0.000001079 -0.000001060 16 6 0.000000386 -0.000001705 -0.000001109 17 6 -0.000000429 -0.000002501 -0.000001606 18 6 0.000000060 -0.000001395 -0.000000865 19 6 0.000000232 0.000001380 0.000000980 20 6 0.000000038 -0.000000667 -0.000000368 21 6 -0.000000727 -0.000000997 -0.000000629 22 6 -0.000000572 -0.000000403 -0.000000129 23 6 -0.000000017 0.000000755 0.000000474 24 6 0.000000780 0.000001117 0.000000525 25 6 0.000000773 0.000000396 0.000000118 26 6 0.000000471 0.000000185 0.000000061 27 6 0.000001243 0.000001239 0.000000547 28 6 0.000001347 0.000001570 0.000000856 29 6 0.000001140 0.000000856 0.000000292 30 6 0.000000501 -0.000000254 -0.000000241 31 6 0.000000062 -0.000000524 -0.000000324 32 1 -0.000002997 0.000003078 0.000002449 33 1 -0.000002320 0.000000706 0.000000826 34 1 0.000000609 0.000000364 0.000000307 35 1 0.000000331 -0.000001986 -0.000001336 36 1 -0.000000651 -0.000003146 -0.000001850 37 1 -0.000001293 -0.000001851 -0.000000964 38 1 -0.000001222 -0.000000651 -0.000000194 39 1 0.000001382 0.000001936 0.000001006 40 1 0.000001320 0.000000722 0.000000214 41 1 0.000001449 0.000001835 0.000000916 42 1 0.000001353 0.000001118 0.000000489 43 1 0.000000137 -0.000000839 -0.000000555 44 1 -0.000001854 -0.000001020 -0.000000383 45 1 -0.000001710 -0.000000573 -0.000000076 46 1 0.000002711 -0.000000444 -0.000000760 47 1 0.000002719 -0.000001967 -0.000001722 48 1 0.000002599 -0.000000977 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000032 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 2.32D-11 DEPred=-9.09D-12 R=-2.55D+00 Trust test=-2.55D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.63973545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 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 0.000013 0.000004 NO Predicted change in Energy=-5.072384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706577 2 9 0 -2.013901 10.796821 2.824169 3 9 0 2.464225 9.475801 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109129 10.876173 5.923567 7 7 0 2.699880 12.491260 4.453076 8 7 0 -0.529463 7.361480 6.476718 9 7 0 3.814891 4.263592 11.912351 10 6 0 3.051019 11.701031 5.500382 11 6 0 1.453050 12.115842 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376695 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296838 8.062146 18 6 0 -0.888186 7.035689 7.764751 19 6 0 3.015958 4.735890 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089878 6.417069 10.052484 22 6 0 0.857221 5.852485 10.892013 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251688 5.350568 8.964498 25 6 0 1.295004 5.914463 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323247 2.033710 28 6 0 1.350988 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024543 11.737379 5.970429 33 1 0 0.791161 12.502619 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956946 4.125578 36 1 0 -2.739526 7.104587 8.979828 37 1 0 -0.985644 6.851680 10.484773 38 1 0 0.697449 5.832030 11.965097 39 1 0 3.163572 4.934070 8.548899 40 1 0 1.454368 5.936690 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425439 44 1 0 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6.302494 9.520255 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078218 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667908 10.762678 5.995796 6.960611 22 C 6.075047 9.888373 11.539434 6.874200 7.863137 23 C 6.759568 10.151874 11.111765 6.676144 7.916704 24 C 6.290301 9.249895 9.820767 5.529116 7.077630 25 C 4.973003 7.936145 8.906643 4.399956 6.066401 26 C 5.254859 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602523 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045401 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594078 1.355625 4.073139 3.684588 3.621764 32 H 7.994055 6.873603 6.522679 4.708324 3.122848 33 H 6.728614 3.344502 4.855361 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001379 6.793490 37 H 4.426877 8.677920 11.294880 6.499518 7.203621 38 H 6.776610 10.749750 12.580002 7.892965 8.702675 39 H 7.115644 9.692812 9.657539 5.724750 7.417932 40 H 4.911214 7.321513 7.914560 3.567130 5.593965 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108305 2.313100 6.128543 3.364951 2.072361 45 H 3.472940 3.844877 6.735544 2.717477 2.046572 46 H 4.221832 4.646542 5.538146 2.604292 5.144472 47 H 3.518555 4.379206 6.626855 3.933374 5.938470 48 H 4.646109 3.475036 4.927585 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083028 11.161476 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849485 0.000000 11 C 2.203381 1.322076 5.622091 11.240240 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327116 6.707391 16 C 4.711099 6.398087 1.304306 8.879927 5.968651 17 C 5.997144 8.001866 2.305017 7.760174 7.317606 18 C 5.207992 7.321521 1.376173 6.856095 6.512306 19 C 8.153603 10.291441 6.471179 1.163359 9.006906 20 C 5.575682 7.805396 2.454857 5.389448 6.798413 21 C 6.462755 8.719629 3.724413 4.831542 7.648995 22 C 7.175666 9.430198 4.867730 3.509057 8.251541 23 C 7.107256 9.311227 5.075044 2.592278 8.082062 24 C 6.308716 8.458326 4.238823 3.509268 7.277872 25 C 5.492553 7.666707 2.858268 4.832167 6.595818 26 C 3.956525 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257636 5.156893 11.401961 4.591662 28 C 5.348998 4.780765 6.511810 12.710868 5.401277 29 C 6.049623 5.253061 7.185872 13.809296 6.093125 30 C 5.821921 5.226248 6.663021 13.695084 6.053934 31 C 4.845262 4.734380 5.331328 12.482712 5.328027 32 H 2.100639 2.150680 6.335913 9.550283 1.081672 33 H 3.230915 2.150446 6.104126 12.182902 3.146765 34 H 3.244097 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861126 8.893530 3.349020 7.722133 8.170940 37 H 6.824864 9.042639 4.066019 5.637492 8.040834 38 H 7.996019 10.236481 5.828108 3.490162 9.043064 39 H 6.581246 8.608246 4.881062 3.490926 7.422795 40 H 5.110974 7.163620 2.511485 5.648211 6.181744 41 H 4.071544 4.329649 4.902119 10.586247 4.387270 42 H 6.986709 5.958500 8.262183 14.807140 6.900442 43 H 6.627054 5.915869 7.425732 14.613902 6.837918 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134521 3.762867 46 H 5.591405 6.853682 2.959013 9.579965 6.576259 47 H 6.617916 7.836975 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157434 11.270750 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162901 4.732663 4.781256 3.914684 4.691805 18 C 6.620006 4.331807 4.226513 3.661933 4.345186 19 C 10.282000 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225499 4.916064 5.463556 21 C 8.296079 6.323459 6.462048 6.129623 6.763635 22 C 9.167535 7.399496 7.522734 7.323845 7.871838 23 C 9.170495 7.597958 7.554992 7.514543 7.902719 24 C 8.299198 6.772823 6.532832 6.569519 6.830927 25 C 7.332772 5.582691 5.284212 5.209738 5.523338 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493840 5.048851 4.347037 5.135733 5.138075 30 C 4.199793 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081204 5.685940 5.840073 4.953262 5.697629 37 H 8.535382 6.468692 6.753621 6.299212 7.052409 38 H 9.998895 8.254133 8.482636 8.257795 8.857622 39 H 8.556068 7.242479 6.880334 7.045018 7.164367 40 H 6.799395 5.117494 4.578750 4.582176 4.735836 41 H 3.864719 3.802704 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830259 6.574603 11.406287 7.713077 32 H 6.759473 7.928173 7.032809 8.803441 7.107660 33 H 5.676759 7.563828 7.156548 11.194111 8.009237 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079771 4.953015 9.799768 6.063343 45 H 2.559328 3.872742 3.486411 8.044742 4.415803 46 H 2.756281 4.797671 4.168665 8.517685 5.050025 47 H 2.702897 4.532626 4.420900 9.432835 5.596718 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949004 7.849217 6.649387 27 C 8.626737 9.520291 9.268235 8.057032 6.988830 28 C 10.013034 10.904582 10.627078 9.395074 8.353981 29 C 10.780085 11.772773 11.621963 10.443727 9.319235 30 C 10.267459 11.363522 11.376711 10.291146 9.073513 31 C 8.911922 10.034645 10.110672 9.076483 7.823900 32 H 7.867487 8.299754 8.023397 7.273158 6.785169 33 H 9.013154 9.971213 10.031266 9.140899 8.092058 34 H 5.029532 5.920312 5.767780 4.661055 3.470602 35 H 6.797983 8.064119 8.383643 7.524492 6.151325 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173964 8.951185 8.567421 7.305163 6.340691 42 H 11.858645 12.838867 12.658544 11.460492 10.359560 43 H 11.003388 12.152331 12.248317 11.207791 9.956584 44 H 7.008899 8.164281 8.484998 7.726834 6.498061 45 H 5.334530 6.432034 6.740162 6.042638 4.862030 46 H 6.414540 7.393459 7.255442 6.088992 4.861679 47 H 6.811016 7.960331 8.092214 7.109942 5.798125 48 H 7.817978 8.910325 8.888741 7.764262 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411245 6.186123 6.971243 7.045934 33 H 3.029890 3.510053 3.877441 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272321 9.073225 10.446623 11.099607 10.462020 38 H 9.975142 10.539335 11.924621 12.764099 12.310554 39 H 8.075054 8.096462 9.378555 10.519678 10.509931 40 H 5.840166 6.067120 7.410102 8.421892 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785993 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986975 4.937437 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733377 8.487902 5.171035 5.219397 37 H 9.082578 8.327745 9.187018 5.558397 6.815494 38 H 10.966879 9.048689 10.807326 6.942564 8.936773 39 H 9.374145 7.326309 9.422414 4.961482 8.060638 40 H 7.073693 6.437717 7.516869 2.702931 5.604248 41 H 3.371253 5.057009 4.095714 3.176297 4.531471 42 H 3.392062 7.728169 4.621492 6.934235 6.071579 43 H 2.137780 7.850296 3.939588 6.552773 4.572899 44 H 2.797609 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055819 46 H 4.260038 7.310676 6.159208 2.615240 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731756 9.991241 7.242785 5.377127 42 H 11.087191 12.184129 13.834678 11.494202 9.442588 43 H 9.715103 11.114756 13.068667 11.478340 9.188126 44 H 5.965651 7.011465 8.965214 8.253505 6.074776 45 H 4.771475 5.428492 7.244063 6.627512 4.575442 46 H 5.813915 6.860717 8.424548 6.308427 3.967543 47 H 5.432662 7.011771 8.900368 7.515203 5.116871 48 H 6.732062 8.111575 9.907311 8.017844 5.634450 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067820 1.773146 0.000000 46 H 3.523815 6.455023 6.092634 4.758718 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845063 48 H 3.563137 5.188304 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574400232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030327261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2397 2225. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000250 -0.000002995 -0.000001914 2 9 -0.000000524 -0.000001597 -0.000000913 3 9 0.000002074 0.000002614 0.000001311 4 8 0.000000589 0.000000719 0.000000448 5 7 -0.000001882 0.000000586 0.000000866 6 7 -0.000002439 0.000001562 0.000001281 7 7 -0.000002791 0.000002290 0.000001892 8 7 0.000000438 -0.000000884 -0.000000604 9 7 0.000000137 0.000002008 0.000001253 10 6 -0.000002712 0.000002168 0.000001915 11 6 -0.000002459 0.000001064 0.000001092 12 6 -0.000001385 -0.000000247 0.000000068 13 6 0.000000106 -0.000000201 -0.000000118 14 6 0.000000754 -0.000001295 -0.000000978 15 6 0.000002302 -0.000001197 -0.000001184 16 6 0.000000439 -0.000001596 -0.000001058 17 6 -0.000000327 -0.000002575 -0.000001483 18 6 0.000000058 -0.000001363 -0.000000989 19 6 0.000000169 0.000001377 0.000000939 20 6 0.000000022 -0.000000672 -0.000000446 21 6 -0.000000686 -0.000001058 -0.000000518 22 6 -0.000000786 -0.000000312 -0.000000075 23 6 0.000000109 0.000000723 0.000000389 24 6 0.000000823 0.000001120 0.000000501 25 6 0.000000754 0.000000445 0.000000132 26 6 0.000000508 0.000000163 -0.000000017 27 6 0.000001091 0.000001259 0.000000640 28 6 0.000001572 0.000001538 0.000000675 29 6 0.000001080 0.000000850 0.000000355 30 6 0.000000394 -0.000000223 -0.000000204 31 6 0.000000241 -0.000000598 -0.000000389 32 1 -0.000003000 0.000003065 0.000002478 33 1 -0.000002298 0.000000682 0.000000813 34 1 0.000000525 0.000000511 0.000000110 35 1 0.000000369 -0.000002002 -0.000001326 36 1 -0.000000728 -0.000003135 -0.000001871 37 1 -0.000001290 -0.000001884 -0.000000960 38 1 -0.000001226 -0.000000670 -0.000000190 39 1 0.000001401 0.000001952 0.000000997 40 1 0.000001344 0.000000716 0.000000241 41 1 0.000001459 0.000001835 0.000000903 42 1 0.000001369 0.000001120 0.000000454 43 1 0.000000159 -0.000000835 -0.000000564 44 1 -0.000001822 -0.000001038 -0.000000296 45 1 -0.000001713 -0.000000646 -0.000000135 46 1 0.000002707 -0.000000438 -0.000000751 47 1 0.000002732 -0.000001929 -0.000001704 48 1 0.000002595 -0.000000977 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000031 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -2.82D-11 DEPred=-5.07D-12 R= 5.56D+00 Trust test= 5.56D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.56658493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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D84 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01630 -0.00000 0.00000 -0.00000 -0.00000 0.01630 D89 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D90 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D91 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D92 -3.13118 -0.00000 0.00000 -0.00000 -0.00000 -3.13118 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D95 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13272 0.00000 0.00000 0.00000 0.00000 -3.13272 D99 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D100 0.00495 -0.00000 0.00000 0.00000 0.00000 0.00495 D101 -3.10354 -0.00000 0.00000 -0.00000 -0.00000 -3.10354 D102 0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.159114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796827 2.824171 3 9 0 2.464211 9.475790 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082886 11.160497 5.095213 6 7 0 2.109123 10.876169 5.923587 7 7 0 2.699902 12.491239 4.453089 8 7 0 -0.529462 7.361486 6.476717 9 7 0 3.814896 4.263605 11.912353 10 6 0 3.051023 11.701018 5.500406 11 6 0 1.453072 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376699 7.099895 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089885 6.417055 10.052481 22 6 0 0.857215 5.852474 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251700 5.350592 8.964499 25 6 0 1.295015 5.914484 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323244 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024541 11.737364 5.970465 33 1 0 0.791195 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104579 8.979823 37 1 0 -0.985659 6.851652 10.484769 38 1 0 0.697435 5.832006 11.965094 39 1 0 3.163591 4.934109 8.548903 40 1 0 1.454385 5.936722 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885127 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975081 11.057002 4.874435 45 1 0 -0.276063 10.079115 6.177952 46 1 0 -0.498536 6.482911 3.651311 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414368 3.857458 5.491203 2.828172 0.000000 6 N 5.918657 5.158683 6.044110 3.047592 1.349151 7 N 7.604254 5.267291 5.338026 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022893 8.918359 10.074939 10 C 7.199026 5.799419 5.912019 3.990902 2.080843 11 C 6.558817 3.964832 5.037615 3.754204 1.344717 12 C 4.052413 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940033 5.875122 18 C 2.541727 6.310524 8.754308 4.025745 5.293920 19 C 8.184068 11.505281 12.133928 7.885543 9.078204 20 C 3.979944 7.583908 9.423987 4.683237 5.988810 21 C 4.700435 8.667913 10.762685 5.995802 6.960614 22 C 6.075046 9.888376 11.539441 6.874205 7.863136 23 C 6.759568 10.151874 11.111768 6.676145 7.916691 24 C 6.290302 9.249891 9.820763 5.529111 7.077606 25 C 4.973004 7.936141 8.906639 4.399949 6.066377 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684588 3.621772 32 H 7.994047 6.873614 6.522723 4.708324 3.122847 33 H 6.728629 3.344515 4.855339 4.247142 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001380 6.793492 37 H 4.426876 8.677929 11.294891 6.499529 7.203634 38 H 6.776609 10.749756 12.580013 7.892974 8.702681 39 H 7.115645 9.692805 9.657531 5.724741 7.417899 40 H 4.911216 7.321505 7.914549 3.567115 5.593929 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368714 2.559799 4.514153 5.767061 5.364679 44 H 4.108319 2.313098 6.128543 3.364951 2.072362 45 H 3.472942 3.844872 6.735549 2.717478 2.046571 46 H 4.221828 4.646544 5.538139 2.604293 5.144469 47 H 3.518548 4.379209 6.626848 3.933374 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429570 6.390480 0.000000 9 N 9.083006 11.161443 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849451 0.000000 11 C 2.203381 1.322076 5.622081 11.240217 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342519 2.936185 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711090 6.398082 1.304306 8.879927 5.968642 17 C 5.997133 8.001863 2.305017 7.760174 7.317595 18 C 5.207978 7.321510 1.376173 6.856096 6.512290 19 C 8.153581 10.291410 6.471179 1.163359 9.006873 20 C 5.575664 7.805377 2.454857 5.389449 6.798390 21 C 6.462748 8.719623 3.724415 4.831541 7.648984 22 C 7.175655 9.430187 4.867731 3.509057 8.251525 23 C 7.107235 9.311198 5.075045 2.592278 8.082031 24 C 6.308683 8.458284 4.238823 3.509268 7.277828 25 C 5.492521 7.666668 2.858267 4.832168 6.595777 26 C 3.956541 4.229989 4.394267 11.252934 4.540621 27 C 4.285106 4.257644 5.156892 11.401963 4.591684 28 C 5.349026 4.780782 6.511809 12.710872 5.401306 29 C 6.049648 5.253084 7.185871 13.809298 6.093155 30 C 5.821940 5.226270 6.663021 13.695086 6.053959 31 C 4.845276 4.734396 5.331328 12.482713 5.328045 32 H 2.100639 2.150681 6.335894 9.550239 1.081672 33 H 3.230915 2.150446 6.104119 12.182883 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359046 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861115 8.893528 3.349020 7.722134 8.170930 37 H 6.824867 9.042648 4.066021 5.637492 8.040836 38 H 7.996015 10.236478 5.828109 3.490161 9.043056 39 H 6.581206 8.608190 4.881061 3.490927 7.422740 40 H 5.110932 7.163569 2.511484 5.648211 6.181692 41 H 4.071568 4.329650 4.902118 10.586251 4.387289 42 H 6.986736 5.958525 8.262182 14.807143 6.900476 43 H 6.627071 5.915894 7.425731 14.613903 6.837942 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591408 6.853676 2.959015 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781258 3.914684 4.691802 18 C 6.620000 4.331809 4.226515 3.661933 4.345186 19 C 10.281979 8.883464 8.850535 8.888888 9.227830 20 C 7.321846 5.299509 5.225500 4.916065 5.463557 21 C 8.296081 6.323469 6.462055 6.129625 6.763635 22 C 9.167531 7.399503 7.522739 7.323847 7.871839 23 C 9.170476 7.597957 7.554992 7.514545 7.902723 24 C 8.299165 6.772813 6.532827 6.569519 6.830932 25 C 7.332742 5.582680 5.284206 5.209738 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493849 5.048854 4.347037 5.135731 5.138071 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365930 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685947 5.840076 4.953261 5.697625 37 H 8.535398 6.468710 6.753632 6.299215 7.052407 38 H 9.998900 8.254145 8.482644 8.257798 8.857621 39 H 8.556024 7.242463 6.880326 7.045017 7.164375 40 H 6.799353 5.117474 4.578739 4.582175 4.735845 41 H 3.864710 3.802707 2.723001 3.875157 3.838153 42 H 5.317830 6.094004 5.431359 6.189482 6.109390 43 H 4.862909 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713077 32 H 6.759463 7.928157 7.032788 8.803399 7.107631 33 H 5.676760 7.563838 7.156548 11.194093 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826088 44 H 3.359002 5.079783 4.953022 9.799768 6.063347 45 H 2.559325 3.872746 3.486412 8.044743 4.415804 46 H 2.756281 4.797669 4.168665 8.517690 5.050027 47 H 2.702896 4.532621 4.420899 9.432839 5.596719 48 H 3.435155 5.726815 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999530 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057028 6.988825 28 C 10.013041 10.904589 10.627080 9.395071 8.353976 29 C 10.780092 11.772779 11.621965 10.443723 9.319230 30 C 10.267465 11.363527 11.376712 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823895 32 H 7.867468 8.299730 8.023358 7.273106 6.785122 33 H 9.013161 9.971214 10.031251 9.140870 8.092031 34 H 5.029538 5.920318 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951192 8.567423 7.305159 6.340685 42 H 11.858651 12.838873 12.658546 11.460488 10.359556 43 H 11.003393 12.152336 12.248318 11.207787 9.956580 44 H 7.008911 8.164291 8.484999 7.726827 6.498055 45 H 5.334541 6.432042 6.740162 6.042629 4.862020 46 H 6.414540 7.393460 7.255446 6.089000 4.861686 47 H 6.811012 7.960329 8.092218 7.109950 5.798133 48 H 7.817979 8.910327 8.888745 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411273 6.186161 6.971280 7.045963 33 H 3.029878 3.510032 3.877423 3.859452 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272331 9.073236 10.446634 11.099617 10.462030 38 H 9.975151 10.539345 11.924631 12.764108 12.310562 39 H 8.075046 8.096454 9.378547 10.519670 10.509923 40 H 5.840155 6.067108 7.410091 8.421882 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986965 4.937419 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829450 8.733361 8.487916 5.171036 5.219397 37 H 9.082588 8.327740 9.187039 5.558406 6.815497 38 H 10.966887 9.048672 10.807335 6.942572 8.936775 39 H 9.374137 7.326245 9.422372 4.961475 8.060637 40 H 7.073684 6.437660 7.516830 2.702917 5.604246 41 H 3.371253 5.057035 4.095689 3.176298 4.531469 42 H 3.392062 7.728210 4.621485 6.934235 6.071577 43 H 2.137780 7.850324 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055814 46 H 4.260038 7.310677 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991251 7.242777 5.377114 42 H 11.087191 12.184140 13.834688 11.494194 9.442578 43 H 9.715104 11.114766 13.068674 11.478333 9.188118 44 H 5.965663 7.011486 8.965229 8.253493 6.074763 45 H 4.771479 5.428510 7.244077 6.627498 4.575423 46 H 5.813911 6.860715 8.424548 6.308437 3.967555 47 H 5.432655 7.011763 8.900364 7.515215 5.116885 48 H 6.732059 8.111574 9.907312 8.017852 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916954 6.925602 6.014276 4.911073 4.845060 48 H 3.563132 5.188299 4.585998 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573728132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029655407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 856. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000191 -0.000003036 -0.000001846 2 9 -0.000000492 -0.000001618 -0.000000955 3 9 0.000002152 0.000002612 0.000001268 4 8 0.000000634 0.000000779 0.000000273 5 7 -0.000002170 0.000000686 0.000000836 6 7 -0.000002142 0.000001354 0.000001224 7 7 -0.000002726 0.000002039 0.000001900 8 7 0.000000400 -0.000000877 -0.000000678 9 7 0.000000127 0.000001999 0.000001237 10 6 -0.000002731 0.000002467 0.000001936 11 6 -0.000002394 0.000001182 0.000001206 12 6 -0.000001447 -0.000000446 -0.000000019 13 6 0.000000193 -0.000000129 -0.000000147 14 6 0.000000739 -0.000001331 -0.000000938 15 6 0.000002301 -0.000001097 -0.000001076 16 6 0.000000354 -0.000001666 -0.000001129 17 6 -0.000000443 -0.000002500 -0.000001593 18 6 0.000000005 -0.000001384 -0.000000844 19 6 0.000000032 0.000001492 0.000000808 20 6 0.000000044 -0.000000672 -0.000000369 21 6 -0.000000705 -0.000001013 -0.000000564 22 6 -0.000000494 -0.000000438 -0.000000161 23 6 0.000000059 0.000000716 0.000000502 24 6 0.000000786 0.000001097 0.000000662 25 6 0.000000812 0.000000378 0.000000124 26 6 0.000000482 0.000000181 0.000000059 27 6 0.000001246 0.000001240 0.000000537 28 6 0.000001372 0.000001576 0.000000819 29 6 0.000001134 0.000000849 0.000000318 30 6 0.000000501 -0.000000253 -0.000000250 31 6 0.000000078 -0.000000516 -0.000000361 32 1 -0.000003026 0.000003058 0.000002449 33 1 -0.000002334 0.000000706 0.000000823 34 1 0.000000590 0.000000390 0.000000279 35 1 0.000000332 -0.000001985 -0.000001333 36 1 -0.000000652 -0.000003141 -0.000001866 37 1 -0.000001295 -0.000001842 -0.000000965 38 1 -0.000001225 -0.000000638 -0.000000217 39 1 0.000001356 0.000001939 0.000001000 40 1 0.000001316 0.000000715 0.000000197 41 1 0.000001452 0.000001833 0.000000918 42 1 0.000001355 0.000001118 0.000000490 43 1 0.000000140 -0.000000841 -0.000000554 44 1 -0.000001851 -0.000001021 -0.000000376 45 1 -0.000001714 -0.000000589 -0.000000069 46 1 0.000002714 -0.000000444 -0.000000757 47 1 0.000002723 -0.000001957 -0.000001718 48 1 0.000002599 -0.000000974 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000035 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 3.05D-11 DEPred=-5.16D-12 R=-5.91D+00 Trust test=-5.91D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.53480652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -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 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.934461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013902 10.796818 2.824168 3 9 0 2.464229 9.475805 0.054689 4 8 0 1.049264 8.394189 4.507856 5 7 0 1.082879 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923562 7 7 0 2.699876 12.491264 4.453075 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814891 4.263590 11.912350 10 6 0 3.051018 11.701033 5.500378 11 6 0 1.453045 12.115845 4.224254 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447590 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201390 7.296839 8.062147 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735889 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034406 5.315557 10.349294 24 6 0 2.251684 5.350560 8.964497 25 6 0 1.295001 5.914456 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800108 0.739065 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737380 5.970422 33 1 0 0.791153 12.502624 3.462588 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956944 4.125577 36 1 0 -2.739525 7.104590 8.979829 37 1 0 -0.985638 6.851691 10.484774 38 1 0 0.697454 5.832040 11.965098 39 1 0 3.163566 4.934058 8.548898 40 1 0 1.454362 5.936678 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955183 -0.885119 43 1 0 -1.529215 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498531 6.482907 3.651314 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346508 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414363 3.857452 5.491189 2.828180 0.000000 6 N 5.918663 5.158676 6.044071 3.047585 1.349151 7 N 7.604249 5.267275 5.338007 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352103 9 N 9.344814 12.619546 13.022888 8.918357 10.074955 10 C 7.199030 5.799407 5.911978 3.990906 2.080843 11 C 6.558806 3.964819 5.037616 3.754223 1.344717 12 C 4.052405 3.005696 5.794457 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900318 2.441686 3.831635 15 C 3.744836 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505281 12.133923 7.885541 9.078219 20 C 3.979944 7.583907 9.423986 4.683236 5.988820 21 C 4.700435 8.667906 10.762676 5.995793 6.960607 22 C 6.075047 9.888371 11.539431 6.874197 7.863134 23 C 6.759568 10.151874 11.111764 6.676143 7.916705 24 C 6.290301 9.249896 9.820768 5.529118 7.077636 25 C 4.973003 7.936147 8.906645 4.399958 6.066407 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626400 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848567 3.620325 2.355970 4.946636 5.045399 30 C 6.926738 2.346904 3.614158 4.797021 4.627947 31 C 5.594078 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873601 6.522668 4.708324 3.122848 33 H 6.728610 3.344501 4.855366 4.247168 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244497 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793488 37 H 4.426877 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579998 7.892962 8.702670 39 H 7.115643 9.692815 9.657542 5.724754 7.417941 40 H 4.911213 7.321516 7.914565 3.567135 5.593975 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368713 2.559799 4.514153 5.767060 5.364667 44 H 4.108302 2.313100 6.128542 3.364951 2.072361 45 H 3.472939 3.844878 6.735543 2.717477 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379205 6.626858 3.933374 5.938470 48 H 4.646110 3.475035 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429585 6.390497 0.000000 9 N 9.083030 11.161481 7.616852 0.000000 10 C 1.321603 1.358164 5.710063 9.849489 0.000000 11 C 2.203381 1.322076 5.622093 11.240243 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327115 6.707390 16 C 4.711099 6.398088 1.304306 8.879926 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207994 7.321523 1.376173 6.856095 6.512308 19 C 8.153605 10.291446 6.471178 1.163359 9.006911 20 C 5.575684 7.805399 2.454857 5.389448 6.798416 21 C 6.462753 8.719626 3.724413 4.831541 7.648993 22 C 7.175664 9.430197 4.867730 3.509057 8.251540 23 C 7.107259 9.311231 5.075044 2.592278 8.082066 24 C 6.308723 8.458336 4.238823 3.509268 7.277881 25 C 5.492560 7.666716 2.858268 4.832167 6.595827 26 C 3.956521 4.229981 4.394268 11.252932 4.540603 27 C 4.285075 4.257634 5.156894 11.401959 4.591657 28 C 5.348991 4.780762 6.511810 12.710867 5.401270 29 C 6.049617 5.253057 7.185872 13.809295 6.093118 30 C 5.821916 5.226244 6.663021 13.695083 6.053929 31 C 4.845259 4.734378 5.331328 12.482711 5.328024 32 H 2.100639 2.150680 6.335916 9.550288 1.081672 33 H 3.230915 2.150446 6.104128 12.182904 3.146765 34 H 3.244096 4.993195 1.871397 8.084034 4.359059 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861127 8.893528 3.349020 7.722133 8.170940 37 H 6.824858 9.042632 4.066018 5.637493 8.040828 38 H 7.996015 10.236476 5.828107 3.490162 9.043061 39 H 6.581257 8.608260 4.881062 3.490926 7.422809 40 H 5.110985 7.163635 2.511486 5.648211 6.181758 41 H 4.071537 4.329648 4.902120 10.586246 4.387264 42 H 6.986703 5.958495 8.262183 14.807139 6.900435 43 H 6.627050 5.915865 7.425731 14.613901 6.837913 44 H 3.262784 3.967371 4.052493 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591403 6.853684 2.959012 9.579963 6.576259 47 H 6.617915 7.836975 3.472763 10.541399 7.685211 48 H 6.028813 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162899 4.732661 4.781255 3.914684 4.691806 18 C 6.620006 4.331806 4.226513 3.661932 4.345186 19 C 10.282003 8.883465 8.850533 8.888886 9.227825 20 C 7.321858 5.299507 5.225499 4.916064 5.463556 21 C 8.296075 6.323455 6.462046 6.129622 6.763636 22 C 9.167532 7.399492 7.522732 7.323844 7.871838 23 C 9.170497 7.597958 7.554991 7.514543 7.902719 24 C 8.299205 6.772826 6.532833 6.569519 6.830925 25 C 7.332780 5.582694 5.284213 5.209738 5.523337 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199792 4.366736 3.844403 4.425716 4.666135 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552772 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365950 2.663783 1.921355 2.471826 3.048569 35 H 4.862586 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535374 6.468685 6.753617 6.299210 7.052410 38 H 9.998890 8.254128 8.482633 8.257794 8.857622 39 H 8.556080 7.242484 6.880337 7.045018 7.164365 40 H 6.799408 5.117500 4.578754 4.582177 4.735834 41 H 3.864721 3.802702 2.723000 3.875161 3.838160 42 H 5.317818 6.094001 5.431359 6.189485 6.109396 43 H 4.862891 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977075 8.523887 12.808930 9.494788 30 C 5.864822 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759475 7.928175 7.032812 8.803447 7.107663 33 H 5.676759 7.563825 7.156548 11.194113 8.009237 34 H 2.412190 4.131126 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358995 5.079769 4.953014 9.799767 6.063342 45 H 2.559328 3.872741 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517684 5.050025 47 H 2.702897 4.532628 4.420900 9.432834 5.596719 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626734 9.520289 9.268235 8.057033 6.988832 28 C 10.013031 10.904580 10.627077 9.395076 8.353982 29 C 10.780083 11.772771 11.621963 10.443728 9.319237 30 C 10.267457 11.363519 11.376711 10.291147 9.073515 31 C 8.911920 10.034643 10.110672 9.076484 7.823902 32 H 7.867486 8.299754 8.023403 7.273169 6.785179 33 H 9.013150 9.971210 10.031268 9.140906 8.092065 34 H 5.029530 5.920310 5.767779 4.661056 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567420 7.305165 6.340693 42 H 11.858642 12.838864 12.658544 11.460493 10.359562 43 H 11.003386 12.152329 12.248317 11.207792 9.956586 44 H 7.008894 8.164277 8.484997 7.726836 6.498064 45 H 5.334526 6.432031 6.740162 6.042641 4.862034 46 H 6.414540 7.393459 7.255441 6.088991 4.861677 47 H 6.811018 7.960333 8.092214 7.109940 5.798123 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411237 6.186114 6.971235 7.045928 33 H 3.029895 3.510059 3.877446 3.859463 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048138 5.009179 5.062404 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272316 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075057 8.096466 9.378559 10.519681 10.509933 40 H 5.840170 6.067124 7.410106 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960763 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207654 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986976 4.937441 0.000000 35 H 2.822265 7.099924 4.713159 3.478065 0.000000 36 H 7.829447 8.733379 8.487898 5.171035 5.219397 37 H 9.082573 8.327740 9.187009 5.558393 6.815493 38 H 10.966876 9.048686 10.807320 6.942561 8.936772 39 H 9.374147 7.326324 9.422425 4.961485 8.060639 40 H 7.073697 6.437731 7.516881 2.702936 5.604249 41 H 3.371253 5.057001 4.095721 3.176297 4.531472 42 H 3.392062 7.728160 4.621494 6.934235 6.071580 43 H 2.137780 7.850290 3.939587 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055820 46 H 4.260038 7.310674 6.159212 2.615240 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764833 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991237 7.242789 5.377132 42 H 11.087191 12.184125 13.834674 11.494205 9.442592 43 H 9.715102 11.114752 13.068663 11.478343 9.188129 44 H 5.965648 7.011457 8.965209 8.253510 6.074782 45 H 4.771472 5.428484 7.244058 6.627517 4.575449 46 H 5.813916 6.860718 8.424549 6.308424 3.967540 47 H 5.432664 7.011774 8.900371 7.515200 5.116867 48 H 6.732063 8.111576 9.907311 8.017843 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957390 4.510143 0.000000 45 H 4.539567 7.164287 6.067820 1.773145 0.000000 46 H 3.523818 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8575175637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8031102600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000015 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2793 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1611 1395. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 -0.000002996 -0.000001906 2 9 -0.000000552 -0.000001587 -0.000000895 3 9 0.000002044 0.000002619 0.000001334 4 8 0.000000608 0.000000707 0.000000481 5 7 -0.000001882 0.000000618 0.000000812 6 7 -0.000002428 0.000001520 0.000001407 7 7 -0.000002903 0.000002248 0.000001954 8 7 0.000000527 -0.000000908 -0.000000602 9 7 0.000000178 0.000001986 0.000001289 10 6 -0.000002674 0.000002214 0.000001802 11 6 -0.000002373 0.000001132 0.000001009 12 6 -0.000001417 -0.000000243 0.000000072 13 6 0.000000068 -0.000000251 -0.000000095 14 6 0.000000782 -0.000001283 -0.000000991 15 6 0.000002294 -0.000001230 -0.000001210 16 6 0.000000356 -0.000001550 -0.000001081 17 6 -0.000000287 -0.000002583 -0.000001497 18 6 -0.000000002 -0.000001371 -0.000000910 19 6 0.000000077 0.000001424 0.000000865 20 6 0.000000021 -0.000000661 -0.000000486 21 6 -0.000000673 -0.000001074 -0.000000479 22 6 -0.000000813 -0.000000292 -0.000000080 23 6 0.000000179 0.000000689 0.000000410 24 6 0.000000828 0.000001111 0.000000530 25 6 0.000000754 0.000000453 0.000000131 26 6 0.000000527 0.000000154 -0.000000023 27 6 0.000001095 0.000001257 0.000000633 28 6 0.000001590 0.000001553 0.000000625 29 6 0.000001088 0.000000831 0.000000385 30 6 0.000000392 -0.000000221 -0.000000215 31 6 0.000000252 -0.000000586 -0.000000425 32 1 -0.000003011 0.000003047 0.000002491 33 1 -0.000002284 0.000000662 0.000000846 34 1 0.000000500 0.000000541 0.000000080 35 1 0.000000374 -0.000001999 -0.000001320 36 1 -0.000000738 -0.000003125 -0.000001890 37 1 -0.000001288 -0.000001886 -0.000000961 38 1 -0.000001231 -0.000000664 -0.000000198 39 1 0.000001395 0.000001953 0.000000983 40 1 0.000001347 0.000000708 0.000000237 41 1 0.000001460 0.000001834 0.000000907 42 1 0.000001369 0.000001120 0.000000457 43 1 0.000000162 -0.000000835 -0.000000563 44 1 -0.000001819 -0.000001033 -0.000000282 45 1 -0.000001710 -0.000000673 -0.000000125 46 1 0.000002711 -0.000000436 -0.000000746 47 1 0.000002736 -0.000001918 -0.000001699 48 1 0.000002594 -0.000000973 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000032 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -2.41D-11 DEPred=-8.93D-12 R= 2.70D+00 Trust test= 2.70D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.71842133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.378491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475794 0.054678 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095212 6 7 0 2.109124 10.876170 5.923582 7 7 0 2.699896 12.491245 4.453086 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263601 11.912353 10 6 0 3.051022 11.701022 5.500401 11 6 0 1.453066 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447590 16 6 0 -1.519711 7.874381 5.800286 17 6 0 -2.201390 7.296835 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735898 11.210894 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089882 6.417061 10.052482 22 6 0 0.857217 5.852479 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251696 5.350583 8.964499 25 6 0 1.295011 5.914477 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350980 9.800101 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748832 10.926074 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024541 11.737369 5.970456 33 1 0 0.791185 12.502605 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125578 36 1 0 -2.739528 7.104582 8.979824 37 1 0 -0.985653 6.851663 10.484771 38 1 0 0.697441 5.832016 11.965095 39 1 0 3.163585 4.934095 8.548901 40 1 0 1.454379 5.936710 7.061480 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543988 10.955176 -0.885126 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273881 6.495024 3.601592 48 1 0 -1.346513 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414366 3.857457 5.491200 2.828174 0.000000 6 N 5.918657 5.158681 6.044102 3.047591 1.349150 7 N 7.604252 5.267287 5.338023 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918358 10.074943 10 C 7.199026 5.799417 5.912011 3.990904 2.080843 11 C 6.558814 3.964829 5.037615 3.754208 1.344717 12 C 4.052411 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831634 15 C 3.744832 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302495 9.520254 4.940033 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184067 11.505281 12.133928 7.885543 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667911 10.762683 5.995800 6.960611 22 C 6.075046 9.888374 11.539439 6.874204 7.863135 23 C 6.759568 10.151874 11.111768 6.676145 7.916694 24 C 6.290302 9.249892 9.820765 5.529113 7.077613 25 C 4.973004 7.936142 8.906641 4.399952 6.066385 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602523 4.082106 1.346418 4.033787 4.571503 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627957 31 C 5.594079 1.355625 4.073139 3.684588 3.621770 32 H 7.994048 6.873611 6.522711 4.708324 3.122847 33 H 6.728624 3.344512 4.855345 4.247148 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214656 10.599991 6.001380 6.793490 37 H 4.426876 8.677926 11.294887 6.499525 7.203628 38 H 6.776609 10.749754 12.580009 7.892971 8.702677 39 H 7.115645 9.692808 9.657535 5.724745 7.417910 40 H 4.911215 7.321508 7.914554 3.567121 5.593941 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368713 2.559799 4.514153 5.767061 5.364677 44 H 4.108314 2.313098 6.128543 3.364951 2.072361 45 H 3.472941 3.844873 6.735548 2.717477 2.046572 46 H 4.221829 4.646544 5.538142 2.604293 5.144470 47 H 3.518551 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475039 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083012 11.161452 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849460 0.000000 11 C 2.203381 1.322076 5.622084 11.240223 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001862 2.305017 7.760174 7.317597 18 C 5.207981 7.321512 1.376173 6.856096 6.512293 19 C 8.153587 10.291418 6.471179 1.163359 9.006882 20 C 5.575668 7.805382 2.454857 5.389448 6.798396 21 C 6.462748 8.719622 3.724414 4.831541 7.648985 22 C 7.175656 9.430188 4.867731 3.509057 8.251528 23 C 7.107240 9.311206 5.075045 2.592278 8.082039 24 C 6.308694 8.458297 4.238823 3.509268 7.277841 25 C 5.492531 7.666680 2.858267 4.832168 6.595789 26 C 3.956537 4.229988 4.394268 11.252934 4.540618 27 C 4.285099 4.257642 5.156893 11.401963 4.591679 28 C 5.349019 4.780778 6.511809 12.710871 5.401299 29 C 6.049642 5.253079 7.185872 13.809298 6.093148 30 C 5.821935 5.226265 6.663021 13.695086 6.053953 31 C 4.845273 4.734392 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335899 9.550251 1.081672 33 H 3.230915 2.150446 6.104121 12.182888 3.146765 34 H 3.244093 4.993180 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861117 8.893527 3.349020 7.722134 8.170931 37 H 6.824863 9.042642 4.066020 5.637492 8.040832 38 H 7.996013 10.236476 5.828109 3.490161 9.043055 39 H 6.581220 8.608208 4.881061 3.490927 7.422758 40 H 5.110946 7.163586 2.511484 5.648211 6.181709 41 H 4.071562 4.329650 4.902119 10.586251 4.387284 42 H 6.986729 5.958519 8.262182 14.807142 6.900467 43 H 6.627067 5.915888 7.425731 14.613903 6.837936 44 H 3.262780 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579969 6.576259 47 H 6.617916 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732666 4.781258 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281985 8.883464 8.850535 8.888887 9.227828 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296079 6.323465 6.462052 6.129624 6.763635 22 C 9.167531 7.399500 7.522737 7.323846 7.871838 23 C 9.170481 7.597957 7.554992 7.514544 7.902722 24 C 8.299175 6.772817 6.532829 6.569519 6.830930 25 C 7.332751 5.582684 5.284208 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185643 4.691622 3.804264 4.784177 4.697605 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081207 5.685944 5.840075 4.953262 5.697627 37 H 8.535391 6.468703 6.753628 6.299214 7.052407 38 H 9.998897 8.254140 8.482641 8.257797 8.857621 39 H 8.556038 7.242469 6.880329 7.045017 7.164372 40 H 6.799367 5.117482 4.578743 4.582175 4.735842 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181691 2.753363 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977075 8.523888 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928160 7.032793 8.803410 7.107638 33 H 5.676759 7.563834 7.156547 11.194098 8.009232 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767014 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765872 8.639110 13.541961 9.826087 44 H 3.359000 5.079779 4.953019 9.799768 6.063345 45 H 2.559325 3.872744 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532623 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396808 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999529 8.949005 7.849214 6.649385 27 C 8.626741 9.520296 9.268237 8.057030 6.988827 28 C 10.013038 10.904587 10.627080 9.395073 8.353978 29 C 10.780089 11.772777 11.621965 10.443725 9.319232 30 C 10.267463 11.363525 11.376712 10.291144 9.073511 31 C 8.911925 10.034648 10.110673 9.076480 7.823897 32 H 7.867471 8.299734 8.023368 7.273122 6.785136 33 H 9.013158 9.971212 10.031255 9.140879 8.092040 34 H 5.029536 5.920316 5.767781 4.661053 3.470599 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951190 8.567423 7.305161 6.340688 42 H 11.858649 12.838871 12.658546 11.460490 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956582 44 H 7.008907 8.164287 8.484998 7.726830 6.498057 45 H 5.334536 6.432039 6.740162 6.042632 4.862024 46 H 6.414539 7.393460 7.255444 6.088997 4.861684 47 H 6.811014 7.960330 8.092217 7.109947 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506543 5.411266 6.186151 6.971271 7.045956 33 H 3.029882 3.510038 3.877428 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272327 9.073232 10.446630 11.099613 10.462026 38 H 9.975148 10.539342 11.924628 12.764105 12.310559 39 H 8.075049 8.096458 9.378551 10.519674 10.509926 40 H 5.840160 6.067113 7.410096 8.421886 8.264982 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685454 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207648 3.966905 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829449 8.733364 8.487911 5.171036 5.219397 37 H 9.082584 8.327737 9.187031 5.558402 6.815496 38 H 10.966884 9.048673 10.807331 6.942569 8.936774 39 H 9.374140 7.326265 9.422385 4.961478 8.060637 40 H 7.073688 6.437679 7.516843 2.702923 5.604247 41 H 3.371253 5.057028 4.095696 3.176298 4.531469 42 H 3.392062 7.728200 4.621487 6.934235 6.071578 43 H 2.137780 7.850317 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683809 3.641946 2.564588 45 H 4.096522 4.613898 3.792836 2.552914 3.055815 46 H 4.260038 7.310676 6.159199 2.615241 3.063802 47 H 4.433247 8.530170 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963953 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731763 9.991248 7.242781 5.377119 42 H 11.087191 12.184136 13.834684 11.494197 9.442582 43 H 9.715103 11.114762 13.068671 11.478336 9.188122 44 H 5.965659 7.011478 8.965223 8.253498 6.074768 45 H 4.771477 5.428503 7.244071 6.627503 4.575430 46 H 5.813912 6.860716 8.424548 6.308433 3.967550 47 H 5.432658 7.011766 8.900365 7.515211 5.116880 48 H 6.732060 8.111575 9.907312 8.017849 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523811 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911072 4.845061 48 H 3.563133 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574082873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030010084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000012 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2048 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3104 1636. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000188 -0.000003036 -0.000001842 2 9 -0.000000493 -0.000001615 -0.000000950 3 9 0.000002148 0.000002610 0.000001272 4 8 0.000000657 0.000000780 0.000000281 5 7 -0.000002207 0.000000779 0.000000736 6 7 -0.000002064 0.000001321 0.000001317 7 7 -0.000002849 0.000002028 0.000001844 8 7 0.000000426 -0.000000891 -0.000000657 9 7 0.000000086 0.000002023 0.000001201 10 6 -0.000002735 0.000002442 0.000001964 11 6 -0.000002318 0.000001204 0.000001190 12 6 -0.000001469 -0.000000475 -0.000000026 13 6 0.000000164 -0.000000135 -0.000000144 14 6 0.000000758 -0.000001313 -0.000000945 15 6 0.000002295 -0.000001111 -0.000001084 16 6 0.000000313 -0.000001660 -0.000001136 17 6 -0.000000395 -0.000002511 -0.000001614 18 6 -0.000000005 -0.000001395 -0.000000792 19 6 0.000000264 0.000001354 0.000001015 20 6 0.000000038 -0.000000661 -0.000000397 21 6 -0.000000702 -0.000001015 -0.000000611 22 6 -0.000000644 -0.000000364 -0.000000116 23 6 -0.000000021 0.000000764 0.000000429 24 6 0.000000794 0.000001109 0.000000506 25 6 0.000000756 0.000000411 0.000000132 26 6 0.000000490 0.000000177 0.000000059 27 6 0.000001254 0.000001236 0.000000534 28 6 0.000001360 0.000001588 0.000000805 29 6 0.000001149 0.000000836 0.000000325 30 6 0.000000503 -0.000000252 -0.000000256 31 6 0.000000068 -0.000000506 -0.000000366 32 1 -0.000003016 0.000003057 0.000002459 33 1 -0.000002313 0.000000688 0.000000854 34 1 0.000000582 0.000000394 0.000000277 35 1 0.000000334 -0.000001982 -0.000001331 36 1 -0.000000659 -0.000003135 -0.000001873 37 1 -0.000001286 -0.000001855 -0.000000959 38 1 -0.000001212 -0.000000652 -0.000000193 39 1 0.000001387 0.000001928 0.000001006 40 1 0.000001329 0.000000710 0.000000211 41 1 0.000001450 0.000001833 0.000000921 42 1 0.000001353 0.000001118 0.000000493 43 1 0.000000140 -0.000000841 -0.000000553 44 1 -0.000001853 -0.000001014 -0.000000371 45 1 -0.000001708 -0.000000602 -0.000000063 46 1 0.000002716 -0.000000442 -0.000000755 47 1 0.000002723 -0.000001955 -0.000001716 48 1 0.000002599 -0.000000973 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000031 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.23D-11 DEPred=-5.38D-12 R= 2.28D+00 Trust test= 2.28D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.63870846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 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0.00000 0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.420145D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984564 6.706578 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464229 9.475805 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082879 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923562 7 7 0 2.699874 12.491266 4.453074 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263588 11.912351 10 6 0 3.051018 11.701035 5.500377 11 6 0 1.453043 12.115846 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296840 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251684 5.350559 8.964497 25 6 0 1.295000 5.914455 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350991 9.800107 0.739065 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737383 5.970420 33 1 0 0.791151 12.502624 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104591 8.979829 37 1 0 -0.985638 6.851692 10.484775 38 1 0 0.697454 5.832040 11.965098 39 1 0 3.163565 4.934055 8.548898 40 1 0 1.454361 5.936677 7.061478 41 1 0 1.972800 8.705786 2.481433 42 1 0 0.544001 10.955182 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975088 11.056991 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498530 6.482906 3.651314 47 1 0 -2.273876 6.495020 3.601592 48 1 0 -1.346507 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857451 5.491189 2.828180 0.000000 6 N 5.918663 5.158675 6.044070 3.047586 1.349151 7 N 7.604248 5.267273 5.338007 4.417414 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619547 13.022889 8.918357 10.074957 10 C 7.199030 5.799406 5.911978 3.990907 2.080843 11 C 6.558805 3.964818 5.037616 3.754224 1.344717 12 C 4.052405 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293927 19 C 8.184067 11.505282 12.133924 7.885542 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667906 10.762676 5.995793 6.960608 22 C 6.075047 9.888371 11.539432 6.874198 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249897 9.820769 5.529118 7.077638 25 C 4.973003 7.936147 8.906646 4.399958 6.066409 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873600 6.522667 4.708324 3.122848 33 H 6.728609 3.344499 4.855367 4.247169 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793488 37 H 4.426878 8.677916 11.294876 6.499514 7.203614 38 H 6.776610 10.749747 12.579998 7.892962 8.702671 39 H 7.115643 9.692815 9.657543 5.724754 7.417944 40 H 4.911213 7.321517 7.914565 3.567136 5.593977 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108301 2.313100 6.128542 3.364951 2.072361 45 H 3.472938 3.844878 6.735543 2.717476 2.046572 46 H 4.221834 4.646542 5.538149 2.604292 5.144472 47 H 3.518558 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083033 11.161485 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849494 0.000000 11 C 2.203381 1.322076 5.622094 11.240246 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879927 5.968653 17 C 5.997146 8.001865 2.305017 7.760174 7.317607 18 C 5.207995 7.321524 1.376173 6.856095 6.512310 19 C 8.153608 10.291450 6.471178 1.163359 9.006915 20 C 5.575686 7.805401 2.454857 5.389448 6.798419 21 C 6.462754 8.719627 3.724413 4.831542 7.648996 22 C 7.175666 9.430199 4.867730 3.509058 8.251543 23 C 7.107261 9.311234 5.075044 2.592278 8.082070 24 C 6.308726 8.458340 4.238823 3.509268 7.277885 25 C 5.492563 7.666719 2.858268 4.832168 6.595830 26 C 3.956521 4.229980 4.394268 11.252932 4.540603 27 C 4.285075 4.257634 5.156894 11.401960 4.591656 28 C 5.348990 4.780762 6.511810 12.710868 5.401269 29 C 6.049616 5.253056 7.185873 13.809296 6.093117 30 C 5.821915 5.226243 6.663021 13.695084 6.053928 31 C 4.845259 4.734377 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335917 9.550294 1.081672 33 H 3.230915 2.150446 6.104128 12.182907 3.146765 34 H 3.244098 4.993196 1.871397 8.084035 4.359061 35 H 5.084491 6.084801 3.317761 10.924846 6.118858 36 H 6.861127 8.893528 3.349020 7.722133 8.170941 37 H 6.824859 9.042632 4.066018 5.637493 8.040829 38 H 7.996016 10.236478 5.828107 3.490162 9.043063 39 H 6.581260 8.608264 4.881062 3.490926 7.422814 40 H 5.110988 7.163638 2.511486 5.648211 6.181762 41 H 4.071537 4.329649 4.902120 10.586247 4.387265 42 H 6.986702 5.958493 8.262183 14.807140 6.900434 43 H 6.627049 5.915863 7.425732 14.613902 6.837912 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134521 3.762868 46 H 5.591404 6.853685 2.959012 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620007 4.331805 4.226513 3.661932 4.345186 19 C 10.282006 8.883466 8.850534 8.888886 9.227825 20 C 7.321860 5.299508 5.225499 4.916064 5.463555 21 C 8.296076 6.323455 6.462046 6.129622 6.763636 22 C 9.167533 7.399492 7.522732 7.323844 7.871838 23 C 9.170500 7.597958 7.554991 7.514543 7.902718 24 C 8.299208 6.772827 6.532834 6.569519 6.830924 25 C 7.332782 5.582695 5.284214 5.209738 5.523336 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697611 29 C 4.493838 5.048851 4.347037 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821453 34 H 4.365951 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081201 5.685938 5.840072 4.953262 5.697631 37 H 8.535374 6.468685 6.753616 6.299210 7.052410 38 H 9.998891 8.254128 8.482633 8.257794 8.857622 39 H 8.556083 7.242486 6.880338 7.045018 7.164364 40 H 6.799410 5.117501 4.578755 4.582177 4.735833 41 H 3.864722 3.802703 2.723000 3.875161 3.838159 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759476 7.928176 7.032814 8.803452 7.107666 33 H 5.676759 7.563824 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079767 4.953013 9.799768 6.063341 45 H 2.559328 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797672 4.168665 8.517683 5.050024 47 H 2.702897 4.532629 4.420900 9.432834 5.596718 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520289 9.268235 8.057034 6.988832 28 C 10.013031 10.904580 10.627077 9.395076 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291148 9.073515 31 C 8.911919 10.034643 10.110672 9.076484 7.823902 32 H 7.867488 8.299757 8.023407 7.273174 6.785184 33 H 9.013150 9.971210 10.031270 9.140908 8.092066 34 H 5.029530 5.920310 5.767780 4.661057 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567421 7.305165 6.340693 42 H 11.858642 12.838864 12.658544 11.460494 10.359562 43 H 11.003385 12.152329 12.248317 11.207793 9.956586 44 H 7.008893 8.164276 8.484997 7.726836 6.498064 45 H 5.334525 6.432030 6.740162 6.042641 4.862034 46 H 6.414540 7.393458 7.255440 6.088990 4.861676 47 H 6.811018 7.960332 8.092213 7.109939 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411237 6.186113 6.971233 7.045927 33 H 3.029894 3.510059 3.877446 3.859463 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075058 8.096466 9.378560 10.519682 10.509934 40 H 5.840171 6.067125 7.410107 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362672 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986977 4.937442 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733380 8.487897 5.171035 5.219397 37 H 9.082573 8.327742 9.187009 5.558393 6.815493 38 H 10.966876 9.048689 10.807320 6.942561 8.936772 39 H 9.374148 7.326330 9.422428 4.961486 8.060639 40 H 7.073697 6.437736 7.516883 2.702937 5.604249 41 H 3.371253 5.057001 4.095722 3.176298 4.531471 42 H 3.392062 7.728158 4.621494 6.934235 6.071580 43 H 2.137780 7.850288 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055820 46 H 4.260038 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242790 5.377133 42 H 11.087191 12.184125 13.834675 11.494205 9.442593 43 H 9.715102 11.114752 13.068663 11.478344 9.188130 44 H 5.965647 7.011456 8.965208 8.253511 6.074782 45 H 4.771472 5.428484 7.244058 6.627517 4.575449 46 H 5.813916 6.860718 8.424548 6.308423 3.967539 47 H 5.432664 7.011774 8.900370 7.515199 5.116865 48 H 6.732064 8.111576 9.907311 8.017842 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455025 6.092635 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.585999 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574695528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030622488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1314. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 -0.000003000 -0.000001912 2 9 -0.000000527 -0.000001592 -0.000000907 3 9 0.000002065 0.000002612 0.000001317 4 8 0.000000614 0.000000719 0.000000457 5 7 -0.000001919 0.000000700 0.000000743 6 7 -0.000002348 0.000001519 0.000001407 7 7 -0.000002948 0.000002273 0.000001835 8 7 0.000000493 -0.000000889 -0.000000624 9 7 0.000000194 0.000001974 0.000001303 10 6 -0.000002715 0.000002141 0.000001934 11 6 -0.000002366 0.000001099 0.000001059 12 6 -0.000001414 -0.000000277 0.000000061 13 6 0.000000073 -0.000000216 -0.000000109 14 6 0.000000777 -0.000001278 -0.000000980 15 6 0.000002295 -0.000001216 -0.000001195 16 6 0.000000364 -0.000001574 -0.000001077 17 6 -0.000000307 -0.000002575 -0.000001512 18 6 0.000000013 -0.000001375 -0.000000912 19 6 -0.000000092 0.000001529 0.000000714 20 6 0.000000025 -0.000000660 -0.000000487 21 6 -0.000000650 -0.000001090 -0.000000455 22 6 -0.000000661 -0.000000368 -0.000000124 23 6 0.000000194 0.000000677 0.000000454 24 6 0.000000813 0.000001107 0.000000668 25 6 0.000000796 0.000000430 0.000000154 26 6 0.000000521 0.000000158 -0.000000018 27 6 0.000001099 0.000001255 0.000000635 28 6 0.000001560 0.000001552 0.000000654 29 6 0.000001097 0.000000833 0.000000366 30 6 0.000000396 -0.000000221 -0.000000212 31 6 0.000000231 -0.000000588 -0.000000396 32 1 -0.000002991 0.000003063 0.000002492 33 1 -0.000002270 0.000000658 0.000000853 34 1 0.000000514 0.000000519 0.000000105 35 1 0.000000375 -0.000002001 -0.000001321 36 1 -0.000000739 -0.000003131 -0.000001872 37 1 -0.000001309 -0.000001884 -0.000000959 38 1 -0.000001242 -0.000000665 -0.000000227 39 1 0.000001375 0.000001974 0.000000986 40 1 0.000001346 0.000000719 0.000000226 41 1 0.000001456 0.000001835 0.000000906 42 1 0.000001366 0.000001119 0.000000458 43 1 0.000000158 -0.000000834 -0.000000562 44 1 -0.000001822 -0.000001031 -0.000000289 45 1 -0.000001707 -0.000000662 -0.000000126 46 1 0.000002709 -0.000000436 -0.000000748 47 1 0.000002734 -0.000001925 -0.000001701 48 1 0.000002594 -0.000000976 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000037 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 6.09D-11 DEPred=-5.42D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.80752573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 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0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.704843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706575 2 9 0 -2.013902 10.796828 2.824172 3 9 0 2.464211 9.475789 0.054675 4 8 0 1.049263 8.394193 4.507853 5 7 0 1.082887 11.160498 5.095212 6 7 0 2.109123 10.876171 5.923586 7 7 0 2.699901 12.491241 4.453087 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814895 4.263603 11.912353 10 6 0 3.051023 11.701021 5.500405 11 6 0 1.453071 12.115827 4.224251 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387621 8.322164 4.372803 15 6 0 -1.376698 7.099895 3.447590 16 6 0 -1.519711 7.874382 5.800287 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735899 11.210895 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089886 6.417054 10.052482 22 6 0 0.857214 5.852472 10.892011 23 6 0 2.034409 5.315565 10.349295 24 6 0 2.251700 5.350591 8.964500 25 6 0 1.295015 5.914485 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323243 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926074 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024541 11.737368 5.970463 33 1 0 0.791193 12.502600 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104579 8.979823 37 1 0 -0.985660 6.851650 10.484770 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163592 4.934109 8.548903 40 1 0 1.454386 5.936723 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955173 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975081 11.057001 4.874436 45 1 0 -0.276062 10.079116 6.177952 46 1 0 -0.498536 6.482911 3.651312 47 1 0 -2.273882 6.495026 3.601594 48 1 0 -1.346515 7.412873 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241511 4.796115 0.000000 5 N 5.414368 3.857457 5.491203 2.828173 0.000000 6 N 5.918657 5.158682 6.044110 3.047592 1.349151 7 N 7.604254 5.267289 5.338027 4.417398 2.190419 8 N 2.553787 5.229362 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022894 8.918359 10.074942 10 C 7.199027 5.799418 5.912019 3.990903 2.080843 11 C 6.558817 3.964831 5.037615 3.754204 1.344717 12 C 4.052413 3.005694 5.794463 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648834 2.946974 5.025208 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875122 18 C 2.541727 6.310524 8.754308 4.025745 5.293922 19 C 8.184067 11.505281 12.133929 7.885543 9.078206 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667913 10.762686 5.995803 6.960616 22 C 6.075046 9.888377 11.539442 6.874206 7.863139 23 C 6.759568 10.151874 11.111768 6.676145 7.916693 24 C 6.290302 9.249891 9.820763 5.529111 7.077607 25 C 4.973005 7.936141 8.906639 4.399950 6.066378 26 C 5.254860 2.375945 3.627894 2.357730 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926738 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684589 3.621771 32 H 7.994048 6.873613 6.522723 4.708325 3.122847 33 H 6.728628 3.344513 4.855339 4.247143 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237578 35 H 2.859032 2.265176 6.244492 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001381 6.793492 37 H 4.426876 8.677930 11.294892 6.499530 7.203637 38 H 6.776609 10.749757 12.580014 7.892974 8.702684 39 H 7.115645 9.692805 9.657531 5.724741 7.417900 40 H 4.911216 7.321505 7.914548 3.567115 5.593930 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368714 2.559799 4.514153 5.767061 5.364679 44 H 4.108317 2.313098 6.128544 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717477 2.046571 46 H 4.221828 4.646545 5.538139 2.604293 5.144469 47 H 3.518548 4.379209 6.626847 3.933374 5.938469 48 H 4.646105 3.475039 4.927576 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429571 6.390481 0.000000 9 N 9.083009 11.161447 7.616853 0.000000 10 C 1.321603 1.358164 5.710046 9.849455 0.000000 11 C 2.203381 1.322076 5.622082 11.240220 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342520 2.936185 9.932448 4.233660 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704540 6.833469 3.156241 10.327120 6.707393 16 C 4.711091 6.398082 1.304307 8.879927 5.968643 17 C 5.997135 8.001864 2.305017 7.760174 7.317597 18 C 5.207980 7.321511 1.376174 6.856096 6.512292 19 C 8.153584 10.291414 6.471179 1.163359 9.006878 20 C 5.575666 7.805380 2.454857 5.389448 6.798394 21 C 6.462751 8.719626 3.724415 4.831541 7.648988 22 C 7.175659 9.430191 4.867731 3.509057 8.251530 23 C 7.107238 9.311202 5.075045 2.592278 8.082035 24 C 6.308686 8.458287 4.238822 3.509268 7.277831 25 C 5.492523 7.666670 2.858267 4.832168 6.595779 26 C 3.956541 4.229989 4.394268 11.252934 4.540621 27 C 4.285106 4.257644 5.156893 11.401964 4.591685 28 C 5.349026 4.780782 6.511809 12.710872 5.401306 29 C 6.049648 5.253083 7.185871 13.809299 6.093154 30 C 5.821939 5.226269 6.663021 13.695086 6.053958 31 C 4.845276 4.734394 5.331328 12.482714 5.328044 32 H 2.100639 2.150681 6.335896 9.550245 1.081672 33 H 3.230915 2.150446 6.104119 12.182885 3.146765 34 H 3.244094 4.993176 1.871395 8.084037 4.359048 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861117 8.893529 3.349020 7.722134 8.170931 37 H 6.824870 9.042651 4.066021 5.637492 8.040840 38 H 7.996019 10.236482 5.828110 3.490161 9.043061 39 H 6.581208 8.608192 4.881061 3.490927 7.422743 40 H 5.110933 7.163570 2.511483 5.648211 6.181694 41 H 4.071569 4.329651 4.902118 10.586252 4.387290 42 H 6.986736 5.958524 8.262182 14.807143 6.900475 43 H 6.627070 5.915892 7.425732 14.613903 6.837941 44 H 3.262780 3.967375 4.052496 10.891576 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591409 6.853676 2.959015 9.579970 6.576259 47 H 6.617916 7.836973 3.472765 10.541403 7.685211 48 H 6.028824 6.809968 4.157436 11.270755 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781258 3.914684 4.691802 18 C 6.620001 4.331809 4.226515 3.661933 4.345185 19 C 10.281982 8.883464 8.850535 8.888887 9.227829 20 C 7.321848 5.299509 5.225501 4.916065 5.463557 21 C 8.296084 6.323470 6.462055 6.129625 6.763635 22 C 9.167534 7.399504 7.522740 7.323847 7.871838 23 C 9.170479 7.597957 7.554993 7.514544 7.902722 24 C 8.299167 6.772814 6.532827 6.569519 6.830932 25 C 7.332744 5.582681 5.284206 5.209737 5.523343 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557962 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493848 5.048854 4.347037 5.135730 5.138071 30 C 4.199804 4.366738 3.844403 4.425715 4.666132 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157499 6.596032 7.552776 33 H 1.080664 2.847510 3.526871 4.801229 5.821443 34 H 4.365931 2.663780 1.921353 2.471824 3.048570 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535401 6.468711 6.753633 6.299215 7.052406 38 H 9.998903 8.254146 8.482645 8.257798 8.857621 39 H 8.556026 7.242463 6.880326 7.045017 7.164374 40 H 6.799353 5.117474 4.578738 4.582174 4.735844 41 H 3.864710 3.802707 2.723001 3.875157 3.838152 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862907 5.049458 4.694525 5.099561 5.379518 44 H 2.727595 1.090503 2.193518 2.810901 4.225621 45 H 3.309840 1.091113 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172246 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716784 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692784 29 C 6.577139 8.977076 8.523888 12.808933 9.494790 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514052 6.830261 6.574604 11.406288 7.713078 32 H 6.759464 7.928159 7.032790 8.803404 7.107634 33 H 5.676759 7.563838 7.156548 11.194095 8.009231 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824477 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839397 42 H 7.644925 10.048592 9.603846 13.824030 10.567394 43 H 6.510146 8.765873 8.639110 13.541962 9.826088 44 H 3.359001 5.079782 4.953021 9.799769 6.063347 45 H 2.559325 3.872746 3.486412 8.044743 4.415804 46 H 2.756281 4.797668 4.168665 8.517689 5.050027 47 H 2.702896 4.532621 4.420898 9.432838 5.596719 48 H 3.435155 5.726815 5.396808 10.189073 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849213 6.649382 27 C 8.626744 9.520299 9.268238 8.057028 6.988825 28 C 10.013041 10.904590 10.627080 9.395071 8.353976 29 C 10.780092 11.772780 11.621965 10.443723 9.319230 30 C 10.267466 11.363528 11.376713 10.291142 9.073509 31 C 8.911928 10.034651 10.110673 9.076479 7.823896 32 H 7.867473 8.299735 8.023363 7.273111 6.785126 33 H 9.013163 9.971216 10.031253 9.140872 8.092032 34 H 5.029539 5.920318 5.767782 4.661052 3.470597 35 H 6.797985 8.064121 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567424 7.305160 6.340686 42 H 11.858652 12.838874 12.658547 11.460488 10.359556 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008912 8.164291 8.484999 7.726827 6.498054 45 H 5.334542 6.432043 6.740163 6.042629 4.862020 46 H 6.414539 7.393459 7.255445 6.088999 4.861686 47 H 6.811011 7.960328 8.092217 7.109950 5.798132 48 H 7.817978 8.910326 8.888744 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411273 6.186161 6.971279 7.045962 33 H 3.029878 3.510032 3.877422 3.859451 3.416729 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975151 10.539346 11.924632 12.764109 12.310563 39 H 8.075046 8.096454 9.378547 10.519670 10.509923 40 H 5.840155 6.067108 7.410091 8.421882 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960763 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257612 47 H 4.009169 4.748928 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362696 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986967 4.937419 0.000000 35 H 2.822265 7.099926 4.713166 3.478063 0.000000 36 H 7.829450 8.733363 8.487915 5.171036 5.219397 37 H 9.082588 8.327744 9.187042 5.558407 6.815498 38 H 10.966888 9.048678 10.807338 6.942572 8.936775 39 H 9.374137 7.326249 9.422373 4.961475 8.060636 40 H 7.073684 6.437663 7.516830 2.702917 5.604246 41 H 3.371253 5.057036 4.095689 3.176298 4.531468 42 H 3.392062 7.728209 4.621484 6.934235 6.071577 43 H 2.137780 7.850322 3.939595 6.552772 4.572899 44 H 2.797608 5.163370 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552913 3.055815 46 H 4.260038 7.310678 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745736 3.861945 2.517265 48 H 3.079505 7.764845 5.621629 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242777 5.377114 42 H 11.087191 12.184141 13.834689 11.494194 9.442578 43 H 9.715104 11.114767 13.068675 11.478333 9.188118 44 H 5.965662 7.011486 8.965230 8.253492 6.074762 45 H 4.771480 5.428512 7.244078 6.627497 4.575422 46 H 5.813911 6.860715 8.424547 6.308436 3.967554 47 H 5.432655 7.011762 8.900363 7.515215 5.116885 48 H 6.732059 8.111574 9.907311 8.017851 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067819 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911072 4.845060 48 H 3.563131 5.188298 4.585998 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573261719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029189003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000016 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2792 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3421 1023. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000216 -0.000003031 -0.000001857 2 9 -0.000000460 -0.000001626 -0.000000969 3 9 0.000002179 0.000002605 0.000001246 4 8 0.000000637 0.000000791 0.000000249 5 7 -0.000002201 0.000000757 0.000000778 6 7 -0.000002079 0.000001368 0.000001190 7 7 -0.000002743 0.000002075 0.000001764 8 7 0.000000341 -0.000000864 -0.000000659 9 7 0.000000086 0.000002021 0.000001200 10 6 -0.000002771 0.000002384 0.000002096 11 6 -0.000002414 0.000001130 0.000001282 12 6 -0.000001438 -0.000000479 -0.000000034 13 6 0.000000200 -0.000000080 -0.000000171 14 6 0.000000733 -0.000001324 -0.000000926 15 6 0.000002302 -0.000001079 -0.000001058 16 6 0.000000385 -0.000001711 -0.000001108 17 6 -0.000000429 -0.000002502 -0.000001610 18 6 0.000000060 -0.000001396 -0.000000859 19 6 0.000000240 0.000001375 0.000000988 20 6 0.000000039 -0.000000666 -0.000000368 21 6 -0.000000728 -0.000000996 -0.000000632 22 6 -0.000000577 -0.000000400 -0.000000129 23 6 -0.000000017 0.000000755 0.000000473 24 6 0.000000779 0.000001116 0.000000520 25 6 0.000000771 0.000000398 0.000000117 26 6 0.000000470 0.000000185 0.000000062 27 6 0.000001246 0.000001238 0.000000546 28 6 0.000001342 0.000001572 0.000000858 29 6 0.000001143 0.000000855 0.000000291 30 6 0.000000502 -0.000000254 -0.000000242 31 6 0.000000058 -0.000000522 -0.000000322 32 1 -0.000002998 0.000003077 0.000002448 33 1 -0.000002322 0.000000708 0.000000825 34 1 0.000000609 0.000000363 0.000000310 35 1 0.000000330 -0.000001985 -0.000001336 36 1 -0.000000650 -0.000003144 -0.000001851 37 1 -0.000001292 -0.000001851 -0.000000964 38 1 -0.000001222 -0.000000650 -0.000000193 39 1 0.000001383 0.000001934 0.000001006 40 1 0.000001320 0.000000721 0.000000215 41 1 0.000001448 0.000001835 0.000000916 42 1 0.000001353 0.000001119 0.000000489 43 1 0.000000136 -0.000000840 -0.000000555 44 1 -0.000001856 -0.000001019 -0.000000385 45 1 -0.000001709 -0.000000574 -0.000000076 46 1 0.000002711 -0.000000444 -0.000000760 47 1 0.000002719 -0.000001967 -0.000001722 48 1 0.000002599 -0.000000977 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000033 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -5.32D-11 DEPred=-9.70D-12 R= 5.48D+00 Trust test= 5.48D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.82135263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 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 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.620772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824169 3 9 0 2.464224 9.475801 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923567 7 7 0 2.699881 12.491259 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263592 11.912351 10 6 0 3.051020 11.701031 5.500382 11 6 0 1.453050 12.115841 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376695 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296837 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089878 6.417068 10.052484 22 6 0 0.857221 5.852484 10.892013 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251688 5.350568 8.964498 25 6 0 1.295004 5.914464 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323247 2.033710 28 6 0 1.350987 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737379 5.970429 33 1 0 0.791161 12.502619 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956946 4.125578 36 1 0 -2.739526 7.104587 8.979828 37 1 0 -0.985645 6.851679 10.484773 38 1 0 0.697448 5.832029 11.965097 39 1 0 3.163573 4.934071 8.548899 40 1 0 1.454368 5.936690 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 -0.975086 11.056994 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495022 3.601592 48 1 0 -1.346510 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414365 3.857453 5.491192 2.828179 0.000000 6 N 5.918663 5.158677 6.044079 3.047587 1.349151 7 N 7.604251 5.267276 5.338011 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074953 10 C 7.199031 5.799408 5.911987 3.990906 2.080843 11 C 6.558809 3.964820 5.037615 3.754219 1.344717 12 C 4.052408 3.005696 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744834 3.802890 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302494 9.520255 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505281 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667908 10.762679 5.995796 6.960611 22 C 6.075047 9.888372 11.539434 6.874200 7.863137 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249895 9.820767 5.529116 7.077630 25 C 4.973003 7.936145 8.906643 4.399955 6.066401 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045401 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994056 6.873603 6.522679 4.708324 3.122848 33 H 6.728615 3.344502 4.855361 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001379 6.793491 37 H 4.426877 8.677920 11.294881 6.499519 7.203621 38 H 6.776610 10.749750 12.580002 7.892965 8.702675 39 H 7.115644 9.692812 9.657539 5.724750 7.417931 40 H 4.911214 7.321513 7.914560 3.567129 5.593964 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108306 2.313099 6.128542 3.364951 2.072361 45 H 3.472941 3.844877 6.735544 2.717477 2.046572 46 H 4.221832 4.646542 5.538146 2.604293 5.144472 47 H 3.518554 4.379206 6.626855 3.933374 5.938470 48 H 4.646109 3.475036 4.927585 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083027 11.161476 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849484 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711099 6.398087 1.304306 8.879927 5.968651 17 C 5.997144 8.001866 2.305017 7.760174 7.317606 18 C 5.207992 7.321521 1.376173 6.856095 6.512306 19 C 8.153602 10.291441 6.471179 1.163359 9.006906 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462755 8.719629 3.724413 4.831542 7.648995 22 C 7.175666 9.430198 4.867730 3.509057 8.251541 23 C 7.107255 9.311226 5.075044 2.592278 8.082061 24 C 6.308715 8.458325 4.238823 3.509268 7.277871 25 C 5.492552 7.666706 2.858268 4.832167 6.595817 26 C 3.956525 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257636 5.156893 11.401960 4.591662 28 C 5.348998 4.780765 6.511810 12.710868 5.401277 29 C 6.049623 5.253061 7.185872 13.809296 6.093125 30 C 5.821921 5.226248 6.663021 13.695084 6.053934 31 C 4.845262 4.734380 5.331328 12.482712 5.328027 32 H 2.100639 2.150680 6.335913 9.550282 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924845 6.118859 36 H 6.861126 8.893530 3.349020 7.722133 8.170940 37 H 6.824865 9.042640 4.066019 5.637492 8.040835 38 H 7.996019 10.236481 5.828108 3.490162 9.043065 39 H 6.581245 8.608244 4.881062 3.490926 7.422794 40 H 5.110972 7.163619 2.511485 5.648211 6.181743 41 H 4.071544 4.329649 4.902119 10.586247 4.387270 42 H 6.986709 5.958500 8.262183 14.807140 6.900442 43 H 6.627054 5.915869 7.425732 14.613901 6.837918 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959013 9.579965 6.576259 47 H 6.617915 7.836975 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732663 4.781256 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225499 4.916064 5.463556 21 C 8.296079 6.323459 6.462048 6.129623 6.763635 22 C 9.167535 7.399496 7.522734 7.323845 7.871838 23 C 9.170495 7.597958 7.554992 7.514543 7.902720 24 C 8.299197 6.772823 6.532831 6.569519 6.830927 25 C 7.332772 5.582691 5.284211 5.209738 5.523338 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493840 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081205 5.685941 5.840073 4.953262 5.697629 37 H 8.535383 6.468693 6.753621 6.299212 7.052409 38 H 9.998895 8.254134 8.482636 8.257795 8.857622 39 H 8.556067 7.242479 6.880334 7.045018 7.164367 40 H 6.799394 5.117493 4.578750 4.582176 4.735836 41 H 3.864719 3.802703 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830259 6.574603 11.406287 7.713077 32 H 6.759473 7.928174 7.032809 8.803440 7.107659 33 H 5.676759 7.563828 7.156548 11.194110 8.009237 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079772 4.953015 9.799768 6.063343 45 H 2.559328 3.872743 3.486411 8.044742 4.415803 46 H 2.756281 4.797671 4.168665 8.517685 5.050025 47 H 2.702897 4.532626 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949004 7.849216 6.649387 27 C 8.626737 9.520292 9.268235 8.057032 6.988830 28 C 10.013034 10.904582 10.627078 9.395074 8.353980 29 C 10.780086 11.772773 11.621963 10.443727 9.319235 30 C 10.267459 11.363522 11.376711 10.291145 9.073513 31 C 8.911922 10.034645 10.110672 9.076482 7.823900 32 H 7.867487 8.299754 8.023396 7.273157 6.785168 33 H 9.013154 9.971213 10.031266 9.140899 8.092057 34 H 5.029532 5.920312 5.767780 4.661055 3.470602 35 H 6.797983 8.064119 8.383643 7.524492 6.151325 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173964 8.951186 8.567421 7.305163 6.340691 42 H 11.858645 12.838867 12.658544 11.460492 10.359560 43 H 11.003388 12.152331 12.248317 11.207791 9.956584 44 H 7.008899 8.164281 8.484997 7.726833 6.498061 45 H 5.334530 6.432034 6.740162 6.042637 4.862030 46 H 6.414540 7.393459 7.255442 6.088993 4.861680 47 H 6.811016 7.960331 8.092215 7.109943 5.798125 48 H 7.817978 8.910326 8.888741 7.764262 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411245 6.186123 6.971243 7.045934 33 H 3.029891 3.510053 3.877441 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289872 9.586883 10.019057 9.199671 37 H 8.272321 9.073226 10.446623 11.099607 10.462020 38 H 9.975142 10.539336 11.924621 12.764099 12.310554 39 H 8.075054 8.096462 9.378555 10.519678 10.509930 40 H 5.840166 6.067120 7.410102 8.421892 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785993 5.491127 5.257613 47 H 4.009170 4.748933 5.679552 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986975 4.937437 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733378 8.487903 5.171035 5.219397 37 H 9.082578 8.327746 9.187018 5.558397 6.815494 38 H 10.966879 9.048689 10.807326 6.942564 8.936773 39 H 9.374144 7.326307 9.422413 4.961482 8.060638 40 H 7.073693 6.437715 7.516868 2.702931 5.604248 41 H 3.371253 5.057008 4.095714 3.176298 4.531471 42 H 3.392062 7.728169 4.621492 6.934235 6.071579 43 H 2.137780 7.850296 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055819 46 H 4.260038 7.310676 6.159208 2.615240 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731756 9.991241 7.242785 5.377126 42 H 11.087191 12.184130 13.834678 11.494201 9.442588 43 H 9.715103 11.114756 13.068667 11.478340 9.188126 44 H 5.965652 7.011465 8.965215 8.253505 6.074776 45 H 4.771475 5.428492 7.244064 6.627511 4.575441 46 H 5.813914 6.860717 8.424548 6.308427 3.967544 47 H 5.432661 7.011771 8.900368 7.515204 5.116871 48 H 6.732062 8.111575 9.907311 8.017845 5.634450 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773146 0.000000 46 H 3.523815 6.455023 6.092634 4.758718 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845063 48 H 3.563137 5.188304 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574422102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030349132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000012 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2299 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2355 79. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000251 -0.000002994 -0.000001915 2 9 -0.000000526 -0.000001595 -0.000000914 3 9 0.000002073 0.000002614 0.000001312 4 8 0.000000587 0.000000716 0.000000452 5 7 -0.000001871 0.000000588 0.000000874 6 7 -0.000002452 0.000001564 0.000001280 7 7 -0.000002791 0.000002303 0.000001896 8 7 0.000000437 -0.000000882 -0.000000607 9 7 0.000000139 0.000002007 0.000001256 10 6 -0.000002712 0.000002160 0.000001911 11 6 -0.000002465 0.000001053 0.000001083 12 6 -0.000001382 -0.000000237 0.000000072 13 6 0.000000100 -0.000000203 -0.000000118 14 6 0.000000756 -0.000001294 -0.000000979 15 6 0.000002302 -0.000001200 -0.000001188 16 6 0.000000444 -0.000001596 -0.000001056 17 6 -0.000000324 -0.000002576 -0.000001479 18 6 0.000000058 -0.000001364 -0.000000990 19 6 0.000000162 0.000001381 0.000000933 20 6 0.000000022 -0.000000671 -0.000000451 21 6 -0.000000685 -0.000001060 -0.000000512 22 6 -0.000000787 -0.000000311 -0.000000075 23 6 0.000000115 0.000000720 0.000000387 24 6 0.000000824 0.000001120 0.000000506 25 6 0.000000754 0.000000446 0.000000133 26 6 0.000000513 0.000000160 -0.000000019 27 6 0.000001084 0.000001259 0.000000645 28 6 0.000001576 0.000001537 0.000000671 29 6 0.000001080 0.000000850 0.000000356 30 6 0.000000389 -0.000000222 -0.000000200 31 6 0.000000247 -0.000000601 -0.000000392 32 1 -0.000002999 0.000003065 0.000002479 33 1 -0.000002296 0.000000683 0.000000813 34 1 0.000000523 0.000000515 0.000000104 35 1 0.000000371 -0.000002003 -0.000001325 36 1 -0.000000731 -0.000003134 -0.000001871 37 1 -0.000001291 -0.000001885 -0.000000959 38 1 -0.000001226 -0.000000670 -0.000000191 39 1 0.000001400 0.000001952 0.000000996 40 1 0.000001344 0.000000715 0.000000241 41 1 0.000001460 0.000001835 0.000000903 42 1 0.000001370 0.000001120 0.000000453 43 1 0.000000159 -0.000000835 -0.000000564 44 1 -0.000001819 -0.000001040 -0.000000292 45 1 -0.000001713 -0.000000647 -0.000000138 46 1 0.000002707 -0.000000437 -0.000000750 47 1 0.000002733 -0.000001928 -0.000001704 48 1 0.000002595 -0.000000978 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000032 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 3.91D-11 DEPred=-5.62D-12 R=-6.96D+00 Trust test=-6.96D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.69128748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.520432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464210 9.475790 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095213 6 7 0 2.109123 10.876169 5.923587 7 7 0 2.699903 12.491239 4.453089 8 7 0 -0.529462 7.361486 6.476717 9 7 0 3.814896 4.263606 11.912353 10 6 0 3.051024 11.701018 5.500407 11 6 0 1.453073 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376699 7.099895 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201391 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417055 10.052481 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251701 5.350593 8.964500 25 6 0 1.295015 5.914486 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737364 5.970465 33 1 0 0.791196 12.502599 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125579 36 1 0 -2.739529 7.104578 8.979823 37 1 0 -0.985660 6.851650 10.484769 38 1 0 0.697435 5.832005 11.965094 39 1 0 3.163593 4.934111 8.548903 40 1 0 1.454386 5.936724 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414368 3.857458 5.491203 2.828172 0.000000 6 N 5.918657 5.158683 6.044111 3.047592 1.349151 7 N 7.604254 5.267291 5.338026 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022893 8.918359 10.074939 10 C 7.199027 5.799420 5.912020 3.990902 2.080843 11 C 6.558818 3.964833 5.037615 3.754203 1.344717 12 C 4.052414 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875122 18 C 2.541727 6.310524 8.754308 4.025745 5.293920 19 C 8.184068 11.505281 12.133928 7.885543 9.078203 20 C 3.979944 7.583908 9.423987 4.683237 5.988810 21 C 4.700435 8.667913 10.762685 5.995802 6.960614 22 C 6.075046 9.888376 11.539441 6.874206 7.863136 23 C 6.759568 10.151874 11.111768 6.676145 7.916690 24 C 6.290302 9.249890 9.820763 5.529111 7.077605 25 C 4.973005 7.936141 8.906638 4.399949 6.066376 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627960 31 C 5.594080 1.355625 4.073139 3.684588 3.621772 32 H 7.994048 6.873614 6.522724 4.708324 3.122847 33 H 6.728630 3.344515 4.855338 4.247142 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793492 37 H 4.426876 8.677930 11.294892 6.499530 7.203636 38 H 6.776609 10.749757 12.580013 7.892974 8.702681 39 H 7.115645 9.692804 9.657530 5.724740 7.417897 40 H 4.911216 7.321505 7.914548 3.567114 5.593928 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008082 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108319 2.313098 6.128543 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717478 2.046571 46 H 4.221828 4.646544 5.538139 2.604293 5.144469 47 H 3.518547 4.379209 6.626847 3.933374 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390480 0.000000 9 N 9.083005 11.161442 7.616853 0.000000 10 C 1.321603 1.358164 5.710043 9.849450 0.000000 11 C 2.203381 1.322076 5.622081 11.240217 2.086644 12 C 2.430592 3.595027 3.343742 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711090 6.398082 1.304306 8.879927 5.968642 17 C 5.997133 8.001863 2.305017 7.760174 7.317596 18 C 5.207977 7.321509 1.376173 6.856096 6.512289 19 C 8.153580 10.291409 6.471179 1.163359 9.006872 20 C 5.575663 7.805377 2.454857 5.389449 6.798390 21 C 6.462748 8.719623 3.724415 4.831541 7.648984 22 C 7.175656 9.430187 4.867731 3.509057 8.251525 23 C 7.107234 9.311197 5.075045 2.592278 8.082030 24 C 6.308682 8.458282 4.238822 3.509268 7.277826 25 C 5.492519 7.666667 2.858267 4.832168 6.595775 26 C 3.956541 4.229989 4.394267 11.252934 4.540622 27 C 4.285106 4.257644 5.156892 11.401963 4.591685 28 C 5.349027 4.780782 6.511809 12.710872 5.401307 29 C 6.049649 5.253085 7.185871 13.809298 6.093156 30 C 5.821940 5.226271 6.663021 13.695086 6.053959 31 C 4.845277 4.734396 5.331328 12.482713 5.328045 32 H 2.100639 2.150681 6.335894 9.550238 1.081672 33 H 3.230915 2.150446 6.104119 12.182882 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359046 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861116 8.893529 3.349020 7.722134 8.170930 37 H 6.824868 9.042649 4.066021 5.637492 8.040837 38 H 7.996015 10.236478 5.828110 3.490161 9.043056 39 H 6.581204 8.608187 4.881061 3.490927 7.422737 40 H 5.110930 7.163567 2.511483 5.648211 6.181689 41 H 4.071569 4.329650 4.902118 10.586251 4.387289 42 H 6.986737 5.958526 8.262182 14.807143 6.900476 43 H 6.627072 5.915895 7.425731 14.613903 6.837943 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591408 6.853675 2.959016 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732669 4.781259 3.914684 4.691802 18 C 6.620000 4.331809 4.226515 3.661933 4.345186 19 C 10.281978 8.883463 8.850535 8.888888 9.227830 20 C 7.321846 5.299509 5.225500 4.916065 5.463557 21 C 8.296082 6.323469 6.462055 6.129625 6.763635 22 C 9.167532 7.399503 7.522740 7.323847 7.871839 23 C 9.170476 7.597957 7.554992 7.514545 7.902723 24 C 8.299164 6.772813 6.532827 6.569519 6.830933 25 C 7.332741 5.582680 5.284206 5.209738 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493849 5.048854 4.347037 5.135730 5.138071 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365930 2.663780 1.921353 2.471824 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535399 6.468711 6.753632 6.299215 7.052406 38 H 9.998901 8.254146 8.482645 8.257798 8.857621 39 H 8.556022 7.242462 6.880325 7.045017 7.164375 40 H 6.799351 5.117473 4.578738 4.582175 4.735845 41 H 3.864709 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109389 43 H 4.862909 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713077 32 H 6.759463 7.928157 7.032787 8.803398 7.107630 33 H 5.676760 7.563838 7.156548 11.194093 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359002 5.079783 4.953022 9.799768 6.063347 45 H 2.559325 3.872747 3.486412 8.044743 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050027 47 H 2.702896 4.532621 4.420899 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057028 6.988824 28 C 10.013041 10.904589 10.627080 9.395070 8.353976 29 C 10.780092 11.772779 11.621965 10.443723 9.319230 30 C 10.267465 11.363527 11.376712 10.291142 9.073508 31 C 8.911928 10.034650 10.110673 9.076478 7.823895 32 H 7.867468 8.299730 8.023357 7.273104 6.785120 33 H 9.013162 9.971215 10.031251 9.140869 8.092030 34 H 5.029539 5.920318 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567423 7.305159 6.340685 42 H 11.858651 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008912 8.164291 8.484999 7.726827 6.498054 45 H 5.334541 6.432043 6.740162 6.042629 4.862020 46 H 6.414540 7.393460 7.255446 6.089000 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798133 48 H 7.817979 8.910327 8.888745 7.764268 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506548 5.411273 6.186162 6.971281 7.045964 33 H 3.029878 3.510032 3.877422 3.859452 3.416731 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975151 10.539346 11.924631 12.764108 12.310563 39 H 8.075045 8.096453 9.378547 10.519669 10.509923 40 H 5.840155 6.067107 7.410090 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362698 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986965 4.937418 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829450 8.733361 8.487916 5.171036 5.219397 37 H 9.082588 8.327741 9.187041 5.558406 6.815498 38 H 10.966887 9.048673 10.807336 6.942572 8.936775 39 H 9.374137 7.326242 9.422370 4.961475 8.060637 40 H 7.073684 6.437658 7.516828 2.702916 5.604246 41 H 3.371253 5.057036 4.095688 3.176298 4.531469 42 H 3.392062 7.728211 4.621485 6.934235 6.071577 43 H 2.137780 7.850325 3.939598 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055814 46 H 4.260037 7.310677 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242776 5.377113 42 H 11.087191 12.184140 13.834688 11.494193 9.442578 43 H 9.715104 11.114766 13.068675 11.478332 9.188118 44 H 5.965664 7.011487 8.965230 8.253492 6.074762 45 H 4.771480 5.428512 7.244077 6.627497 4.575422 46 H 5.813911 6.860715 8.424548 6.308437 3.967555 47 H 5.432655 7.011763 8.900363 7.515216 5.116886 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573647725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029575010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2767 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3125 1512. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000190 -0.000003036 -0.000001843 2 9 -0.000000492 -0.000001618 -0.000000953 3 9 0.000002153 0.000002612 0.000001268 4 8 0.000000638 0.000000779 0.000000274 5 7 -0.000002182 0.000000687 0.000000829 6 7 -0.000002129 0.000001348 0.000001234 7 7 -0.000002730 0.000002024 0.000001901 8 7 0.000000404 -0.000000879 -0.000000679 9 7 0.000000127 0.000001999 0.000001237 10 6 -0.000002731 0.000002480 0.000001931 11 6 -0.000002383 0.000001196 0.000001207 12 6 -0.000001450 -0.000000455 -0.000000023 13 6 0.000000192 -0.000000130 -0.000000146 14 6 0.000000741 -0.000001330 -0.000000938 15 6 0.000002300 -0.000001096 -0.000001074 16 6 0.000000348 -0.000001667 -0.000001131 17 6 -0.000000443 -0.000002499 -0.000001597 18 6 0.000000000 -0.000001384 -0.000000836 19 6 0.000000035 0.000001491 0.000000812 20 6 0.000000044 -0.000000671 -0.000000369 21 6 -0.000000705 -0.000001012 -0.000000566 22 6 -0.000000495 -0.000000437 -0.000000161 23 6 0.000000057 0.000000717 0.000000502 24 6 0.000000786 0.000001097 0.000000660 25 6 0.000000810 0.000000378 0.000000123 26 6 0.000000480 0.000000181 0.000000061 27 6 0.000001253 0.000001239 0.000000532 28 6 0.000001366 0.000001579 0.000000820 29 6 0.000001136 0.000000848 0.000000319 30 6 0.000000505 -0.000000254 -0.000000252 31 6 0.000000073 -0.000000512 -0.000000364 32 1 -0.000003028 0.000003056 0.000002448 33 1 -0.000002335 0.000000706 0.000000825 34 1 0.000000590 0.000000388 0.000000282 35 1 0.000000330 -0.000001984 -0.000001334 36 1 -0.000000650 -0.000003141 -0.000001868 37 1 -0.000001294 -0.000001841 -0.000000965 38 1 -0.000001224 -0.000000637 -0.000000216 39 1 0.000001356 0.000001938 0.000001000 40 1 0.000001316 0.000000714 0.000000197 41 1 0.000001452 0.000001833 0.000000919 42 1 0.000001355 0.000001118 0.000000491 43 1 0.000000140 -0.000000842 -0.000000553 44 1 -0.000001853 -0.000001019 -0.000000378 45 1 -0.000001714 -0.000000590 -0.000000066 46 1 0.000002715 -0.000000444 -0.000000757 47 1 0.000002723 -0.000001957 -0.000001718 48 1 0.000002600 -0.000000974 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000037 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 1.50D-11 DEPred=-5.52D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.75498627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 -0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -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 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.675335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464229 9.475805 0.054689 4 8 0 1.049264 8.394189 4.507856 5 7 0 1.082879 11.160502 5.095208 6 7 0 2.109131 10.876171 5.923562 7 7 0 2.699876 12.491264 4.453075 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814891 4.263590 11.912350 10 6 0 3.051018 11.701033 5.500378 11 6 0 1.453045 12.115845 4.224254 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447590 16 6 0 -1.519712 7.874377 5.800287 17 6 0 -2.201390 7.296839 8.062147 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735889 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034406 5.315557 10.349294 24 6 0 2.251684 5.350560 8.964497 25 6 0 1.295001 5.914456 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800108 0.739065 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024544 11.737380 5.970421 33 1 0 0.791152 12.502624 3.462588 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956944 4.125577 36 1 0 -2.739525 7.104589 8.979829 37 1 0 -0.985638 6.851691 10.484774 38 1 0 0.697454 5.832040 11.965098 39 1 0 3.163566 4.934058 8.548898 40 1 0 1.454362 5.936678 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544001 10.955183 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874438 45 1 0 -0.276059 10.079112 6.177955 46 1 0 -0.498531 6.482907 3.651314 47 1 0 -2.273877 6.495020 3.601591 48 1 0 -1.346508 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414363 3.857452 5.491189 2.828180 0.000000 6 N 5.918663 5.158676 6.044070 3.047585 1.349151 7 N 7.604249 5.267274 5.338006 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352103 9 N 9.344814 12.619546 13.022887 8.918356 10.074955 10 C 7.199030 5.799407 5.911978 3.990906 2.080843 11 C 6.558806 3.964819 5.037616 3.754223 1.344717 12 C 4.052406 3.005696 5.794457 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900318 2.441686 3.831635 15 C 3.744836 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505281 12.133923 7.885541 9.078219 20 C 3.979944 7.583907 9.423986 4.683236 5.988820 21 C 4.700435 8.667906 10.762676 5.995793 6.960607 22 C 6.075047 9.888370 11.539431 6.874197 7.863134 23 C 6.759568 10.151874 11.111764 6.676143 7.916705 24 C 6.290301 9.249896 9.820768 5.529118 7.077636 25 C 4.973003 7.936147 8.906645 4.399958 6.066407 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626400 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848567 3.620325 2.355970 4.946636 5.045399 30 C 6.926738 2.346904 3.614158 4.797021 4.627947 31 C 5.594078 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873601 6.522667 4.708323 3.122848 33 H 6.728610 3.344500 4.855367 4.247169 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244497 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426878 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579998 7.892962 8.702669 39 H 7.115643 9.692815 9.657542 5.724754 7.417941 40 H 4.911213 7.321516 7.914565 3.567135 5.593975 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368713 2.559799 4.514153 5.767060 5.364667 44 H 4.108303 2.313100 6.128542 3.364951 2.072361 45 H 3.472939 3.844878 6.735543 2.717477 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379205 6.626858 3.933374 5.938470 48 H 4.646110 3.475035 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429585 6.390497 0.000000 9 N 9.083030 11.161481 7.616852 0.000000 10 C 1.321603 1.358164 5.710063 9.849489 0.000000 11 C 2.203381 1.322076 5.622093 11.240243 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268305 4.342522 2.936185 9.932445 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327116 6.707390 16 C 4.711100 6.398088 1.304306 8.879926 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207994 7.321523 1.376173 6.856095 6.512308 19 C 8.153605 10.291446 6.471178 1.163359 9.006911 20 C 5.575684 7.805399 2.454857 5.389448 6.798417 21 C 6.462753 8.719626 3.724413 4.831541 7.648994 22 C 7.175664 9.430197 4.867730 3.509057 8.251541 23 C 7.107258 9.311231 5.075044 2.592278 8.082066 24 C 6.308723 8.458336 4.238823 3.509268 7.277881 25 C 5.492560 7.666716 2.858268 4.832167 6.595827 26 C 3.956521 4.229981 4.394268 11.252931 4.540603 27 C 4.285075 4.257634 5.156894 11.401959 4.591656 28 C 5.348990 4.780762 6.511810 12.710867 5.401269 29 C 6.049616 5.253057 7.185872 13.809295 6.093118 30 C 5.821916 5.226244 6.663021 13.695083 6.053929 31 C 4.845259 4.734378 5.331328 12.482711 5.328024 32 H 2.100639 2.150680 6.335916 9.550288 1.081672 33 H 3.230915 2.150446 6.104128 12.182904 3.146765 34 H 3.244096 4.993195 1.871397 8.084034 4.359059 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861127 8.893528 3.349020 7.722133 8.170940 37 H 6.824858 9.042632 4.066018 5.637493 8.040828 38 H 7.996015 10.236476 5.828107 3.490162 9.043061 39 H 6.581257 8.608260 4.881062 3.490926 7.422809 40 H 5.110985 7.163635 2.511486 5.648211 6.181758 41 H 4.071536 4.329648 4.902120 10.586246 4.387264 42 H 6.986702 5.958494 8.262183 14.807139 6.900435 43 H 6.627050 5.915865 7.425731 14.613901 6.837913 44 H 3.262784 3.967371 4.052492 10.891575 4.125059 45 H 2.527677 4.201175 2.745725 9.134520 3.762869 46 H 5.591403 6.853684 2.959012 9.579964 6.576259 47 H 6.617915 7.836975 3.472763 10.541399 7.685211 48 H 6.028812 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413983 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781256 3.914684 4.691806 18 C 6.620006 4.331806 4.226513 3.661932 4.345186 19 C 10.282003 8.883465 8.850533 8.888886 9.227825 20 C 7.321858 5.299507 5.225499 4.916064 5.463556 21 C 8.296075 6.323455 6.462045 6.129622 6.763636 22 C 9.167532 7.399492 7.522731 7.323844 7.871838 23 C 9.170497 7.597958 7.554991 7.514543 7.902719 24 C 8.299205 6.772826 6.532833 6.569519 6.830925 25 C 7.332780 5.582694 5.284213 5.209738 5.523337 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199792 4.366736 3.844403 4.425716 4.666135 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552771 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365950 2.663783 1.921355 2.471826 3.048570 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535374 6.468685 6.753616 6.299210 7.052410 38 H 9.998890 8.254128 8.482632 8.257794 8.857622 39 H 8.556080 7.242484 6.880337 7.045018 7.164365 40 H 6.799408 5.117500 4.578754 4.582177 4.735834 41 H 3.864721 3.802702 2.723000 3.875161 3.838160 42 H 5.317818 6.094000 5.431359 6.189485 6.109396 43 H 4.862891 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810895 4.225616 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977075 8.523887 12.808930 9.494788 30 C 5.864822 8.201985 7.933820 12.641436 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759475 7.928175 7.032812 8.803447 7.107664 33 H 5.676759 7.563825 7.156548 11.194113 8.009237 34 H 2.412190 4.131126 3.107943 7.020670 3.706119 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358995 5.079769 4.953014 9.799767 6.063341 45 H 2.559328 3.872741 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517684 5.050025 47 H 2.702897 4.532628 4.420901 9.432834 5.596719 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999522 8.949004 7.849218 6.649389 27 C 8.626734 9.520289 9.268235 8.057033 6.988832 28 C 10.013031 10.904580 10.627077 9.395076 8.353982 29 C 10.780083 11.772771 11.621963 10.443728 9.319237 30 C 10.267457 11.363519 11.376711 10.291147 9.073515 31 C 8.911919 10.034643 10.110671 9.076484 7.823901 32 H 7.867486 8.299754 8.023403 7.273169 6.785179 33 H 9.013150 9.971209 10.031268 9.140906 8.092065 34 H 5.029530 5.920310 5.767779 4.661056 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567420 7.305165 6.340693 42 H 11.858642 12.838864 12.658544 11.460493 10.359562 43 H 11.003385 12.152329 12.248316 11.207792 9.956586 44 H 7.008894 8.164277 8.484997 7.726836 6.498064 45 H 5.334526 6.432030 6.740162 6.042641 4.862034 46 H 6.414540 7.393459 7.255441 6.088991 4.861677 47 H 6.811018 7.960333 8.092214 7.109940 5.798123 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411237 6.186113 6.971234 7.045928 33 H 3.029895 3.510060 3.877446 3.859464 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048138 5.009179 5.062404 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272316 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075057 8.096466 9.378559 10.519681 10.509933 40 H 5.840170 6.067124 7.410106 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960763 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679554 6.002381 5.433434 48 H 2.665080 3.207654 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986976 4.937441 0.000000 35 H 2.822265 7.099924 4.713159 3.478065 0.000000 36 H 7.829447 8.733379 8.487898 5.171035 5.219397 37 H 9.082573 8.327741 9.187009 5.558393 6.815493 38 H 10.966876 9.048686 10.807319 6.942561 8.936772 39 H 9.374147 7.326324 9.422425 4.961485 8.060639 40 H 7.073697 6.437731 7.516881 2.702936 5.604249 41 H 3.371253 5.057000 4.095721 3.176297 4.531472 42 H 3.392062 7.728159 4.621495 6.934235 6.071580 43 H 2.137780 7.850290 3.939587 6.552773 4.572899 44 H 2.797608 5.163373 2.683799 3.641946 2.564583 45 H 4.096523 4.613904 3.792831 2.552915 3.055820 46 H 4.260038 7.310674 6.159213 2.615240 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764833 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991237 7.242789 5.377132 42 H 11.087191 12.184125 13.834674 11.494205 9.442592 43 H 9.715102 11.114752 13.068663 11.478343 9.188129 44 H 5.965648 7.011457 8.965209 8.253510 6.074782 45 H 4.771473 5.428484 7.244058 6.627517 4.575449 46 H 5.813916 6.860719 8.424549 6.308424 3.967540 47 H 5.432664 7.011774 8.900371 7.515200 5.116867 48 H 6.732063 8.111576 9.907311 8.017843 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957389 4.510143 0.000000 45 H 4.539567 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.585999 4.420073 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8575201198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8031128158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000016 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1104 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 -0.000002995 -0.000001907 2 9 -0.000000554 -0.000001586 -0.000000896 3 9 0.000002042 0.000002619 0.000001336 4 8 0.000000608 0.000000706 0.000000484 5 7 -0.000001878 0.000000620 0.000000815 6 7 -0.000002436 0.000001521 0.000001409 7 7 -0.000002907 0.000002258 0.000001959 8 7 0.000000530 -0.000000907 -0.000000604 9 7 0.000000181 0.000001984 0.000001293 10 6 -0.000002672 0.000002208 0.000001796 11 6 -0.000002372 0.000001124 0.000001001 12 6 -0.000001416 -0.000000236 0.000000076 13 6 0.000000063 -0.000000253 -0.000000094 14 6 0.000000784 -0.000001282 -0.000000992 15 6 0.000002293 -0.000001234 -0.000001213 16 6 0.000000356 -0.000001548 -0.000001080 17 6 -0.000000284 -0.000002584 -0.000001495 18 6 -0.000000004 -0.000001372 -0.000000909 19 6 0.000000068 0.000001429 0.000000857 20 6 0.000000021 -0.000000661 -0.000000490 21 6 -0.000000671 -0.000001076 -0.000000474 22 6 -0.000000815 -0.000000291 -0.000000080 23 6 0.000000185 0.000000686 0.000000410 24 6 0.000000829 0.000001110 0.000000534 25 6 0.000000754 0.000000454 0.000000132 26 6 0.000000531 0.000000152 -0.000000025 27 6 0.000001089 0.000001257 0.000000637 28 6 0.000001594 0.000001552 0.000000620 29 6 0.000001087 0.000000830 0.000000387 30 6 0.000000389 -0.000000220 -0.000000213 31 6 0.000000256 -0.000000587 -0.000000428 32 1 -0.000003011 0.000003047 0.000002492 33 1 -0.000002283 0.000000661 0.000000847 34 1 0.000000498 0.000000544 0.000000075 35 1 0.000000376 -0.000002000 -0.000001320 36 1 -0.000000740 -0.000003125 -0.000001890 37 1 -0.000001289 -0.000001887 -0.000000961 38 1 -0.000001231 -0.000000664 -0.000000199 39 1 0.000001394 0.000001954 0.000000983 40 1 0.000001347 0.000000707 0.000000238 41 1 0.000001460 0.000001834 0.000000907 42 1 0.000001369 0.000001120 0.000000456 43 1 0.000000162 -0.000000835 -0.000000563 44 1 -0.000001817 -0.000001034 -0.000000278 45 1 -0.000001709 -0.000000675 -0.000000127 46 1 0.000002711 -0.000000436 -0.000000746 47 1 0.000002737 -0.000001917 -0.000001698 48 1 0.000002594 -0.000000973 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000034 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -4.14D-11 DEPred=-9.68D-12 R= 4.28D+00 Trust test= 4.28D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.83390312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.723837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475794 0.054678 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095212 6 7 0 2.109124 10.876170 5.923582 7 7 0 2.699896 12.491245 4.453086 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263601 11.912353 10 6 0 3.051022 11.701022 5.500401 11 6 0 1.453066 12.115830 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083993 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099894 3.447590 16 6 0 -1.519711 7.874381 5.800286 17 6 0 -2.201391 7.296835 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735898 11.210894 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089883 6.417061 10.052482 22 6 0 0.857217 5.852478 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251696 5.350584 8.964499 25 6 0 1.295011 5.914477 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203939 9.323245 2.033705 28 6 0 1.350980 9.800101 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748832 10.926074 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024541 11.737368 5.970456 33 1 0 0.791186 12.502605 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125578 36 1 0 -2.739528 7.104582 8.979824 37 1 0 -0.985654 6.851662 10.484771 38 1 0 0.697440 5.832015 11.965095 39 1 0 3.163585 4.934096 8.548901 40 1 0 1.454379 5.936711 7.061481 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543988 10.955176 -0.885126 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498535 6.482909 3.651312 47 1 0 -2.273881 6.495024 3.601592 48 1 0 -1.346513 7.412872 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414366 3.857457 5.491200 2.828174 0.000000 6 N 5.918657 5.158681 6.044102 3.047591 1.349150 7 N 7.604252 5.267287 5.338023 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352094 9 N 9.344814 12.619546 13.022893 8.918358 10.074943 10 C 7.199026 5.799417 5.912011 3.990904 2.080843 11 C 6.558814 3.964830 5.037615 3.754208 1.344717 12 C 4.052411 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831634 15 C 3.744832 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302495 9.520254 4.940033 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184067 11.505281 12.133928 7.885543 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667911 10.762683 5.995800 6.960612 22 C 6.075046 9.888375 11.539439 6.874204 7.863135 23 C 6.759568 10.151874 11.111768 6.676145 7.916694 24 C 6.290302 9.249892 9.820765 5.529113 7.077613 25 C 4.973004 7.936142 8.906641 4.399952 6.066384 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602523 4.082106 1.346418 4.033787 4.571503 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627957 31 C 5.594079 1.355625 4.073139 3.684588 3.621770 32 H 7.994048 6.873611 6.522712 4.708324 3.122847 33 H 6.728625 3.344512 4.855344 4.247148 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237579 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214656 10.599991 6.001380 6.793490 37 H 4.426876 8.677926 11.294888 6.499525 7.203628 38 H 6.776609 10.749754 12.580010 7.892971 8.702677 39 H 7.115645 9.692807 9.657534 5.724745 7.417909 40 H 4.911215 7.321508 7.914553 3.567120 5.593941 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368713 2.559799 4.514153 5.767061 5.364677 44 H 4.108314 2.313098 6.128543 3.364951 2.072361 45 H 3.472941 3.844873 6.735548 2.717477 2.046572 46 H 4.221829 4.646544 5.538142 2.604293 5.144470 47 H 3.518550 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475038 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083011 11.161451 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849459 0.000000 11 C 2.203381 1.322076 5.622083 11.240223 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327120 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001863 2.305017 7.760174 7.317597 18 C 5.207981 7.321512 1.376173 6.856096 6.512293 19 C 8.153586 10.291418 6.471179 1.163359 9.006882 20 C 5.575668 7.805382 2.454857 5.389448 6.798396 21 C 6.462748 8.719623 3.724414 4.831541 7.648985 22 C 7.175657 9.430188 4.867731 3.509057 8.251528 23 C 7.107240 9.311205 5.075045 2.592278 8.082038 24 C 6.308693 8.458296 4.238823 3.509268 7.277840 25 C 5.492530 7.666679 2.858267 4.832168 6.595788 26 C 3.956537 4.229988 4.394267 11.252934 4.540618 27 C 4.285100 4.257642 5.156893 11.401963 4.591679 28 C 5.349019 4.780778 6.511809 12.710871 5.401299 29 C 6.049642 5.253079 7.185872 13.809298 6.093148 30 C 5.821935 5.226265 6.663021 13.695086 6.053953 31 C 4.845273 4.734392 5.331328 12.482713 5.328041 32 H 2.100639 2.150681 6.335899 9.550250 1.081672 33 H 3.230915 2.150446 6.104121 12.182887 3.146765 34 H 3.244093 4.993179 1.871395 8.084037 4.359049 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861117 8.893527 3.349020 7.722134 8.170931 37 H 6.824863 9.042643 4.066020 5.637492 8.040832 38 H 7.996013 10.236476 5.828109 3.490161 9.043056 39 H 6.581219 8.608206 4.881061 3.490927 7.422757 40 H 5.110945 7.163585 2.511484 5.648211 6.181708 41 H 4.071562 4.329650 4.902119 10.586251 4.387284 42 H 6.986730 5.958519 8.262182 14.807142 6.900467 43 H 6.627067 5.915888 7.425731 14.613902 6.837937 44 H 3.262780 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579969 6.576259 47 H 6.617916 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732666 4.781258 3.914684 4.691803 18 C 6.620001 4.331808 4.226514 3.661933 4.345186 19 C 10.281984 8.883464 8.850535 8.888887 9.227829 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296079 6.323465 6.462052 6.129624 6.763635 22 C 9.167531 7.399500 7.522737 7.323846 7.871839 23 C 9.170481 7.597957 7.554992 7.514544 7.902722 24 C 8.299175 6.772816 6.532829 6.569519 6.830931 25 C 7.332751 5.582684 5.284208 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185644 4.691622 3.804264 4.784177 4.697605 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081208 5.685944 5.840075 4.953262 5.697627 37 H 8.535391 6.468703 6.753628 6.299214 7.052407 38 H 9.998897 8.254141 8.482641 8.257797 8.857621 39 H 8.556037 7.242469 6.880329 7.045017 7.164372 40 H 6.799366 5.117481 4.578743 4.582175 4.735842 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317828 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181691 2.753363 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977075 8.523888 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928160 7.032792 8.803409 7.107637 33 H 5.676759 7.563834 7.156547 11.194098 8.009231 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767014 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826087 44 H 3.359000 5.079779 4.953020 9.799768 6.063345 45 H 2.559325 3.872744 3.486411 8.044742 4.415803 46 H 2.756281 4.797669 4.168665 8.517688 5.050026 47 H 2.702897 4.532623 4.420899 9.432838 5.596719 48 H 3.435155 5.726816 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999529 8.949005 7.849214 6.649384 27 C 8.626742 9.520296 9.268237 8.057030 6.988827 28 C 10.013039 10.904587 10.627080 9.395073 8.353978 29 C 10.780090 11.772777 11.621965 10.443725 9.319232 30 C 10.267463 11.363525 11.376712 10.291143 9.073511 31 C 8.911926 10.034648 10.110673 9.076480 7.823897 32 H 7.867471 8.299734 8.023368 7.273121 6.785136 33 H 9.013158 9.971213 10.031255 9.140879 8.092039 34 H 5.029536 5.920316 5.767781 4.661053 3.470599 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951191 8.567423 7.305161 6.340688 42 H 11.858649 12.838871 12.658546 11.460490 10.359558 43 H 11.003391 12.152335 12.248318 11.207789 9.956582 44 H 7.008907 8.164287 8.484998 7.726829 6.498057 45 H 5.334537 6.432039 6.740162 6.042632 4.862023 46 H 6.414540 7.393460 7.255444 6.088997 4.861684 47 H 6.811014 7.960330 8.092217 7.109948 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506543 5.411266 6.186152 6.971271 7.045956 33 H 3.029882 3.510038 3.877427 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272327 9.073233 10.446630 11.099614 10.462026 38 H 9.975148 10.539342 11.924628 12.764105 12.310559 39 H 8.075049 8.096458 9.378551 10.519673 10.509926 40 H 5.840159 6.067113 7.410095 8.421886 8.264982 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685454 4.785989 5.491125 5.257612 47 H 4.009169 4.748930 5.679548 6.002376 5.433432 48 H 2.665079 3.207648 3.966905 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937423 0.000000 35 H 2.822265 7.099925 4.713166 3.478063 0.000000 36 H 7.829449 8.733364 8.487911 5.171036 5.219397 37 H 9.082584 8.327738 9.187031 5.558403 6.815496 38 H 10.966884 9.048673 10.807331 6.942569 8.936774 39 H 9.374140 7.326264 9.422385 4.961478 8.060637 40 H 7.073688 6.437678 7.516842 2.702922 5.604247 41 H 3.371253 5.057029 4.095695 3.176298 4.531469 42 H 3.392062 7.728200 4.621487 6.934235 6.071578 43 H 2.137780 7.850317 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683809 3.641946 2.564588 45 H 4.096522 4.613898 3.792836 2.552914 3.055815 46 H 4.260038 7.310676 6.159199 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764843 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963953 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731764 9.991248 7.242780 5.377119 42 H 11.087191 12.184136 13.834685 11.494197 9.442582 43 H 9.715103 11.114762 13.068672 11.478336 9.188121 44 H 5.965659 7.011478 8.965224 8.253497 6.074768 45 H 4.771477 5.428503 7.244072 6.627503 4.575430 46 H 5.813912 6.860716 8.424548 6.308433 3.967551 47 H 5.432657 7.011766 8.900365 7.515211 5.116880 48 H 6.732060 8.111575 9.907312 8.017849 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523811 6.455020 6.092634 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911072 4.845061 48 H 3.563133 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574047999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029975214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000012 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3619 723. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000191 -0.000003035 -0.000001841 2 9 -0.000000490 -0.000001615 -0.000000950 3 9 0.000002150 0.000002610 0.000001270 4 8 0.000000658 0.000000781 0.000000283 5 7 -0.000002208 0.000000776 0.000000738 6 7 -0.000002065 0.000001323 0.000001313 7 7 -0.000002840 0.000002025 0.000001841 8 7 0.000000423 -0.000000891 -0.000000658 9 7 0.000000084 0.000002024 0.000001199 10 6 -0.000002735 0.000002446 0.000001967 11 6 -0.000002324 0.000001204 0.000001196 12 6 -0.000001467 -0.000000477 -0.000000030 13 6 0.000000162 -0.000000134 -0.000000146 14 6 0.000000759 -0.000001311 -0.000000945 15 6 0.000002294 -0.000001110 -0.000001083 16 6 0.000000316 -0.000001664 -0.000001135 17 6 -0.000000394 -0.000002512 -0.000001616 18 6 -0.000000003 -0.000001395 -0.000000790 19 6 0.000000276 0.000001347 0.000001026 20 6 0.000000038 -0.000000660 -0.000000397 21 6 -0.000000704 -0.000001014 -0.000000616 22 6 -0.000000651 -0.000000361 -0.000000114 23 6 -0.000000024 0.000000766 0.000000426 24 6 0.000000794 0.000001109 0.000000497 25 6 0.000000752 0.000000413 0.000000132 26 6 0.000000489 0.000000177 0.000000058 27 6 0.000001256 0.000001235 0.000000534 28 6 0.000001356 0.000001589 0.000000808 29 6 0.000001150 0.000000837 0.000000323 30 6 0.000000504 -0.000000253 -0.000000255 31 6 0.000000066 -0.000000506 -0.000000365 32 1 -0.000003016 0.000003057 0.000002458 33 1 -0.000002313 0.000000690 0.000000853 34 1 0.000000584 0.000000392 0.000000279 35 1 0.000000333 -0.000001982 -0.000001331 36 1 -0.000000659 -0.000003135 -0.000001874 37 1 -0.000001284 -0.000001855 -0.000000959 38 1 -0.000001211 -0.000000652 -0.000000191 39 1 0.000001389 0.000001927 0.000001006 40 1 0.000001329 0.000000710 0.000000212 41 1 0.000001449 0.000001833 0.000000920 42 1 0.000001352 0.000001118 0.000000493 43 1 0.000000140 -0.000000841 -0.000000553 44 1 -0.000001854 -0.000001015 -0.000000372 45 1 -0.000001708 -0.000000602 -0.000000063 46 1 0.000002716 -0.000000442 -0.000000755 47 1 0.000002723 -0.000001956 -0.000001716 48 1 0.000002599 -0.000000973 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000032 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 1.32D-11 DEPred=-5.72D-12 R=-2.30D+00 Trust test=-2.30D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.76351947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.809464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984564 6.706577 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464229 9.475805 0.054689 4 8 0 1.049265 8.394189 4.507856 5 7 0 1.082879 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923561 7 7 0 2.699874 12.491266 4.453074 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263588 11.912351 10 6 0 3.051018 11.701035 5.500377 11 6 0 1.453043 12.115846 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387619 8.322158 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296840 8.062147 18 6 0 -0.888186 7.035688 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251684 5.350558 8.964497 25 6 0 1.295000 5.914455 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350991 9.800108 0.739065 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737383 5.970420 33 1 0 0.791151 12.502624 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104590 8.979829 37 1 0 -0.985638 6.851693 10.484775 38 1 0 0.697454 5.832041 11.965099 39 1 0 3.163565 4.934055 8.548898 40 1 0 1.454361 5.936676 7.061478 41 1 0 1.972800 8.705786 2.481433 42 1 0 0.544001 10.955183 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975088 11.056991 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498531 6.482906 3.651314 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346507 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857451 5.491189 2.828180 0.000000 6 N 5.918663 5.158675 6.044070 3.047586 1.349151 7 N 7.604248 5.267273 5.338007 4.417414 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619547 13.022889 8.918357 10.074957 10 C 7.199030 5.799406 5.911977 3.990907 2.080843 11 C 6.558805 3.964818 5.037616 3.754224 1.344717 12 C 4.052405 3.005696 5.794457 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293927 19 C 8.184067 11.505282 12.133924 7.885542 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667905 10.762676 5.995793 6.960608 22 C 6.075047 9.888370 11.539432 6.874197 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249897 9.820769 5.529118 7.077638 25 C 4.973003 7.936147 8.906646 4.399958 6.066409 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873600 6.522666 4.708324 3.122848 33 H 6.728609 3.344499 4.855367 4.247169 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793488 37 H 4.426878 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579998 7.892962 8.702670 39 H 7.115643 9.692815 9.657543 5.724755 7.417944 40 H 4.911213 7.321517 7.914566 3.567136 5.593978 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108301 2.313100 6.128542 3.364951 2.072361 45 H 3.472938 3.844878 6.735543 2.717476 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518558 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083033 11.161485 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849494 0.000000 11 C 2.203381 1.322076 5.622094 11.240245 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879927 5.968653 17 C 5.997146 8.001865 2.305017 7.760174 7.317607 18 C 5.207995 7.321524 1.376173 6.856095 6.512310 19 C 8.153608 10.291449 6.471178 1.163359 9.006915 20 C 5.575686 7.805401 2.454857 5.389448 6.798419 21 C 6.462754 8.719627 3.724413 4.831542 7.648995 22 C 7.175666 9.430199 4.867730 3.509058 8.251543 23 C 7.107261 9.311234 5.075044 2.592278 8.082070 24 C 6.308726 8.458340 4.238823 3.509268 7.277885 25 C 5.492563 7.666720 2.858268 4.832168 6.595831 26 C 3.956521 4.229980 4.394268 11.252932 4.540603 27 C 4.285075 4.257634 5.156894 11.401960 4.591656 28 C 5.348990 4.780761 6.511810 12.710868 5.401269 29 C 6.049616 5.253056 7.185873 13.809295 6.093117 30 C 5.821915 5.226243 6.663021 13.695084 6.053928 31 C 4.845258 4.734376 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335917 9.550294 1.081672 33 H 3.230915 2.150446 6.104128 12.182907 3.146765 34 H 3.244097 4.993196 1.871397 8.084035 4.359060 35 H 5.084491 6.084801 3.317761 10.924846 6.118858 36 H 6.861128 8.893528 3.349020 7.722133 8.170941 37 H 6.824859 9.042632 4.066017 5.637493 8.040829 38 H 7.996016 10.236478 5.828107 3.490162 9.043063 39 H 6.581261 8.608265 4.881062 3.490926 7.422814 40 H 5.110989 7.163639 2.511486 5.648211 6.181762 41 H 4.071537 4.329649 4.902120 10.586247 4.387264 42 H 6.986702 5.958493 8.262183 14.807139 6.900433 43 H 6.627049 5.915863 7.425732 14.613902 6.837912 44 H 3.262784 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762869 46 H 5.591404 6.853685 2.959012 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620007 4.331805 4.226513 3.661932 4.345186 19 C 10.282005 8.883466 8.850534 8.888886 9.227825 20 C 7.321860 5.299507 5.225499 4.916064 5.463555 21 C 8.296076 6.323455 6.462045 6.129622 6.763636 22 C 9.167533 7.399492 7.522731 7.323844 7.871838 23 C 9.170500 7.597958 7.554991 7.514543 7.902718 24 C 8.299208 6.772827 6.532834 6.569519 6.830925 25 C 7.332782 5.582695 5.284214 5.209738 5.523336 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493838 5.048851 4.347037 5.135733 5.138077 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365951 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081201 5.685937 5.840072 4.953262 5.697631 37 H 8.535374 6.468684 6.753616 6.299210 7.052410 38 H 9.998890 8.254128 8.482632 8.257794 8.857622 39 H 8.556083 7.242486 6.880338 7.045018 7.164364 40 H 6.799411 5.117501 4.578755 4.582177 4.735833 41 H 3.864722 3.802703 2.723000 3.875161 3.838159 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225616 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759476 7.928176 7.032814 8.803451 7.107666 33 H 5.676759 7.563824 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673169 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079767 4.953013 9.799768 6.063341 45 H 2.559328 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797672 4.168665 8.517683 5.050024 47 H 2.702897 4.532629 4.420900 9.432834 5.596718 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849219 6.649390 27 C 8.626734 9.520289 9.268235 8.057034 6.988832 28 C 10.013031 10.904580 10.627077 9.395076 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363519 11.376711 10.291148 9.073515 31 C 8.911919 10.034643 10.110672 9.076485 7.823902 32 H 7.867488 8.299757 8.023407 7.273174 6.785184 33 H 9.013150 9.971210 10.031270 9.140909 8.092066 34 H 5.029530 5.920310 5.767780 4.661057 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567421 7.305165 6.340694 42 H 11.858642 12.838864 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956586 44 H 7.008893 8.164276 8.484997 7.726836 6.498064 45 H 5.334525 6.432030 6.740162 6.042641 4.862034 46 H 6.414540 7.393458 7.255440 6.088990 4.861677 47 H 6.811018 7.960333 8.092214 7.109939 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411237 6.186113 6.971233 7.045926 33 H 3.029894 3.510060 3.877447 3.859463 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446619 11.099602 10.462015 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075058 8.096467 9.378560 10.519682 10.509934 40 H 5.840171 6.067125 7.410107 8.421897 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362672 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937442 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733380 8.487897 5.171035 5.219397 37 H 9.082573 8.327742 9.187008 5.558393 6.815493 38 H 10.966875 9.048688 10.807320 6.942561 8.936772 39 H 9.374148 7.326330 9.422428 4.961486 8.060639 40 H 7.073698 6.437736 7.516883 2.702937 5.604249 41 H 3.371253 5.057001 4.095722 3.176298 4.531471 42 H 3.392062 7.728158 4.621494 6.934235 6.071580 43 H 2.137780 7.850288 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055820 46 H 4.260038 7.310675 6.159213 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242790 5.377133 42 H 11.087191 12.184125 13.834674 11.494206 9.442593 43 H 9.715102 11.114751 13.068663 11.478344 9.188130 44 H 5.965647 7.011456 8.965208 8.253511 6.074783 45 H 4.771472 5.428483 7.244057 6.627517 4.575449 46 H 5.813916 6.860718 8.424548 6.308423 3.967539 47 H 5.432664 7.011775 8.900371 7.515199 5.116865 48 H 6.732064 8.111576 9.907311 8.017842 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455025 6.092635 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.585999 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574759006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030685964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2770 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2064 697. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 -0.000002992 -0.000001909 2 9 -0.000000532 -0.000001593 -0.000000910 3 9 0.000002068 0.000002614 0.000001317 4 8 0.000000608 0.000000715 0.000000465 5 7 -0.000001914 0.000000614 0.000000843 6 7 -0.000002421 0.000001537 0.000001335 7 7 -0.000002838 0.000002279 0.000001911 8 7 0.000000469 -0.000000882 -0.000000629 9 7 0.000000171 0.000001988 0.000001283 10 6 -0.000002704 0.000002190 0.000001868 11 6 -0.000002402 0.000001075 0.000001063 12 6 -0.000001395 -0.000000248 0.000000063 13 6 0.000000065 -0.000000211 -0.000000113 14 6 0.000000775 -0.000001278 -0.000000980 15 6 0.000002293 -0.000001218 -0.000001197 16 6 0.000000409 -0.000001593 -0.000001061 17 6 -0.000000308 -0.000002578 -0.000001495 18 6 0.000000028 -0.000001369 -0.000000944 19 6 0.000000026 0.000001459 0.000000820 20 6 0.000000027 -0.000000665 -0.000000476 21 6 -0.000000663 -0.000001078 -0.000000482 22 6 -0.000000736 -0.000000330 -0.000000096 23 6 0.000000164 0.000000694 0.000000412 24 6 0.000000819 0.000001109 0.000000589 25 6 0.000000769 0.000000443 0.000000146 26 6 0.000000522 0.000000154 -0.000000021 27 6 0.000001086 0.000001256 0.000000649 28 6 0.000001575 0.000001547 0.000000651 29 6 0.000001088 0.000000840 0.000000363 30 6 0.000000386 -0.000000221 -0.000000202 31 6 0.000000245 -0.000000594 -0.000000402 32 1 -0.000003001 0.000003057 0.000002486 33 1 -0.000002295 0.000000678 0.000000827 34 1 0.000000515 0.000000522 0.000000097 35 1 0.000000375 -0.000002002 -0.000001322 36 1 -0.000000741 -0.000003128 -0.000001873 37 1 -0.000001296 -0.000001882 -0.000000957 38 1 -0.000001231 -0.000000664 -0.000000207 39 1 0.000001385 0.000001958 0.000000990 40 1 0.000001346 0.000000710 0.000000235 41 1 0.000001459 0.000001835 0.000000905 42 1 0.000001369 0.000001121 0.000000454 43 1 0.000000160 -0.000000835 -0.000000564 44 1 -0.000001818 -0.000001035 -0.000000285 45 1 -0.000001707 -0.000000661 -0.000000136 46 1 0.000002708 -0.000000436 -0.000000748 47 1 0.000002735 -0.000001924 -0.000001702 48 1 0.000002594 -0.000000976 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000029 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -2.41D-11 DEPred=-5.81D-12 R= 4.15D+00 Trust test= 4.15D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.48576131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D12 -3.05390 -0.00000 0.00000 -0.00000 -0.00000 -3.05390 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09594 D14 -1.55407 -0.00000 0.00000 -0.00001 -0.00001 -1.55409 D15 2.58969 -0.00000 0.00000 -0.00002 -0.00002 2.58967 D16 0.54082 -0.00000 0.00000 -0.00002 -0.00002 0.54080 D17 1.48017 -0.00000 0.00000 -0.00001 -0.00001 1.48016 D18 -0.65926 -0.00000 0.00000 -0.00001 -0.00001 -0.65927 D19 -2.70813 -0.00000 0.00000 -0.00001 -0.00001 -2.70814 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13477 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00000 0.00000 0.00000 0.00665 D25 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00001 0.00001 -1.81005 D66 1.32961 0.00000 0.00000 0.00000 0.00000 1.32962 D67 0.27582 0.00000 0.00000 0.00001 0.00001 0.27583 D68 -2.86770 -0.00000 0.00000 0.00000 0.00000 -2.86770 D69 -0.01405 -0.00000 0.00000 -0.00000 -0.00000 -0.01405 D70 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D71 3.10078 -0.00000 0.00000 0.00000 0.00000 3.10078 D72 -0.02840 0.00000 0.00000 0.00000 0.00000 -0.02840 D73 2.85477 0.00000 0.00000 0.00001 0.00001 2.85478 D74 -0.28468 0.00000 0.00000 0.00001 0.00001 -0.28467 D75 -0.29984 0.00000 0.00000 0.00001 0.00001 -0.29983 D76 2.84389 0.00000 0.00000 0.00001 0.00001 2.84390 D77 3.13305 -0.00000 0.00000 0.00000 0.00000 3.13305 D78 -0.02820 0.00000 0.00000 0.00000 0.00000 -0.02820 D79 -0.01067 -0.00000 0.00000 0.00000 0.00000 -0.01067 D80 3.11126 0.00000 0.00000 0.00000 0.00000 3.11127 D81 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D82 -0.00375 0.00000 0.00000 -0.00000 -0.00000 -0.00375 D83 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D84 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01630 -0.00000 0.00000 -0.00000 -0.00000 0.01630 D89 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D90 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D91 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D92 -3.13118 -0.00000 0.00000 -0.00000 -0.00000 -3.13118 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D95 -0.00383 -0.00000 0.00000 0.00000 0.00000 -0.00383 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13272 0.00000 0.00000 0.00000 0.00000 -3.13272 D99 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D100 0.00495 -0.00000 0.00000 0.00000 0.00000 0.00495 D101 -3.10354 -0.00000 0.00000 -0.00000 -0.00000 -3.10354 D102 0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.091748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475795 0.054679 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082884 11.160498 5.095212 6 7 0 2.109124 10.876170 5.923581 7 7 0 2.699895 12.491246 4.453086 8 7 0 -0.529462 7.361483 6.476717 9 7 0 3.814894 4.263601 11.912353 10 6 0 3.051021 11.701022 5.500400 11 6 0 1.453065 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447589 16 6 0 -1.519711 7.874380 5.800286 17 6 0 -2.201390 7.296835 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735897 11.210894 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089882 6.417062 10.052482 22 6 0 0.857218 5.852480 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251695 5.350582 8.964499 25 6 0 1.295010 5.914475 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350981 9.800102 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926075 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024541 11.737369 5.970455 33 1 0 0.791184 12.502606 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125577 36 1 0 -2.739528 7.104583 8.979825 37 1 0 -0.985652 6.851665 10.484771 38 1 0 0.697442 5.832018 11.965095 39 1 0 3.163583 4.934092 8.548901 40 1 0 1.454378 5.936708 7.061480 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543989 10.955177 -0.885125 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975083 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273880 6.495024 3.601592 48 1 0 -1.346513 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414365 3.857457 5.491200 2.828174 0.000000 6 N 5.918657 5.158681 6.044101 3.047590 1.349150 7 N 7.604251 5.267287 5.338023 4.417402 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918359 10.074943 10 C 7.199026 5.799416 5.912010 3.990904 2.080843 11 C 6.558813 3.964829 5.037615 3.754208 1.344717 12 C 4.052410 3.005695 5.794461 2.422955 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744832 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302495 9.520254 4.940033 5.875120 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078208 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667910 10.762683 5.995799 6.960610 22 C 6.075046 9.888374 11.539439 6.874203 7.863134 23 C 6.759568 10.151874 11.111767 6.676145 7.916694 24 C 6.290302 9.249893 9.820766 5.529114 7.077615 25 C 4.973004 7.936143 8.906641 4.399953 6.066386 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602522 4.082106 1.346418 4.033787 4.571502 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627956 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994048 6.873611 6.522710 4.708324 3.122847 33 H 6.728623 3.344511 4.855345 4.247149 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214656 10.599991 6.001380 6.793489 37 H 4.426876 8.677925 11.294887 6.499524 7.203626 38 H 6.776609 10.749753 12.580009 7.892970 8.702676 39 H 7.115645 9.692808 9.657536 5.724746 7.417912 40 H 4.911215 7.321509 7.914555 3.567122 5.593944 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368713 2.559799 4.514153 5.767061 5.364676 44 H 4.108313 2.313098 6.128543 3.364951 2.072361 45 H 3.472940 3.844873 6.735547 2.717477 2.046572 46 H 4.221830 4.646544 5.538142 2.604293 5.144470 47 H 3.518551 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475039 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083012 11.161453 7.616853 0.000000 10 C 1.321603 1.358164 5.710049 9.849461 0.000000 11 C 2.203381 1.322076 5.622084 11.240224 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001862 2.305017 7.760174 7.317597 18 C 5.207981 7.321512 1.376173 6.856096 6.512294 19 C 8.153587 10.291419 6.471179 1.163359 9.006883 20 C 5.575668 7.805382 2.454857 5.389448 6.798397 21 C 6.462747 8.719622 3.724414 4.831541 7.648984 22 C 7.175656 9.430188 4.867731 3.509057 8.251527 23 C 7.107241 9.311206 5.075045 2.592278 8.082040 24 C 6.308695 8.458298 4.238823 3.509268 7.277843 25 C 5.492532 7.666682 2.858267 4.832168 6.595791 26 C 3.956536 4.229988 4.394268 11.252934 4.540617 27 C 4.285099 4.257642 5.156893 11.401963 4.591678 28 C 5.349018 4.780778 6.511809 12.710871 5.401298 29 C 6.049641 5.253078 7.185872 13.809298 6.093147 30 C 5.821934 5.226265 6.663021 13.695086 6.053952 31 C 4.845272 4.734392 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335899 9.550252 1.081672 33 H 3.230915 2.150446 6.104121 12.182888 3.146765 34 H 3.244094 4.993180 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861116 8.893527 3.349020 7.722134 8.170931 37 H 6.824861 9.042640 4.066020 5.637492 8.040830 38 H 7.996012 10.236475 5.828109 3.490161 9.043054 39 H 6.581222 8.608210 4.881061 3.490927 7.422761 40 H 5.110949 7.163589 2.511485 5.648211 6.181712 41 H 4.071561 4.329650 4.902119 10.586251 4.387284 42 H 6.986729 5.958519 8.262182 14.807142 6.900466 43 H 6.627066 5.915888 7.425731 14.613903 6.837936 44 H 3.262781 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579968 6.576259 47 H 6.617916 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732665 4.781257 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281985 8.883464 8.850535 8.888887 9.227828 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296078 6.323464 6.462052 6.129624 6.763635 22 C 9.167530 7.399499 7.522737 7.323846 7.871839 23 C 9.170482 7.597957 7.554992 7.514544 7.902722 24 C 8.299177 6.772817 6.532829 6.569519 6.830930 25 C 7.332753 5.582685 5.284209 5.209738 5.523341 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688096 28 C 4.185644 4.691622 3.804264 4.784177 4.697606 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081207 5.685943 5.840074 4.953262 5.697627 37 H 8.535389 6.468701 6.753627 6.299213 7.052408 38 H 9.998895 8.254139 8.482640 8.257797 8.857622 39 H 8.556041 7.242470 6.880330 7.045018 7.164372 40 H 6.799369 5.117483 4.578744 4.582176 4.735841 41 H 3.864713 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188322 46 H 5.988891 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750647 8.692783 29 C 6.577139 8.977075 8.523887 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928160 7.032793 8.803411 7.107638 33 H 5.676759 7.563833 7.156547 11.194098 8.009232 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409773 40 H 3.767014 4.026899 2.681409 4.593269 2.153017 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765872 8.639110 13.541961 9.826087 44 H 3.359000 5.079778 4.953019 9.799768 6.063345 45 H 2.559325 3.872743 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532624 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999528 8.949005 7.849215 6.649385 27 C 8.626741 9.520295 9.268237 8.057031 6.988827 28 C 10.013038 10.904587 10.627079 9.395073 8.353979 29 C 10.780089 11.772777 11.621965 10.443726 9.319233 30 C 10.267462 11.363525 11.376712 10.291144 9.073511 31 C 8.911925 10.034648 10.110673 9.076481 7.823898 32 H 7.867470 8.299734 8.023369 7.273124 6.785138 33 H 9.013157 9.971212 10.031255 9.140881 8.092041 34 H 5.029536 5.920315 5.767781 4.661054 3.470599 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951190 8.567423 7.305162 6.340689 42 H 11.858648 12.838870 12.658546 11.460490 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956582 44 H 7.008906 8.164286 8.484998 7.726830 6.498058 45 H 5.334535 6.432038 6.740162 6.042633 4.862024 46 H 6.414540 7.393460 7.255444 6.088997 4.861683 47 H 6.811014 7.960330 8.092217 7.109947 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506542 5.411265 6.186150 6.971270 7.045955 33 H 3.029882 3.510039 3.877428 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272326 9.073231 10.446629 11.099613 10.462025 38 H 9.975147 10.539341 11.924627 12.764104 12.310559 39 H 8.075050 8.096459 9.378552 10.519674 10.509927 40 H 5.840161 6.067114 7.410097 8.421887 8.264983 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207648 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829448 8.733363 8.487910 5.171035 5.219397 37 H 9.082583 8.327736 9.187029 5.558402 6.815496 38 H 10.966883 9.048672 10.807329 6.942569 8.936774 39 H 9.374141 7.326269 9.422388 4.961479 8.060638 40 H 7.073689 6.437682 7.516845 2.702924 5.604247 41 H 3.371253 5.057028 4.095696 3.176298 4.531469 42 H 3.392062 7.728199 4.621487 6.934235 6.071578 43 H 2.137780 7.850316 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055816 46 H 4.260038 7.310676 6.159200 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757396 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731762 9.991247 7.242782 5.377120 42 H 11.087190 12.184135 13.834684 11.494198 9.442583 43 H 9.715103 11.114761 13.068671 11.478337 9.188122 44 H 5.965658 7.011476 8.965222 8.253499 6.074769 45 H 4.771476 5.428501 7.244070 6.627504 4.575431 46 H 5.813913 6.860716 8.424548 6.308432 3.967550 47 H 5.432658 7.011767 8.900366 7.515210 5.116879 48 H 6.732060 8.111575 9.907312 8.017849 5.634454 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523812 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925604 6.014276 4.911071 4.845061 48 H 3.563133 5.188301 4.585999 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574099456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030026663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2789 2670. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000187 -0.000003035 -0.000001846 2 9 -0.000000487 -0.000001615 -0.000000953 3 9 0.000002154 0.000002609 0.000001267 4 8 0.000000649 0.000000777 0.000000284 5 7 -0.000002174 0.000000767 0.000000759 6 7 -0.000002093 0.000001343 0.000001286 7 7 -0.000002812 0.000002048 0.000001836 8 7 0.000000414 -0.000000880 -0.000000680 9 7 0.000000135 0.000001994 0.000001245 10 6 -0.000002737 0.000002418 0.000001988 11 6 -0.000002371 0.000001178 0.000001198 12 6 -0.000001453 -0.000000459 -0.000000024 13 6 0.000000167 -0.000000130 -0.000000150 14 6 0.000000753 -0.000001317 -0.000000941 15 6 0.000002295 -0.000001104 -0.000001082 16 6 0.000000329 -0.000001663 -0.000001134 17 6 -0.000000419 -0.000002505 -0.000001606 18 6 -0.000000004 -0.000001392 -0.000000800 19 6 0.000000024 0.000001496 0.000000802 20 6 0.000000040 -0.000000663 -0.000000396 21 6 -0.000000700 -0.000001021 -0.000000557 22 6 -0.000000506 -0.000000432 -0.000000161 23 6 0.000000071 0.000000711 0.000000510 24 6 0.000000784 0.000001099 0.000000661 25 6 0.000000806 0.000000386 0.000000126 26 6 0.000000491 0.000000175 0.000000053 27 6 0.000001246 0.000001238 0.000000538 28 6 0.000001357 0.000001584 0.000000816 29 6 0.000001147 0.000000840 0.000000318 30 6 0.000000499 -0.000000252 -0.000000249 31 6 0.000000070 -0.000000515 -0.000000361 32 1 -0.000003015 0.000003061 0.000002456 33 1 -0.000002312 0.000000695 0.000000847 34 1 0.000000587 0.000000393 0.000000275 35 1 0.000000335 -0.000001985 -0.000001332 36 1 -0.000000658 -0.000003139 -0.000001868 37 1 -0.000001298 -0.000001848 -0.000000964 38 1 -0.000001229 -0.000000641 -0.000000220 39 1 0.000001359 0.000001944 0.000000995 40 1 0.000001321 0.000000717 0.000000198 41 1 0.000001450 0.000001834 0.000000918 42 1 0.000001353 0.000001118 0.000000492 43 1 0.000000140 -0.000000840 -0.000000554 44 1 -0.000001853 -0.000001019 -0.000000369 45 1 -0.000001710 -0.000000597 -0.000000067 46 1 0.000002716 -0.000000443 -0.000000756 47 1 0.000002724 -0.000001956 -0.000001717 48 1 0.000002599 -0.000000974 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000030 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 2.59D-11 DEPred=-5.09D-12 R=-5.09D+00 Trust test=-5.09D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.53783047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.104474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984564 6.706578 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464229 9.475805 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082878 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923562 7 7 0 2.699874 12.491266 4.453074 8 7 0 -0.529463 7.361478 6.476717 9 7 0 3.814890 4.263588 11.912350 10 6 0 3.051017 11.701035 5.500377 11 6 0 1.453043 12.115846 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387619 8.322158 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296840 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034405 5.315556 10.349294 24 6 0 2.251683 5.350558 8.964497 25 6 0 1.295000 5.914455 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350991 9.800108 0.739065 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737383 5.970420 33 1 0 0.791151 12.502624 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104591 8.979829 37 1 0 -0.985637 6.851693 10.484775 38 1 0 0.697455 5.832041 11.965098 39 1 0 3.163564 4.934054 8.548897 40 1 0 1.454361 5.936676 7.061478 41 1 0 1.972800 8.705786 2.481433 42 1 0 0.544001 10.955183 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 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6.302492 9.520255 4.940031 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505281 12.133924 7.885541 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667905 10.762676 5.995793 6.960608 22 C 6.075047 9.888370 11.539432 6.874197 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249897 9.820769 5.529118 7.077638 25 C 4.973003 7.936147 8.906646 4.399959 6.066409 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602523 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873600 6.522667 4.708324 3.122848 33 H 6.728608 3.344499 4.855367 4.247169 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214653 10.599992 6.001378 6.793488 37 H 4.426878 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579998 7.892962 8.702670 39 H 7.115643 9.692816 9.657544 5.724755 7.417944 40 H 4.911213 7.321517 7.914566 3.567136 5.593978 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108300 2.313100 6.128542 3.364951 2.072361 45 H 3.472938 3.844878 6.735543 2.717476 2.046572 46 H 4.221834 4.646542 5.538149 2.604292 5.144472 47 H 3.518558 4.379206 6.626857 3.933374 5.938470 48 H 4.646111 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083033 11.161485 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849493 0.000000 11 C 2.203381 1.322076 5.622094 11.240245 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879926 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207995 7.321523 1.376173 6.856095 6.512309 19 C 8.153608 10.291449 6.471178 1.163359 9.006915 20 C 5.575685 7.805400 2.454857 5.389448 6.798419 21 C 6.462754 8.719627 3.724413 4.831541 7.648995 22 C 7.175666 9.430198 4.867730 3.509057 8.251542 23 C 7.107261 9.311234 5.075044 2.592278 8.082069 24 C 6.308726 8.458340 4.238823 3.509268 7.277885 25 C 5.492563 7.666720 2.858268 4.832167 6.595831 26 C 3.956521 4.229981 4.394268 11.252932 4.540603 27 C 4.285075 4.257634 5.156894 11.401960 4.591657 28 C 5.348991 4.780762 6.511810 12.710868 5.401269 29 C 6.049616 5.253056 7.185873 13.809295 6.093117 30 C 5.821915 5.226243 6.663021 13.695084 6.053928 31 C 4.845259 4.734377 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335917 9.550293 1.081672 33 H 3.230915 2.150446 6.104128 12.182907 3.146765 34 H 3.244098 4.993196 1.871397 8.084035 4.359061 35 H 5.084491 6.084801 3.317761 10.924845 6.118858 36 H 6.861127 8.893528 3.349020 7.722133 8.170940 37 H 6.824858 9.042631 4.066018 5.637493 8.040828 38 H 7.996015 10.236477 5.828107 3.490162 9.043062 39 H 6.581261 8.608265 4.881062 3.490926 7.422815 40 H 5.110989 7.163639 2.511486 5.648211 6.181762 41 H 4.071537 4.329649 4.902120 10.586247 4.387265 42 H 6.986702 5.958494 8.262183 14.807139 6.900434 43 H 6.627049 5.915863 7.425732 14.613901 6.837912 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591404 6.853685 2.959011 9.579962 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809966 4.157433 11.270748 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620006 4.331805 4.226513 3.661932 4.345186 19 C 10.282005 8.883466 8.850534 8.888886 9.227824 20 C 7.321860 5.299507 5.225499 4.916064 5.463555 21 C 8.296076 6.323455 6.462045 6.129622 6.763636 22 C 9.167533 7.399492 7.522731 7.323844 7.871838 23 C 9.170499 7.597958 7.554991 7.514543 7.902718 24 C 8.299208 6.772827 6.532834 6.569519 6.830924 25 C 7.332782 5.582695 5.284214 5.209738 5.523336 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138077 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365951 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081201 5.685937 5.840072 4.953262 5.697631 37 H 8.535373 6.468684 6.753616 6.299210 7.052410 38 H 9.998890 8.254128 8.482632 8.257794 8.857622 39 H 8.556084 7.242486 6.880338 7.045018 7.164364 40 H 6.799411 5.117502 4.578756 4.582177 4.735833 41 H 3.864722 3.802703 2.723000 3.875161 3.838159 42 H 5.317818 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500742 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759475 7.928176 7.032813 8.803451 7.107666 33 H 5.676759 7.563824 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510145 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079767 4.953013 9.799767 6.063341 45 H 2.559328 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797673 4.168665 8.517683 5.050024 47 H 2.702897 4.532629 4.420900 9.432833 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999522 8.949004 7.849219 6.649390 27 C 8.626734 9.520289 9.268235 8.057034 6.988832 28 C 10.013031 10.904580 10.627077 9.395077 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363519 11.376711 10.291148 9.073515 31 C 8.911919 10.034643 10.110672 9.076485 7.823902 32 H 7.867487 8.299756 8.023407 7.273174 6.785184 33 H 9.013150 9.971210 10.031270 9.140909 8.092067 34 H 5.029530 5.920310 5.767780 4.661057 3.470605 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940054 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084695 41 H 8.173962 8.951183 8.567421 7.305166 6.340694 42 H 11.858642 12.838864 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956586 44 H 7.008893 8.164276 8.484997 7.726836 6.498064 45 H 5.334525 6.432030 6.740162 6.042641 4.862034 46 H 6.414540 7.393458 7.255440 6.088989 4.861676 47 H 6.811018 7.960332 8.092213 7.109939 5.798122 48 H 7.817978 8.910325 8.888739 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411237 6.186113 6.971234 7.045927 33 H 3.029894 3.510060 3.877447 3.859463 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446618 11.099602 10.462015 38 H 9.975138 10.539332 11.924617 12.764095 12.310550 39 H 8.075058 8.096467 9.378560 10.519682 10.509935 40 H 5.840171 6.067126 7.410108 8.421897 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257615 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362672 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937442 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733379 8.487897 5.171034 5.219397 37 H 9.082573 8.327741 9.187008 5.558393 6.815493 38 H 10.966875 9.048687 10.807319 6.942561 8.936772 39 H 9.374148 7.326330 9.422428 4.961486 8.060639 40 H 7.073698 6.437736 7.516884 2.702937 5.604249 41 H 3.371253 5.057001 4.095722 3.176298 4.531471 42 H 3.392062 7.728158 4.621494 6.934235 6.071580 43 H 2.137780 7.850288 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055820 46 H 4.260039 7.310675 6.159213 2.615239 3.063802 47 H 4.433247 8.530170 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991237 7.242790 5.377133 42 H 11.087191 12.184125 13.834674 11.494206 9.442593 43 H 9.715101 11.114751 13.068663 11.478344 9.188130 44 H 5.965646 7.011455 8.965208 8.253511 6.074783 45 H 4.771471 5.428483 7.244057 6.627518 4.575450 46 H 5.813916 6.860718 8.424548 6.308423 3.967539 47 H 5.432665 7.011775 8.900370 7.515198 5.116865 48 H 6.732064 8.111576 9.907311 8.017842 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455025 6.092635 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.586000 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574899125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030826091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1394 610. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000241 -0.000002992 -0.000001910 2 9 -0.000000528 -0.000001595 -0.000000910 3 9 0.000002070 0.000002613 0.000001316 4 8 0.000000608 0.000000718 0.000000459 5 7 -0.000001913 0.000000628 0.000000828 6 7 -0.000002406 0.000001531 0.000001339 7 7 -0.000002851 0.000002271 0.000001894 8 7 0.000000468 -0.000000886 -0.000000616 9 7 0.000000162 0.000001993 0.000001275 10 6 -0.000002703 0.000002189 0.000001886 11 6 -0.000002403 0.000001084 0.000001069 12 6 -0.000001402 -0.000000262 0.000000059 13 6 0.000000076 -0.000000211 -0.000000114 14 6 0.000000771 -0.000001281 -0.000000978 15 6 0.000002295 -0.000001212 -0.000001191 16 6 0.000000404 -0.000001596 -0.000001060 17 6 -0.000000305 -0.000002576 -0.000001502 18 6 0.000000035 -0.000001373 -0.000000943 19 6 0.000000104 0.000001414 0.000000886 20 6 0.000000022 -0.000000661 -0.000000476 21 6 -0.000000681 -0.000001067 -0.000000494 22 6 -0.000000782 -0.000000307 -0.000000084 23 6 0.000000154 0.000000698 0.000000415 24 6 0.000000817 0.000001116 0.000000524 25 6 0.000000762 0.000000446 0.000000130 26 6 0.000000518 0.000000156 -0.000000016 27 6 0.000001095 0.000001255 0.000000641 28 6 0.000001566 0.000001549 0.000000660 29 6 0.000001090 0.000000840 0.000000362 30 6 0.000000394 -0.000000223 -0.000000205 31 6 0.000000236 -0.000000588 -0.000000398 32 1 -0.000002999 0.000003059 0.000002485 33 1 -0.000002289 0.000000675 0.000000832 34 1 0.000000519 0.000000517 0.000000104 35 1 0.000000371 -0.000002000 -0.000001323 36 1 -0.000000735 -0.000003129 -0.000001874 37 1 -0.000001292 -0.000001883 -0.000000961 38 1 -0.000001232 -0.000000664 -0.000000197 39 1 0.000001394 0.000001954 0.000000987 40 1 0.000001343 0.000000712 0.000000241 41 1 0.000001459 0.000001835 0.000000905 42 1 0.000001368 0.000001120 0.000000457 43 1 0.000000159 -0.000000835 -0.000000563 44 1 -0.000001822 -0.000001034 -0.000000291 45 1 -0.000001708 -0.000000659 -0.000000132 46 1 0.000002708 -0.000000436 -0.000000749 47 1 0.000002734 -0.000001926 -0.000001703 48 1 0.000002594 -0.000000976 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000027 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -5.59D-11 DEPred=-5.10D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.36738485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.727438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464216 9.475795 0.054679 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082884 11.160498 5.095212 6 7 0 2.109124 10.876171 5.923581 7 7 0 2.699894 12.491247 4.453086 8 7 0 -0.529462 7.361483 6.476717 9 7 0 3.814894 4.263600 11.912353 10 6 0 3.051021 11.701023 5.500400 11 6 0 1.453064 12.115832 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447590 16 6 0 -1.519711 7.874380 5.800286 17 6 0 -2.201390 7.296836 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735897 11.210894 20 6 0 0.111701 6.450423 8.664227 21 6 0 -0.089881 6.417063 10.052482 22 6 0 0.857218 5.852480 10.892012 23 6 0 2.034408 5.315563 10.349295 24 6 0 2.251695 5.350580 8.964498 25 6 0 1.295010 5.914474 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350981 9.800102 0.739058 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926074 0.851647 31 6 0 -0.893630 10.448152 2.145099 32 1 0 4.024541 11.737370 5.970455 33 1 0 0.791183 12.502606 3.462576 34 1 0 0.849607 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125577 36 1 0 -2.739527 7.104584 8.979825 37 1 0 -0.985651 6.851667 10.484771 38 1 0 0.697442 5.832019 11.965095 39 1 0 3.163582 4.934090 8.548901 40 1 0 1.454377 5.936706 7.061480 41 1 0 1.972792 8.705781 2.481426 42 1 0 0.543989 10.955177 -0.885125 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975083 11.056998 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273880 6.495024 3.601592 48 1 0 -1.346512 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414365 3.857456 5.491199 2.828174 0.000000 6 N 5.918657 5.158681 6.044101 3.047590 1.349150 7 N 7.604251 5.267286 5.338022 4.417402 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918358 10.074944 10 C 7.199026 5.799416 5.912009 3.990904 2.080843 11 C 6.558812 3.964829 5.037615 3.754209 1.344717 12 C 4.052410 3.005695 5.794461 2.422955 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744833 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302495 9.520254 4.940033 5.875120 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184067 11.505281 12.133927 7.885543 9.078208 20 C 3.979944 7.583908 9.423987 4.683237 5.988813 21 C 4.700435 8.667910 10.762682 5.995799 6.960610 22 C 6.075046 9.888374 11.539438 6.874203 7.863134 23 C 6.759568 10.151874 11.111767 6.676145 7.916695 24 C 6.290302 9.249893 9.820766 5.529114 7.077616 25 C 4.973004 7.936143 8.906642 4.399953 6.066387 26 C 5.254860 2.375945 3.627894 2.357729 2.957916 27 C 6.423559 3.626400 2.351194 2.647352 3.572530 28 C 7.602522 4.082106 1.346418 4.033787 4.571502 29 C 7.848566 3.620325 2.355970 4.946637 5.045409 30 C 6.926738 2.346904 3.614158 4.797022 4.627956 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994048 6.873611 6.522709 4.708324 3.122847 33 H 6.728623 3.344511 4.855346 4.247149 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105286 36 H 2.451017 7.214656 10.599991 6.001379 6.793489 37 H 4.426876 8.677924 11.294886 6.499524 7.203625 38 H 6.776609 10.749753 12.580008 7.892969 8.702675 39 H 7.115644 9.692809 9.657536 5.724746 7.417913 40 H 4.911215 7.321510 7.914555 3.567123 5.593945 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008077 43 H 7.368713 2.559799 4.514153 5.767061 5.364676 44 H 4.108312 2.313099 6.128543 3.364951 2.072361 45 H 3.472940 3.844874 6.735547 2.717477 2.046572 46 H 4.221830 4.646544 5.538142 2.604293 5.144470 47 H 3.518552 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475039 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429574 6.390485 0.000000 9 N 9.083013 11.161454 7.616853 0.000000 10 C 1.321603 1.358164 5.710049 9.849462 0.000000 11 C 2.203381 1.322076 5.622084 11.240225 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968645 17 C 5.997135 8.001862 2.305017 7.760174 7.317597 18 C 5.207981 7.321512 1.376173 6.856096 6.512294 19 C 8.153588 10.291420 6.471179 1.163359 9.006884 20 C 5.575669 7.805383 2.454857 5.389448 6.798397 21 C 6.462747 8.719621 3.724414 4.831541 7.648984 22 C 7.175656 9.430188 4.867731 3.509057 8.251528 23 C 7.107241 9.311207 5.075045 2.592278 8.082041 24 C 6.308696 8.458300 4.238823 3.509268 7.277845 25 C 5.492534 7.666683 2.858267 4.832168 6.595793 26 C 3.956536 4.229987 4.394268 11.252934 4.540617 27 C 4.285098 4.257642 5.156893 11.401963 4.591678 28 C 5.349017 4.780778 6.511809 12.710871 5.401298 29 C 6.049640 5.253078 7.185872 13.809298 6.093146 30 C 5.821934 5.226264 6.663021 13.695085 6.053951 31 C 4.845272 4.734391 5.331328 12.482713 5.328039 32 H 2.100639 2.150681 6.335900 9.550254 1.081672 33 H 3.230915 2.150446 6.104121 12.182889 3.146765 34 H 3.244094 4.993181 1.871395 8.084037 4.359050 35 H 5.084491 6.084805 3.317761 10.924846 6.118860 36 H 6.861116 8.893526 3.349020 7.722134 8.170931 37 H 6.824861 9.042640 4.066020 5.637492 8.040830 38 H 7.996012 10.236474 5.828109 3.490161 9.043054 39 H 6.581224 8.608213 4.881061 3.490927 7.422763 40 H 5.110951 7.163591 2.511485 5.648211 6.181714 41 H 4.071561 4.329650 4.902119 10.586250 4.387283 42 H 6.986728 5.958518 8.262182 14.807142 6.900465 43 H 6.627066 5.915887 7.425731 14.613902 6.837935 44 H 3.262781 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579968 6.576259 47 H 6.617916 7.836974 3.472764 10.541402 7.685211 48 H 6.028821 6.809968 4.157435 11.270753 6.880028 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544877 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505720 1.501887 2.481021 17 C 7.162902 4.732665 4.781257 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281986 8.883464 8.850535 8.888887 9.227828 20 C 7.321849 5.299508 5.225500 4.916065 5.463556 21 C 8.296078 6.323463 6.462051 6.129624 6.763635 22 C 9.167530 7.399499 7.522737 7.323846 7.871838 23 C 9.170482 7.597957 7.554992 7.514544 7.902721 24 C 8.299178 6.772818 6.532830 6.569519 6.830930 25 C 7.332754 5.582685 5.284209 5.209738 5.523341 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688096 28 C 4.185644 4.691622 3.804264 4.784177 4.697606 29 C 4.493847 5.048853 4.347037 5.135731 5.138073 30 C 4.199802 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365936 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685943 5.840074 4.953262 5.697627 37 H 8.535388 6.468700 6.753626 6.299213 7.052408 38 H 9.998895 8.254139 8.482640 8.257796 8.857622 39 H 8.556042 7.242471 6.880330 7.045018 7.164371 40 H 6.799371 5.117484 4.578745 4.582176 4.735841 41 H 3.864713 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189483 6.109392 43 H 4.862904 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188322 46 H 5.988891 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750646 8.692783 29 C 6.577139 8.977075 8.523887 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759466 7.928160 7.032793 8.803413 7.107639 33 H 5.676759 7.563833 7.156547 11.194099 8.009232 34 H 2.412188 4.131126 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862352 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767014 4.026899 2.681409 4.593269 2.153017 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510145 8.765872 8.639110 13.541961 9.826087 44 H 3.358999 5.079777 4.953019 9.799768 6.063345 45 H 2.559325 3.872743 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532624 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396808 10.189071 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999528 8.949005 7.849215 6.649385 27 C 8.626741 9.520295 9.268237 8.057031 6.988828 28 C 10.013038 10.904586 10.627079 9.395073 8.353979 29 C 10.780089 11.772776 11.621965 10.443726 9.319233 30 C 10.267462 11.363524 11.376712 10.291144 9.073511 31 C 8.911925 10.034648 10.110673 9.076481 7.823898 32 H 7.867471 8.299734 8.023370 7.273126 6.785140 33 H 9.013156 9.971212 10.031256 9.140882 8.092042 34 H 5.029535 5.920315 5.767781 4.661054 3.470600 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173968 8.951190 8.567423 7.305162 6.340689 42 H 11.858648 12.838870 12.658546 11.460491 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956583 44 H 7.008905 8.164285 8.484998 7.726830 6.498058 45 H 5.334535 6.432038 6.740162 6.042633 4.862025 46 H 6.414539 7.393459 7.255444 6.088996 4.861683 47 H 6.811014 7.960330 8.092216 7.109947 5.798129 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506542 5.411264 6.186149 6.971269 7.045954 33 H 3.029882 3.510039 3.877429 3.859455 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272326 9.073231 10.446629 11.099612 10.462025 38 H 9.975146 10.539341 11.924626 12.764103 12.310558 39 H 8.075051 8.096459 9.378552 10.519675 10.509927 40 H 5.840161 6.067115 7.410097 8.421887 8.264983 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207649 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362691 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986969 4.937425 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829448 8.733364 8.487909 5.171035 5.219397 37 H 9.082582 8.327735 9.187028 5.558401 6.815496 38 H 10.966883 9.048672 10.807329 6.942568 8.936774 39 H 9.374141 7.326272 9.422389 4.961480 8.060638 40 H 7.073689 6.437684 7.516846 2.702925 5.604247 41 H 3.371253 5.057027 4.095697 3.176298 4.531469 42 H 3.392062 7.728198 4.621487 6.934235 6.071578 43 H 2.137780 7.850315 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055816 46 H 4.260038 7.310676 6.159200 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757396 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731762 9.991247 7.242782 5.377121 42 H 11.087190 12.184135 13.834683 11.494199 9.442584 43 H 9.715103 11.114761 13.068670 11.478337 9.188123 44 H 5.965657 7.011475 8.965221 8.253499 6.074770 45 H 4.771476 5.428500 7.244069 6.627505 4.575432 46 H 5.813913 6.860716 8.424548 6.308432 3.967549 47 H 5.432659 7.011767 8.900366 7.515209 5.116878 48 H 6.732061 8.111575 9.907311 8.017848 5.634454 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523812 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925604 6.014276 4.911071 4.845061 48 H 3.563133 5.188301 4.585999 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574207819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030135018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2428 95. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000193 -0.000003035 -0.000001843 2 9 -0.000000490 -0.000001614 -0.000000952 3 9 0.000002150 0.000002609 0.000001269 4 8 0.000000649 0.000000776 0.000000282 5 7 -0.000002185 0.000000767 0.000000752 6 7 -0.000002081 0.000001340 0.000001299 7 7 -0.000002825 0.000002045 0.000001841 8 7 0.000000417 -0.000000890 -0.000000652 9 7 0.000000085 0.000002024 0.000001200 10 6 -0.000002739 0.000002420 0.000001979 11 6 -0.000002348 0.000001187 0.000001193 12 6 -0.000001459 -0.000000462 -0.000000021 13 6 0.000000173 -0.000000132 -0.000000145 14 6 0.000000752 -0.000001318 -0.000000947 15 6 0.000002296 -0.000001104 -0.000001084 16 6 0.000000328 -0.000001657 -0.000001137 17 6 -0.000000401 -0.000002511 -0.000001605 18 6 0.000000003 -0.000001393 -0.000000802 19 6 0.000000273 0.000001349 0.000001019 20 6 0.000000036 -0.000000664 -0.000000388 21 6 -0.000000709 -0.000001010 -0.000000618 22 6 -0.000000649 -0.000000365 -0.000000113 23 6 -0.000000021 0.000000764 0.000000431 24 6 0.000000797 0.000001111 0.000000497 25 6 0.000000752 0.000000413 0.000000129 26 6 0.000000489 0.000000176 0.000000055 27 6 0.000001250 0.000001237 0.000000534 28 6 0.000001360 0.000001584 0.000000812 29 6 0.000001145 0.000000840 0.000000322 30 6 0.000000502 -0.000000252 -0.000000252 31 6 0.000000069 -0.000000512 -0.000000364 32 1 -0.000003017 0.000003060 0.000002456 33 1 -0.000002313 0.000000693 0.000000846 34 1 0.000000584 0.000000393 0.000000274 35 1 0.000000334 -0.000001984 -0.000001332 36 1 -0.000000656 -0.000003137 -0.000001875 37 1 -0.000001283 -0.000001857 -0.000000960 38 1 -0.000001212 -0.000000653 -0.000000190 39 1 0.000001390 0.000001928 0.000001007 40 1 0.000001329 0.000000713 0.000000212 41 1 0.000001450 0.000001833 0.000000919 42 1 0.000001353 0.000001117 0.000000492 43 1 0.000000140 -0.000000840 -0.000000553 44 1 -0.000001853 -0.000001018 -0.000000369 45 1 -0.000001710 -0.000000597 -0.000000065 46 1 0.000002717 -0.000000444 -0.000000755 47 1 0.000002723 -0.000001955 -0.000001716 48 1 0.000002599 -0.000000974 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000029 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 3.82D-11 DEPred=-4.73D-12 R=-8.08D+00 Trust test=-8.08D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.38840136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.617732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984564 6.706578 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464229 9.475805 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082878 11.160503 5.095207 6 7 0 2.109130 10.876173 5.923562 7 7 0 2.699874 12.491266 4.453074 8 7 0 -0.529463 7.361478 6.476717 9 7 0 3.814890 4.263587 11.912351 10 6 0 3.051017 11.701035 5.500377 11 6 0 1.453043 12.115846 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322158 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296841 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735886 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034405 5.315555 10.349294 24 6 0 2.251683 5.350558 8.964497 25 6 0 1.295000 5.914455 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748825 10.926073 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737384 5.970421 33 1 0 0.791151 12.502624 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104592 8.979829 37 1 0 -0.985637 6.851693 10.484775 38 1 0 0.697455 5.832041 11.965099 39 1 0 3.163564 4.934054 8.548897 40 1 0 1.454361 5.936676 7.061478 41 1 0 1.972800 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975088 11.056991 4.874439 45 1 0 -0.276058 10.079112 6.177955 46 1 0 -0.498530 6.482906 3.651315 47 1 0 -2.273876 6.495020 3.601592 48 1 0 -1.346507 7.412867 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857451 5.491189 2.828180 0.000000 6 N 5.918662 5.158675 6.044071 3.047586 1.349151 7 N 7.604247 5.267273 5.338007 4.417414 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619547 13.022889 8.918357 10.074958 10 C 7.199029 5.799406 5.911978 3.990907 2.080843 11 C 6.558804 3.964818 5.037616 3.754223 1.344717 12 C 4.052404 3.005696 5.794458 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802890 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302492 9.520255 4.940031 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505282 12.133924 7.885542 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667905 10.762676 5.995793 6.960608 22 C 6.075047 9.888370 11.539432 6.874197 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249897 9.820769 5.529118 7.077638 25 C 4.973003 7.936147 8.906646 4.399959 6.066409 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602523 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873600 6.522668 4.708325 3.122848 33 H 6.728608 3.344499 4.855367 4.247169 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214653 10.599992 6.001378 6.793488 37 H 4.426878 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579998 7.892962 8.702670 39 H 7.115643 9.692816 9.657544 5.724755 7.417944 40 H 4.911213 7.321517 7.914566 3.567136 5.593978 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108300 2.313100 6.128543 3.364951 2.072361 45 H 3.472938 3.844878 6.735543 2.717476 2.046572 46 H 4.221834 4.646542 5.538149 2.604292 5.144472 47 H 3.518558 4.379206 6.626857 3.933374 5.938470 48 H 4.646111 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083034 11.161485 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849494 0.000000 11 C 2.203381 1.322076 5.622094 11.240246 2.086644 12 C 2.430593 3.595027 3.343744 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879927 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207995 7.321523 1.376173 6.856095 6.512309 19 C 8.153608 10.291450 6.471178 1.163359 9.006915 20 C 5.575686 7.805400 2.454857 5.389448 6.798419 21 C 6.462754 8.719627 3.724413 4.831542 7.648995 22 C 7.175666 9.430199 4.867730 3.509058 8.251543 23 C 7.107261 9.311234 5.075044 2.592278 8.082070 24 C 6.308727 8.458340 4.238823 3.509268 7.277886 25 C 5.492564 7.666720 2.858268 4.832168 6.595831 26 C 3.956521 4.229981 4.394268 11.252932 4.540603 27 C 4.285076 4.257634 5.156894 11.401960 4.591657 28 C 5.348991 4.780762 6.511810 12.710868 5.401270 29 C 6.049617 5.253056 7.185873 13.809296 6.093118 30 C 5.821916 5.226243 6.663021 13.695084 6.053928 31 C 4.845259 4.734377 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335917 9.550294 1.081672 33 H 3.230915 2.150446 6.104128 12.182907 3.146765 34 H 3.244098 4.993196 1.871397 8.084035 4.359061 35 H 5.084491 6.084801 3.317761 10.924846 6.118858 36 H 6.861127 8.893527 3.349020 7.722133 8.170940 37 H 6.824858 9.042631 4.066018 5.637493 8.040828 38 H 7.996016 10.236477 5.828107 3.490162 9.043062 39 H 6.581261 8.608265 4.881062 3.490926 7.422815 40 H 5.110989 7.163639 2.511486 5.648211 6.181763 41 H 4.071538 4.329649 4.902120 10.586247 4.387265 42 H 6.986702 5.958494 8.262183 14.807140 6.900434 43 H 6.627049 5.915864 7.425732 14.613902 6.837912 44 H 3.262783 3.967371 4.052492 10.891576 4.125059 45 H 2.527676 4.201175 2.745725 9.134521 3.762868 46 H 5.591404 6.853685 2.959011 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620006 4.331805 4.226513 3.661932 4.345186 19 C 10.282006 8.883466 8.850534 8.888886 9.227824 20 C 7.321860 5.299508 5.225499 4.916064 5.463555 21 C 8.296076 6.323455 6.462045 6.129622 6.763636 22 C 9.167533 7.399492 7.522732 7.323844 7.871838 23 C 9.170500 7.597958 7.554992 7.514543 7.902718 24 C 8.299208 6.772827 6.532834 6.569519 6.830924 25 C 7.332782 5.582695 5.284214 5.209738 5.523336 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138077 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821453 34 H 4.365951 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081201 5.685937 5.840072 4.953262 5.697631 37 H 8.535373 6.468684 6.753616 6.299210 7.052410 38 H 9.998890 8.254128 8.482632 8.257794 8.857622 39 H 8.556084 7.242486 6.880338 7.045018 7.164364 40 H 6.799411 5.117502 4.578755 4.582177 4.735832 41 H 3.864722 3.802703 2.723000 3.875160 3.838159 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217376 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759475 7.928175 7.032813 8.803452 7.107666 33 H 5.676758 7.563824 7.156548 11.194116 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510145 8.765871 8.639109 13.541961 9.826087 44 H 3.358993 5.079767 4.953012 9.799768 6.063341 45 H 2.559328 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797673 4.168665 8.517683 5.050024 47 H 2.702897 4.532629 4.420900 9.432833 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502665 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849219 6.649390 27 C 8.626734 9.520289 9.268235 8.057034 6.988832 28 C 10.013031 10.904580 10.627078 9.395077 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291148 9.073515 31 C 8.911919 10.034643 10.110672 9.076485 7.823902 32 H 7.867488 8.299757 8.023407 7.273174 6.785184 33 H 9.013150 9.971210 10.031270 9.140909 8.092067 34 H 5.029530 5.920310 5.767780 4.661057 3.470605 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940054 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567421 7.305166 6.340694 42 H 11.858642 12.838864 12.658544 11.460494 10.359563 43 H 11.003385 12.152329 12.248317 11.207793 9.956586 44 H 7.008893 8.164276 8.484997 7.726837 6.498064 45 H 5.334525 6.432030 6.740162 6.042641 4.862034 46 H 6.414539 7.393458 7.255440 6.088989 4.861676 47 H 6.811018 7.960332 8.092213 7.109939 5.798121 48 H 7.817978 8.910325 8.888739 7.764259 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411238 6.186114 6.971234 7.045927 33 H 3.029894 3.510059 3.877446 3.859463 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446618 11.099602 10.462015 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075058 8.096467 9.378560 10.519682 10.509935 40 H 5.840171 6.067126 7.410108 8.421897 8.264992 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908331 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413908 46 H 3.330016 3.685459 4.785995 5.491129 5.257615 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362672 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986978 4.937441 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733379 8.487897 5.171034 5.219397 37 H 9.082573 8.327741 9.187008 5.558393 6.815493 38 H 10.966876 9.048688 10.807320 6.942561 8.936772 39 H 9.374149 7.326331 9.422428 4.961486 8.060639 40 H 7.073698 6.437737 7.516883 2.702938 5.604249 41 H 3.371253 5.057002 4.095721 3.176298 4.531471 42 H 3.392062 7.728159 4.621494 6.934235 6.071580 43 H 2.137780 7.850289 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055820 46 H 4.260039 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242790 5.377133 42 H 11.087190 12.184125 13.834674 11.494206 9.442593 43 H 9.715101 11.114751 13.068663 11.478344 9.188130 44 H 5.965646 7.011456 8.965208 8.253511 6.074783 45 H 4.771471 5.428483 7.244057 6.627518 4.575450 46 H 5.813916 6.860718 8.424548 6.308423 3.967538 47 H 5.432665 7.011775 8.900370 7.515198 5.116865 48 H 6.732064 8.111576 9.907311 8.017841 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539566 7.164288 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092635 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563138 5.188306 4.586000 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574675253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030602220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3619 723. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000221 -0.000003003 -0.000001909 2 9 -0.000000526 -0.000001594 -0.000000908 3 9 0.000002068 0.000002611 0.000001315 4 8 0.000000615 0.000000725 0.000000447 5 7 -0.000001934 0.000000706 0.000000737 6 7 -0.000002328 0.000001510 0.000001407 7 7 -0.000002950 0.000002259 0.000001834 8 7 0.000000493 -0.000000890 -0.000000621 9 7 0.000000189 0.000001977 0.000001298 10 6 -0.000002716 0.000002153 0.000001938 11 6 -0.000002359 0.000001109 0.000001062 12 6 -0.000001418 -0.000000291 0.000000057 13 6 0.000000085 -0.000000215 -0.000000107 14 6 0.000000772 -0.000001283 -0.000000978 15 6 0.000002296 -0.000001210 -0.000001188 16 6 0.000000358 -0.000001575 -0.000001080 17 6 -0.000000314 -0.000002570 -0.000001518 18 6 0.000000013 -0.000001376 -0.000000912 19 6 -0.000000078 0.000001522 0.000000724 20 6 0.000000026 -0.000000660 -0.000000478 21 6 -0.000000654 -0.000001086 -0.000000463 22 6 -0.000000654 -0.000000371 -0.000000124 23 6 0.000000181 0.000000683 0.000000455 24 6 0.000000812 0.000001108 0.000000662 25 6 0.000000797 0.000000426 0.000000152 26 6 0.000000516 0.000000161 -0.000000012 27 6 0.000001110 0.000001253 0.000000626 28 6 0.000001550 0.000001554 0.000000662 29 6 0.000001098 0.000000833 0.000000364 30 6 0.000000405 -0.000000223 -0.000000217 31 6 0.000000223 -0.000000581 -0.000000394 32 1 -0.000002992 0.000003063 0.000002490 33 1 -0.000002270 0.000000656 0.000000855 34 1 0.000000517 0.000000513 0.000000114 35 1 0.000000372 -0.000002000 -0.000001322 36 1 -0.000000733 -0.000003132 -0.000001871 37 1 -0.000001309 -0.000001883 -0.000000959 38 1 -0.000001241 -0.000000666 -0.000000227 39 1 0.000001375 0.000001973 0.000000987 40 1 0.000001345 0.000000720 0.000000225 41 1 0.000001456 0.000001834 0.000000908 42 1 0.000001366 0.000001119 0.000000461 43 1 0.000000157 -0.000000834 -0.000000561 44 1 -0.000001825 -0.000001030 -0.000000295 45 1 -0.000001708 -0.000000659 -0.000000122 46 1 0.000002709 -0.000000437 -0.000000749 47 1 0.000002733 -0.000001927 -0.000001702 48 1 0.000002594 -0.000000975 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000035 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 4.50D-11 DEPred=-4.62D-12 R=-9.75D+00 Trust test=-9.75D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.54019073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -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 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.822295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796827 2.824171 3 9 0 2.464211 9.475790 0.054676 4 8 0 1.049263 8.394193 4.507853 5 7 0 1.082886 11.160498 5.095212 6 7 0 2.109123 10.876172 5.923585 7 7 0 2.699899 12.491242 4.453087 8 7 0 -0.529462 7.361485 6.476718 9 7 0 3.814895 4.263602 11.912353 10 6 0 3.051022 11.701021 5.500404 11 6 0 1.453070 12.115828 4.224251 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387621 8.322163 4.372803 15 6 0 -1.376698 7.099895 3.447590 16 6 0 -1.519711 7.874382 5.800287 17 6 0 -2.201391 7.296834 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735898 11.210894 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089885 6.417056 10.052482 22 6 0 0.857215 5.852473 10.892011 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251699 5.350589 8.964499 25 6 0 1.295014 5.914483 8.134174 26 6 0 0.063129 9.644428 2.769077 27 6 0 1.203938 9.323243 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394709 10.599310 0.128557 30 6 0 -0.748833 10.926074 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024541 11.737369 5.970461 33 1 0 0.791191 12.502601 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104581 8.979824 37 1 0 -0.985658 6.851653 10.484770 38 1 0 0.697436 5.832006 11.965094 39 1 0 3.163590 4.934105 8.548902 40 1 0 1.454384 5.936720 7.061482 41 1 0 1.972790 8.705779 2.481424 42 1 0 0.543986 10.955174 -0.885127 43 1 0 -1.529221 11.547652 0.425439 44 1 0 -0.975081 11.057001 4.874436 45 1 0 -0.276062 10.079115 6.177952 46 1 0 -0.498535 6.482910 3.651312 47 1 0 -2.273881 6.495026 3.601593 48 1 0 -1.346514 7.412872 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241511 4.796115 0.000000 5 N 5.414367 3.857457 5.491202 2.828173 0.000000 6 N 5.918657 5.158682 6.044109 3.047592 1.349151 7 N 7.604253 5.267288 5.338026 4.417399 2.190419 8 N 2.553787 5.229362 7.394254 2.726772 4.352094 9 N 9.344814 12.619546 13.022894 8.918359 10.074942 10 C 7.199026 5.799418 5.912018 3.990904 2.080843 11 C 6.558816 3.964830 5.037615 3.754205 1.344717 12 C 4.052412 3.005694 5.794462 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744831 3.802892 5.648835 2.946974 5.025208 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302496 9.520254 4.940033 5.875122 18 C 2.541726 6.310524 8.754308 4.025745 5.293922 19 C 8.184067 11.505281 12.133928 7.885543 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667913 10.762685 5.995802 6.960615 22 C 6.075046 9.888376 11.539441 6.874206 7.863138 23 C 6.759568 10.151874 11.111768 6.676145 7.916693 24 C 6.290302 9.249891 9.820764 5.529112 7.077609 25 C 4.973004 7.936141 8.906639 4.399950 6.066380 26 C 5.254860 2.375945 3.627894 2.357730 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045412 30 C 6.926738 2.346904 3.614158 4.797022 4.627958 31 C 5.594080 1.355625 4.073139 3.684589 3.621770 32 H 7.994048 6.873612 6.522721 4.708325 3.122847 33 H 6.728627 3.344512 4.855340 4.247143 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237578 35 H 2.859032 2.265176 6.244492 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793492 37 H 4.426876 8.677929 11.294891 6.499529 7.203635 38 H 6.776609 10.749757 12.580013 7.892973 8.702682 39 H 7.115645 9.692805 9.657532 5.724742 7.417902 40 H 4.911216 7.321506 7.914550 3.567116 5.593933 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887386 4.508521 2.599822 5.991507 6.008080 43 H 7.368714 2.559799 4.514153 5.767061 5.364678 44 H 4.108316 2.313098 6.128544 3.364951 2.072362 45 H 3.472942 3.844873 6.735549 2.717477 2.046571 46 H 4.221828 4.646545 5.538139 2.604293 5.144469 47 H 3.518549 4.379209 6.626847 3.933374 5.938469 48 H 4.646106 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429572 6.390482 0.000000 9 N 9.083010 11.161449 7.616853 0.000000 10 C 1.321603 1.358164 5.710046 9.849457 0.000000 11 C 2.203381 1.322076 5.622082 11.240221 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342520 2.936185 9.932448 4.233660 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704540 6.833469 3.156240 10.327120 6.707393 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001863 2.305017 7.760174 7.317597 18 C 5.207980 7.321511 1.376174 6.856096 6.512292 19 C 8.153585 10.291415 6.471179 1.163359 9.006879 20 C 5.575667 7.805381 2.454857 5.389448 6.798394 21 C 6.462750 8.719626 3.724415 4.831541 7.648988 22 C 7.175659 9.430190 4.867731 3.509057 8.251530 23 C 7.107239 9.311203 5.075045 2.592278 8.082036 24 C 6.308688 8.458289 4.238822 3.509268 7.277834 25 C 5.492525 7.666673 2.858267 4.832168 6.595782 26 C 3.956540 4.229988 4.394268 11.252934 4.540620 27 C 4.285105 4.257644 5.156893 11.401964 4.591684 28 C 5.349025 4.780781 6.511809 12.710872 5.401305 29 C 6.049647 5.253082 7.185871 13.809299 6.093153 30 C 5.821939 5.226268 6.663021 13.695086 6.053956 31 C 4.845275 4.734394 5.331328 12.482713 5.328043 32 H 2.100639 2.150681 6.335897 9.550247 1.081672 33 H 3.230915 2.150446 6.104119 12.182886 3.146765 34 H 3.244094 4.993177 1.871395 8.084037 4.359049 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861117 8.893529 3.349020 7.722134 8.170931 37 H 6.824869 9.042650 4.066021 5.637492 8.040838 38 H 7.996018 10.236481 5.828109 3.490161 9.043060 39 H 6.581211 8.608196 4.881061 3.490927 7.422747 40 H 5.110937 7.163574 2.511484 5.648211 6.181698 41 H 4.071568 4.329651 4.902118 10.586251 4.387289 42 H 6.986735 5.958523 8.262182 14.807143 6.900473 43 H 6.627069 5.915891 7.425732 14.613903 6.837940 44 H 3.262780 3.967375 4.052495 10.891576 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591409 6.853676 2.959015 9.579969 6.576259 47 H 6.617916 7.836973 3.472764 10.541403 7.685212 48 H 6.028823 6.809968 4.157435 11.270754 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324812 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781258 3.914684 4.691802 18 C 6.620001 4.331808 4.226515 3.661933 4.345186 19 C 10.281983 8.883464 8.850535 8.888887 9.227829 20 C 7.321848 5.299509 5.225501 4.916065 5.463557 21 C 8.296083 6.323469 6.462055 6.129625 6.763635 22 C 9.167534 7.399503 7.522739 7.323847 7.871838 23 C 9.170480 7.597957 7.554993 7.514544 7.902722 24 C 8.299169 6.772814 6.532828 6.569519 6.830931 25 C 7.332746 5.582681 5.284207 5.209737 5.523343 26 C 3.187050 2.502835 1.520207 2.534757 3.001355 27 C 3.557962 3.558818 2.529397 3.631766 3.688094 28 C 4.185643 4.691623 3.804264 4.784176 4.697604 29 C 4.493848 5.048854 4.347037 5.135730 5.138071 30 C 4.199804 4.366738 3.844403 4.425715 4.666132 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596032 7.552776 33 H 1.080664 2.847510 3.526871 4.801229 5.821443 34 H 4.365932 2.663780 1.921353 2.471824 3.048570 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685946 5.840075 4.953261 5.697626 37 H 8.535399 6.468709 6.753632 6.299215 7.052407 38 H 9.998902 8.254145 8.482644 8.257798 8.857621 39 H 8.556029 7.242465 6.880326 7.045017 7.164373 40 H 6.799357 5.117476 4.578739 4.582175 4.735844 41 H 3.864711 3.802707 2.723001 3.875157 3.838152 42 H 5.317828 6.094004 5.431359 6.189482 6.109390 43 H 4.862906 5.049458 4.694525 5.099561 5.379518 44 H 2.727595 1.090503 2.193518 2.810900 4.225621 45 H 3.309840 1.091113 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172246 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692784 29 C 6.577139 8.977075 8.523888 12.808933 9.494790 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514052 6.830261 6.574604 11.406288 7.713078 32 H 6.759464 7.928159 7.032791 8.803406 7.107635 33 H 5.676759 7.563837 7.156548 11.194096 8.009231 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839397 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541962 9.826088 44 H 3.359001 5.079781 4.953021 9.799769 6.063346 45 H 2.559325 3.872745 3.486411 8.044743 4.415804 46 H 2.756281 4.797669 4.168665 8.517689 5.050026 47 H 2.702896 4.532622 4.420898 9.432837 5.596718 48 H 3.435155 5.726815 5.396808 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849213 6.649383 27 C 8.626744 9.520298 9.268238 8.057029 6.988825 28 C 10.013041 10.904589 10.627080 9.395071 8.353976 29 C 10.780092 11.772779 11.621965 10.443724 9.319231 30 C 10.267465 11.363527 11.376713 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823896 32 H 7.867473 8.299735 8.023365 7.273114 6.785129 33 H 9.013162 9.971216 10.031254 9.140874 8.092034 34 H 5.029538 5.920318 5.767782 4.661052 3.470597 35 H 6.797985 8.064120 8.383644 7.524491 6.151324 36 H 2.940051 4.261549 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951193 8.567424 7.305160 6.340686 42 H 11.858651 12.838873 12.658546 11.460489 10.359556 43 H 11.003394 12.152336 12.248318 11.207788 9.956581 44 H 7.008911 8.164290 8.484999 7.726828 6.498055 45 H 5.334540 6.432042 6.740162 6.042630 4.862021 46 H 6.414539 7.393459 7.255445 6.088998 4.861685 47 H 6.811012 7.960329 8.092217 7.109949 5.798132 48 H 7.817978 8.910326 8.888744 7.764266 6.488124 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506546 5.411272 6.186159 6.971278 7.045961 33 H 3.029878 3.510033 3.877423 3.859451 3.416729 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272331 9.073236 10.446634 11.099617 10.462030 38 H 9.975151 10.539345 11.924631 12.764108 12.310562 39 H 8.075047 8.096455 9.378548 10.519671 10.509924 40 H 5.840156 6.067109 7.410092 8.421883 8.264979 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960763 4.031274 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785988 5.491123 5.257612 47 H 4.009169 4.748929 5.679546 6.002375 5.433432 48 H 2.665079 3.207647 3.966904 4.283434 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362695 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986968 4.937420 0.000000 35 H 2.822265 7.099926 4.713166 3.478063 0.000000 36 H 7.829449 8.733363 8.487914 5.171036 5.219397 37 H 9.082587 8.327743 9.187039 5.558406 6.815498 38 H 10.966887 9.048677 10.807337 6.942572 8.936775 39 H 9.374138 7.326254 9.422376 4.961476 8.060637 40 H 7.073685 6.437667 7.516833 2.702918 5.604246 41 H 3.371253 5.057035 4.095690 3.176298 4.531468 42 H 3.392062 7.728207 4.621484 6.934235 6.071577 43 H 2.137780 7.850321 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683811 3.641946 2.564588 45 H 4.096522 4.613896 3.792837 2.552913 3.055815 46 H 4.260038 7.310678 6.159195 2.615241 3.063802 47 H 4.433247 8.530171 6.745736 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991251 7.242778 5.377115 42 H 11.087191 12.184140 13.834688 11.494195 9.442579 43 H 9.715103 11.114766 13.068675 11.478334 9.188119 44 H 5.965661 7.011485 8.965228 8.253494 6.074763 45 H 4.771479 5.428510 7.244076 6.627498 4.575424 46 H 5.813911 6.860715 8.424547 6.308435 3.967553 47 H 5.432655 7.011763 8.900363 7.515213 5.116883 48 H 6.732059 8.111574 9.907311 8.017850 5.634456 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465949 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067819 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911072 4.845060 48 H 3.563132 5.188299 4.585998 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573385544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029312812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2269 197. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 -0.000003030 -0.000001862 2 9 -0.000000460 -0.000001626 -0.000000969 3 9 0.000002178 0.000002605 0.000001247 4 8 0.000000631 0.000000790 0.000000253 5 7 -0.000002181 0.000000757 0.000000778 6 7 -0.000002095 0.000001376 0.000001187 7 7 -0.000002747 0.000002090 0.000001754 8 7 0.000000338 -0.000000865 -0.000000653 9 7 0.000000088 0.000002020 0.000001202 10 6 -0.000002771 0.000002365 0.000002105 11 6 -0.000002425 0.000001122 0.000001282 12 6 -0.000001436 -0.000000471 -0.000000029 13 6 0.000000203 -0.000000082 -0.000000171 14 6 0.000000732 -0.000001325 -0.000000927 15 6 0.000002303 -0.000001081 -0.000001061 16 6 0.000000390 -0.000001708 -0.000001105 17 6 -0.000000426 -0.000002504 -0.000001605 18 6 0.000000066 -0.000001394 -0.000000871 19 6 0.000000234 0.000001378 0.000000982 20 6 0.000000037 -0.000000666 -0.000000370 21 6 -0.000000727 -0.000000998 -0.000000630 22 6 -0.000000576 -0.000000401 -0.000000127 23 6 -0.000000016 0.000000755 0.000000472 24 6 0.000000779 0.000001117 0.000000522 25 6 0.000000772 0.000000398 0.000000118 26 6 0.000000470 0.000000185 0.000000057 27 6 0.000001238 0.000001240 0.000000551 28 6 0.000001350 0.000001569 0.000000856 29 6 0.000001140 0.000000856 0.000000291 30 6 0.000000498 -0.000000253 -0.000000239 31 6 0.000000066 -0.000000527 -0.000000321 32 1 -0.000002994 0.000003078 0.000002449 33 1 -0.000002319 0.000000706 0.000000826 34 1 0.000000609 0.000000366 0.000000305 35 1 0.000000331 -0.000001986 -0.000001336 36 1 -0.000000653 -0.000003145 -0.000001848 37 1 -0.000001293 -0.000001852 -0.000000964 38 1 -0.000001222 -0.000000651 -0.000000193 39 1 0.000001383 0.000001935 0.000001006 40 1 0.000001320 0.000000721 0.000000216 41 1 0.000001448 0.000001835 0.000000915 42 1 0.000001353 0.000001119 0.000000488 43 1 0.000000137 -0.000000839 -0.000000555 44 1 -0.000001854 -0.000001020 -0.000000383 45 1 -0.000001709 -0.000000574 -0.000000079 46 1 0.000002710 -0.000000443 -0.000000760 47 1 0.000002720 -0.000001967 -0.000001722 48 1 0.000002599 -0.000000978 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000032 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -4.14D-11 DEPred=-8.82D-12 R= 4.69D+00 Trust test= 4.69D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.58982724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 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2.09345 A59 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 0.00000 0.00000 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0.00000 3.13993 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01630 0.00000 0.00000 0.00000 0.00000 0.01630 D89 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D90 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D91 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D95 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13272 D99 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D100 0.00495 0.00000 0.00000 -0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.876269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706577 2 9 0 -2.013901 10.796821 2.824169 3 9 0 2.464224 9.475801 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109129 10.876173 5.923567 7 7 0 2.699881 12.491259 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263592 11.912351 10 6 0 3.051019 11.701031 5.500383 11 6 0 1.453050 12.115841 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376695 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296838 8.062146 18 6 0 -0.888186 7.035689 7.764751 19 6 0 3.015958 4.735890 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089878 6.417069 10.052484 22 6 0 0.857221 5.852485 10.892013 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251688 5.350568 8.964498 25 6 0 1.295004 5.914464 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323247 2.033710 28 6 0 1.350987 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024543 11.737379 5.970429 33 1 0 0.791161 12.502618 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956946 4.125578 36 1 0 -2.739526 7.104587 8.979828 37 1 0 -0.985644 6.851680 10.484773 38 1 0 0.697448 5.832029 11.965097 39 1 0 3.163572 4.934070 8.548899 40 1 0 1.454368 5.936690 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425439 44 1 0 -0.975086 11.056994 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498532 6.482908 3.651314 47 1 0 -2.273878 6.495022 3.601592 48 1 0 -1.346510 7.412869 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414364 3.857453 5.491192 2.828178 0.000000 6 N 5.918663 5.158677 6.044080 3.047587 1.349151 7 N 7.604250 5.267277 5.338011 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074953 10 C 7.199030 5.799408 5.911987 3.990906 2.080843 11 C 6.558808 3.964821 5.037615 3.754219 1.344717 12 C 4.052407 3.005696 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744834 3.802890 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302494 9.520255 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667908 10.762679 5.995796 6.960611 22 C 6.075047 9.888372 11.539434 6.874200 7.863137 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249895 9.820767 5.529116 7.077630 25 C 4.973003 7.936145 8.906643 4.399956 6.066401 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602523 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594078 1.355625 4.073139 3.684588 3.621764 32 H 7.994055 6.873603 6.522680 4.708324 3.122848 33 H 6.728614 3.344502 4.855360 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001379 6.793490 37 H 4.426877 8.677920 11.294880 6.499519 7.203621 38 H 6.776610 10.749750 12.580002 7.892965 8.702675 39 H 7.115644 9.692812 9.657539 5.724750 7.417931 40 H 4.911214 7.321513 7.914560 3.567129 5.593964 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108306 2.313099 6.128543 3.364951 2.072361 45 H 3.472940 3.844877 6.735544 2.717477 2.046572 46 H 4.221832 4.646542 5.538146 2.604293 5.144472 47 H 3.518555 4.379206 6.626855 3.933374 5.938470 48 H 4.646109 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083027 11.161476 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849484 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711098 6.398087 1.304306 8.879927 5.968651 17 C 5.997144 8.001866 2.305017 7.760174 7.317606 18 C 5.207992 7.321521 1.376173 6.856095 6.512306 19 C 8.153602 10.291441 6.471179 1.163359 9.006906 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462755 8.719628 3.724413 4.831542 7.648995 22 C 7.175665 9.430198 4.867730 3.509057 8.251541 23 C 7.107255 9.311226 5.075044 2.592278 8.082061 24 C 6.308715 8.458326 4.238823 3.509268 7.277871 25 C 5.492552 7.666706 2.858268 4.832167 6.595817 26 C 3.956526 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257636 5.156893 11.401961 4.591663 28 C 5.348999 4.780766 6.511810 12.710868 5.401278 29 C 6.049623 5.253062 7.185872 13.809296 6.093126 30 C 5.821921 5.226248 6.663021 13.695084 6.053935 31 C 4.845263 4.734380 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550282 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861126 8.893529 3.349020 7.722133 8.170940 37 H 6.824864 9.042639 4.066019 5.637492 8.040834 38 H 7.996018 10.236481 5.828108 3.490162 9.043064 39 H 6.581246 8.608245 4.881062 3.490926 7.422794 40 H 5.110973 7.163620 2.511485 5.648211 6.181743 41 H 4.071544 4.329649 4.902119 10.586248 4.387270 42 H 6.986710 5.958500 8.262183 14.807140 6.900443 43 H 6.627054 5.915870 7.425732 14.613902 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134521 3.762867 46 H 5.591405 6.853682 2.959013 9.579965 6.576259 47 H 6.617915 7.836975 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162901 4.732663 4.781256 3.914684 4.691805 18 C 6.620006 4.331807 4.226513 3.661933 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225499 4.916064 5.463556 21 C 8.296079 6.323459 6.462048 6.129623 6.763635 22 C 9.167534 7.399496 7.522734 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299197 6.772823 6.532832 6.569519 6.830927 25 C 7.332772 5.582691 5.284211 5.209738 5.523338 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081204 5.685940 5.840073 4.953262 5.697629 37 H 8.535382 6.468693 6.753621 6.299212 7.052409 38 H 9.998895 8.254134 8.482636 8.257795 8.857622 39 H 8.556067 7.242479 6.880334 7.045018 7.164367 40 H 6.799395 5.117493 4.578750 4.582176 4.735836 41 H 3.864719 3.802704 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830259 6.574603 11.406287 7.713077 32 H 6.759473 7.928173 7.032809 8.803440 7.107659 33 H 5.676759 7.563828 7.156548 11.194110 8.009237 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079772 4.953015 9.799768 6.063343 45 H 2.559328 3.872743 3.486411 8.044742 4.415803 46 H 2.756281 4.797671 4.168665 8.517685 5.050025 47 H 2.702897 4.532626 4.420900 9.432835 5.596718 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949004 7.849216 6.649387 27 C 8.626737 9.520292 9.268235 8.057032 6.988830 28 C 10.013034 10.904582 10.627078 9.395074 8.353981 29 C 10.780086 11.772773 11.621963 10.443727 9.319235 30 C 10.267459 11.363522 11.376711 10.291146 9.073513 31 C 8.911922 10.034645 10.110672 9.076483 7.823900 32 H 7.867486 8.299753 8.023396 7.273157 6.785168 33 H 9.013154 9.971213 10.031266 9.140899 8.092057 34 H 5.029532 5.920312 5.767780 4.661055 3.470602 35 H 6.797983 8.064119 8.383643 7.524492 6.151325 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173964 8.951186 8.567421 7.305163 6.340691 42 H 11.858645 12.838867 12.658544 11.460492 10.359560 43 H 11.003388 12.152331 12.248317 11.207791 9.956584 44 H 7.008899 8.164281 8.484998 7.726833 6.498061 45 H 5.334530 6.432034 6.740162 6.042638 4.862030 46 H 6.414540 7.393459 7.255442 6.088993 4.861679 47 H 6.811016 7.960331 8.092215 7.109942 5.798125 48 H 7.817978 8.910325 8.888741 7.764262 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411245 6.186124 6.971244 7.045935 33 H 3.029890 3.510053 3.877441 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272321 9.073225 10.446623 11.099607 10.462020 38 H 9.975142 10.539336 11.924621 12.764099 12.310554 39 H 8.075054 8.096462 9.378555 10.519678 10.509931 40 H 5.840166 6.067120 7.410102 8.421892 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785993 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986975 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733377 8.487902 5.171035 5.219397 37 H 9.082578 8.327745 9.187018 5.558397 6.815494 38 H 10.966879 9.048688 10.807326 6.942564 8.936773 39 H 9.374145 7.326308 9.422413 4.961482 8.060638 40 H 7.073693 6.437716 7.516869 2.702931 5.604248 41 H 3.371253 5.057009 4.095714 3.176298 4.531471 42 H 3.392062 7.728170 4.621491 6.934235 6.071579 43 H 2.137780 7.850296 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055819 46 H 4.260038 7.310676 6.159208 2.615240 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731756 9.991241 7.242785 5.377127 42 H 11.087191 12.184130 13.834678 11.494202 9.442588 43 H 9.715103 11.114756 13.068667 11.478340 9.188126 44 H 5.965651 7.011465 8.965215 8.253505 6.074776 45 H 4.771475 5.428492 7.244064 6.627511 4.575441 46 H 5.813914 6.860717 8.424548 6.308427 3.967544 47 H 5.432662 7.011771 8.900368 7.515203 5.116871 48 H 6.732062 8.111575 9.907311 8.017845 5.634450 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067820 1.773146 0.000000 46 H 3.523815 6.455023 6.092634 4.758718 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845063 48 H 3.563137 5.188304 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574417793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030344826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2793 389. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3619 723. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000248 -0.000002997 -0.000001913 2 9 -0.000000525 -0.000001596 -0.000000916 3 9 0.000002075 0.000002614 0.000001310 4 8 0.000000588 0.000000719 0.000000444 5 7 -0.000001887 0.000000584 0.000000877 6 7 -0.000002440 0.000001560 0.000001273 7 7 -0.000002782 0.000002292 0.000001900 8 7 0.000000436 -0.000000881 -0.000000610 9 7 0.000000137 0.000002007 0.000001254 10 6 -0.000002714 0.000002173 0.000001910 11 6 -0.000002457 0.000001058 0.000001090 12 6 -0.000001385 -0.000000246 0.000000069 13 6 0.000000106 -0.000000200 -0.000000118 14 6 0.000000753 -0.000001296 -0.000000977 15 6 0.000002302 -0.000001195 -0.000001183 16 6 0.000000441 -0.000001598 -0.000001059 17 6 -0.000000332 -0.000002573 -0.000001482 18 6 0.000000055 -0.000001363 -0.000000988 19 6 0.000000157 0.000001385 0.000000929 20 6 0.000000023 -0.000000673 -0.000000444 21 6 -0.000000687 -0.000001058 -0.000000513 22 6 -0.000000775 -0.000000317 -0.000000079 23 6 0.000000113 0.000000720 0.000000393 24 6 0.000000822 0.000001119 0.000000512 25 6 0.000000758 0.000000442 0.000000131 26 6 0.000000510 0.000000162 -0.000000015 27 6 0.000001091 0.000001258 0.000000640 28 6 0.000001570 0.000001538 0.000000676 29 6 0.000001080 0.000000850 0.000000354 30 6 0.000000394 -0.000000223 -0.000000203 31 6 0.000000241 -0.000000597 -0.000000390 32 1 -0.000003002 0.000003065 0.000002477 33 1 -0.000002300 0.000000684 0.000000810 34 1 0.000000526 0.000000509 0.000000111 35 1 0.000000369 -0.000002003 -0.000001326 36 1 -0.000000727 -0.000003135 -0.000001872 37 1 -0.000001291 -0.000001884 -0.000000960 38 1 -0.000001227 -0.000000669 -0.000000192 39 1 0.000001398 0.000001952 0.000000996 40 1 0.000001343 0.000000716 0.000000239 41 1 0.000001460 0.000001834 0.000000904 42 1 0.000001369 0.000001120 0.000000455 43 1 0.000000159 -0.000000835 -0.000000564 44 1 -0.000001821 -0.000001038 -0.000000296 45 1 -0.000001713 -0.000000645 -0.000000135 46 1 0.000002707 -0.000000438 -0.000000751 47 1 0.000002733 -0.000001929 -0.000001704 48 1 0.000002595 -0.000000978 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000030 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -8.64D-12 DEPred=-4.88D-12 R= 1.77D+00 Trust test= 1.77D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.47727929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 -0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 -0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10987 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D12 -3.05390 -0.00000 0.00000 -0.00000 -0.00000 -3.05390 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09594 D14 -1.55408 -0.00000 0.00000 -0.00001 -0.00001 -1.55409 D15 2.58968 -0.00000 0.00000 -0.00001 -0.00001 2.58967 D16 0.54081 -0.00000 0.00000 -0.00002 -0.00002 0.54080 D17 1.48016 -0.00000 0.00000 -0.00001 -0.00001 1.48015 D18 -0.65927 -0.00000 0.00000 -0.00001 -0.00001 -0.65928 D19 -2.70814 -0.00000 0.00000 -0.00001 -0.00001 -2.70815 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13477 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00000 0.00000 0.00000 0.00665 D25 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13812 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.858768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796827 2.824171 3 9 0 2.464211 9.475791 0.054676 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082886 11.160497 5.095213 6 7 0 2.109123 10.876169 5.923586 7 7 0 2.699902 12.491240 4.453089 8 7 0 -0.529462 7.361485 6.476717 9 7 0 3.814896 4.263605 11.912353 10 6 0 3.051023 11.701018 5.500406 11 6 0 1.453072 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322163 4.372803 15 6 0 -1.376699 7.099895 3.447589 16 6 0 -1.519712 7.874381 5.800286 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089885 6.417056 10.052481 22 6 0 0.857215 5.852474 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251700 5.350591 8.964499 25 6 0 1.295015 5.914484 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323244 2.033704 28 6 0 1.350978 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128557 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024541 11.737364 5.970464 33 1 0 0.791194 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104579 8.979823 37 1 0 -0.985659 6.851652 10.484769 38 1 0 0.697436 5.832007 11.965094 39 1 0 3.163591 4.934108 8.548902 40 1 0 1.454385 5.936722 7.061481 41 1 0 1.972790 8.705779 2.481423 42 1 0 0.543986 10.955174 -0.885127 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975081 11.057001 4.874435 45 1 0 -0.276063 10.079115 6.177952 46 1 0 -0.498536 6.482911 3.651311 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414368 3.857458 5.491203 2.828173 0.000000 6 N 5.918657 5.158683 6.044110 3.047591 1.349151 7 N 7.604254 5.267291 5.338026 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022893 8.918359 10.074939 10 C 7.199026 5.799419 5.912019 3.990902 2.080843 11 C 6.558817 3.964832 5.037615 3.754204 1.344717 12 C 4.052413 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172740 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940033 5.875122 18 C 2.541727 6.310524 8.754308 4.025745 5.293920 19 C 8.184068 11.505281 12.133928 7.885543 9.078204 20 C 3.979944 7.583908 9.423987 4.683237 5.988810 21 C 4.700435 8.667913 10.762685 5.995802 6.960614 22 C 6.075046 9.888376 11.539441 6.874205 7.863136 23 C 6.759568 10.151874 11.111768 6.676145 7.916691 24 C 6.290302 9.249891 9.820763 5.529111 7.077606 25 C 4.973004 7.936141 8.906639 4.399950 6.066377 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994047 6.873614 6.522722 4.708324 3.122847 33 H 6.728629 3.344515 4.855339 4.247143 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001380 6.793492 37 H 4.426876 8.677929 11.294891 6.499529 7.203634 38 H 6.776609 10.749756 12.580012 7.892973 8.702680 39 H 7.115645 9.692805 9.657531 5.724741 7.417899 40 H 4.911216 7.321505 7.914549 3.567115 5.593930 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368714 2.559799 4.514153 5.767061 5.364679 44 H 4.108318 2.313098 6.128543 3.364951 2.072362 45 H 3.472942 3.844872 6.735549 2.717478 2.046571 46 H 4.221828 4.646544 5.538139 2.604293 5.144469 47 H 3.518548 4.379209 6.626848 3.933374 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429570 6.390480 0.000000 9 N 9.083006 11.161443 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849451 0.000000 11 C 2.203381 1.322076 5.622081 11.240217 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342519 2.936185 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711090 6.398082 1.304306 8.879927 5.968643 17 C 5.997133 8.001863 2.305017 7.760174 7.317595 18 C 5.207978 7.321510 1.376173 6.856096 6.512290 19 C 8.153581 10.291410 6.471179 1.163359 9.006874 20 C 5.575664 7.805378 2.454857 5.389449 6.798391 21 C 6.462747 8.719623 3.724415 4.831541 7.648984 22 C 7.175655 9.430187 4.867731 3.509057 8.251525 23 C 7.107235 9.311198 5.075045 2.592278 8.082031 24 C 6.308684 8.458284 4.238823 3.509268 7.277828 25 C 5.492521 7.666669 2.858267 4.832168 6.595777 26 C 3.956540 4.229989 4.394267 11.252934 4.540621 27 C 4.285105 4.257644 5.156892 11.401963 4.591684 28 C 5.349025 4.780782 6.511809 12.710871 5.401306 29 C 6.049648 5.253084 7.185871 13.809298 6.093155 30 C 5.821940 5.226270 6.663021 13.695086 6.053958 31 C 4.845276 4.734395 5.331328 12.482713 5.328045 32 H 2.100639 2.150681 6.335894 9.550240 1.081672 33 H 3.230915 2.150446 6.104119 12.182883 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359047 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861115 8.893528 3.349020 7.722134 8.170930 37 H 6.824866 9.042648 4.066021 5.637492 8.040835 38 H 7.996014 10.236477 5.828109 3.490161 9.043056 39 H 6.581207 8.608190 4.881061 3.490927 7.422741 40 H 5.110932 7.163570 2.511484 5.648211 6.181693 41 H 4.071568 4.329650 4.902118 10.586251 4.387288 42 H 6.986736 5.958525 8.262182 14.807142 6.900475 43 H 6.627071 5.915894 7.425731 14.613903 6.837942 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591408 6.853676 2.959015 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781258 3.914684 4.691802 18 C 6.620000 4.331808 4.226515 3.661933 4.345186 19 C 10.281979 8.883463 8.850535 8.888888 9.227830 20 C 7.321846 5.299509 5.225500 4.916065 5.463557 21 C 8.296081 6.323468 6.462054 6.129625 6.763635 22 C 9.167531 7.399503 7.522739 7.323847 7.871839 23 C 9.170476 7.597957 7.554992 7.514545 7.902723 24 C 8.299166 6.772813 6.532827 6.569519 6.830932 25 C 7.332742 5.582681 5.284206 5.209738 5.523344 26 C 3.187050 2.502835 1.520207 2.534758 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691622 3.804264 4.784177 4.697604 29 C 4.493849 5.048854 4.347037 5.135731 5.138071 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365931 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685947 5.840076 4.953261 5.697625 37 H 8.535397 6.468709 6.753631 6.299215 7.052407 38 H 9.998900 8.254145 8.482644 8.257798 8.857621 39 H 8.556024 7.242464 6.880326 7.045017 7.164375 40 H 6.799353 5.117475 4.578739 4.582175 4.735845 41 H 3.864710 3.802706 2.723001 3.875157 3.838153 42 H 5.317830 6.094004 5.431359 6.189482 6.109390 43 H 4.862909 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875036 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713077 32 H 6.759463 7.928157 7.032788 8.803399 7.107631 33 H 5.676760 7.563838 7.156548 11.194093 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826088 44 H 3.359002 5.079783 4.953022 9.799768 6.063347 45 H 2.559325 3.872746 3.486412 8.044743 4.415804 46 H 2.756281 4.797669 4.168665 8.517690 5.050027 47 H 2.702896 4.532621 4.420899 9.432839 5.596719 48 H 3.435155 5.726815 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967893 8.999530 8.949005 7.849212 6.649382 27 C 8.626743 9.520298 9.268237 8.057028 6.988825 28 C 10.013040 10.904589 10.627080 9.395071 8.353976 29 C 10.780091 11.772779 11.621965 10.443723 9.319230 30 C 10.267465 11.363527 11.376712 10.291142 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823896 32 H 7.867468 8.299730 8.023358 7.273107 6.785123 33 H 9.013161 9.971214 10.031251 9.140871 8.092032 34 H 5.029538 5.920317 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951192 8.567423 7.305159 6.340686 42 H 11.858651 12.838873 12.658546 11.460488 10.359556 43 H 11.003393 12.152336 12.248318 11.207787 9.956580 44 H 7.008911 8.164290 8.484999 7.726827 6.498055 45 H 5.334540 6.432042 6.740162 6.042630 4.862020 46 H 6.414540 7.393460 7.255446 6.089000 4.861686 47 H 6.811012 7.960329 8.092218 7.109950 5.798133 48 H 7.817979 8.910327 8.888745 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411272 6.186160 6.971280 7.045963 33 H 3.029879 3.510033 3.877423 3.859452 3.416731 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272331 9.073236 10.446634 11.099617 10.462030 38 H 9.975150 10.539345 11.924631 12.764108 12.310562 39 H 8.075046 8.096454 9.378547 10.519670 10.509923 40 H 5.840156 6.067108 7.410091 8.421882 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283434 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986965 4.937419 0.000000 35 H 2.822265 7.099925 4.713167 3.478063 0.000000 36 H 7.829450 8.733361 8.487915 5.171036 5.219397 37 H 9.082587 8.327739 9.187039 5.558406 6.815497 38 H 10.966887 9.048672 10.807335 6.942572 8.936775 39 H 9.374137 7.326246 9.422373 4.961475 8.060637 40 H 7.073684 6.437661 7.516830 2.702917 5.604246 41 H 3.371253 5.057035 4.095689 3.176298 4.531469 42 H 3.392062 7.728210 4.621485 6.934235 6.071577 43 H 2.137780 7.850323 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613897 3.792836 2.552914 3.055814 46 H 4.260038 7.310676 6.159196 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621631 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991251 7.242777 5.377114 42 H 11.087191 12.184140 13.834687 11.494194 9.442578 43 H 9.715104 11.114766 13.068674 11.478333 9.188118 44 H 5.965663 7.011486 8.965229 8.253493 6.074763 45 H 4.771479 5.428510 7.244076 6.627498 4.575424 46 H 5.813911 6.860715 8.424548 6.308437 3.967554 47 H 5.432655 7.011763 8.900364 7.515215 5.116885 48 H 6.732059 8.111574 9.907312 8.017851 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916954 6.925602 6.014276 4.911072 4.845060 48 H 3.563132 5.188299 4.585998 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573779007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029706278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2252 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 1479. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000190 -0.000003036 -0.000001845 2 9 -0.000000493 -0.000001617 -0.000000951 3 9 0.000002149 0.000002612 0.000001270 4 8 0.000000636 0.000000778 0.000000276 5 7 -0.000002170 0.000000691 0.000000821 6 7 -0.000002132 0.000001352 0.000001244 7 7 -0.000002743 0.000002029 0.000001898 8 7 0.000000409 -0.000000881 -0.000000672 9 7 0.000000127 0.000001999 0.000001237 10 6 -0.000002730 0.000002469 0.000001931 11 6 -0.000002383 0.000001198 0.000001200 12 6 -0.000001451 -0.000000450 -0.000000020 13 6 0.000000192 -0.000000134 -0.000000144 14 6 0.000000742 -0.000001331 -0.000000940 15 6 0.000002300 -0.000001098 -0.000001078 16 6 0.000000344 -0.000001661 -0.000001131 17 6 -0.000000437 -0.000002501 -0.000001596 18 6 0.000000000 -0.000001384 -0.000000837 19 6 0.000000042 0.000001485 0.000000818 20 6 0.000000044 -0.000000671 -0.000000371 21 6 -0.000000705 -0.000001013 -0.000000567 22 6 -0.000000505 -0.000000433 -0.000000158 23 6 0.000000057 0.000000718 0.000000499 24 6 0.000000787 0.000001098 0.000000652 25 6 0.000000807 0.000000380 0.000000124 26 6 0.000000480 0.000000181 0.000000059 27 6 0.000001250 0.000001239 0.000000533 28 6 0.000001372 0.000001578 0.000000815 29 6 0.000001135 0.000000847 0.000000321 30 6 0.000000503 -0.000000253 -0.000000253 31 6 0.000000077 -0.000000514 -0.000000365 32 1 -0.000003027 0.000003056 0.000002450 33 1 -0.000002332 0.000000703 0.000000827 34 1 0.000000587 0.000000392 0.000000277 35 1 0.000000332 -0.000001984 -0.000001333 36 1 -0.000000651 -0.000003141 -0.000001868 37 1 -0.000001294 -0.000001843 -0.000000965 38 1 -0.000001224 -0.000000639 -0.000000215 39 1 0.000001358 0.000001938 0.000000999 40 1 0.000001317 0.000000715 0.000000198 41 1 0.000001451 0.000001833 0.000000918 42 1 0.000001355 0.000001118 0.000000491 43 1 0.000000141 -0.000000841 -0.000000554 44 1 -0.000001852 -0.000001020 -0.000000376 45 1 -0.000001714 -0.000000591 -0.000000067 46 1 0.000002715 -0.000000444 -0.000000757 47 1 0.000002723 -0.000001957 -0.000001718 48 1 0.000002599 -0.000000974 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000034 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 1.96D-11 DEPred=-4.86D-12 R=-4.02D+00 Trust test=-4.02D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.36429123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.380422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049264 8.394189 4.507856 5 7 0 1.082879 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923563 7 7 0 2.699876 12.491263 4.453075 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814891 4.263590 11.912350 10 6 0 3.051018 11.701033 5.500379 11 6 0 1.453045 12.115845 4.224254 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201390 7.296839 8.062147 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735889 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417074 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034406 5.315557 10.349294 24 6 0 2.251685 5.350561 8.964497 25 6 0 1.295001 5.914457 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024543 11.737380 5.970422 33 1 0 0.791153 12.502623 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956944 4.125577 36 1 0 -2.739525 7.104589 8.979829 37 1 0 -0.985639 6.851690 10.484774 38 1 0 0.697454 5.832039 11.965098 39 1 0 3.163566 4.934058 8.548898 40 1 0 1.454362 5.936679 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529215 11.547649 0.425440 44 1 0 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6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505281 12.133923 7.885541 9.078219 20 C 3.979944 7.583907 9.423986 4.683236 5.988820 21 C 4.700435 8.667906 10.762676 5.995793 6.960608 22 C 6.075047 9.888371 11.539432 6.874198 7.863134 23 C 6.759568 10.151874 11.111764 6.676143 7.916705 24 C 6.290301 9.249896 9.820768 5.529117 7.077635 25 C 4.973003 7.936147 8.906645 4.399958 6.066407 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626400 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848567 3.620325 2.355970 4.946636 5.045399 30 C 6.926738 2.346904 3.614158 4.797021 4.627947 31 C 5.594078 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873601 6.522668 4.708324 3.122848 33 H 6.728611 3.344501 4.855366 4.247168 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244497 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793488 37 H 4.426877 8.677917 11.294877 6.499515 7.203614 38 H 6.776610 10.749748 12.579999 7.892962 8.702670 39 H 7.115643 9.692815 9.657542 5.724753 7.417940 40 H 4.911213 7.321516 7.914564 3.567134 5.593974 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368713 2.559799 4.514153 5.767060 5.364667 44 H 4.108303 2.313100 6.128542 3.364951 2.072361 45 H 3.472939 3.844878 6.735543 2.717477 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379205 6.626857 3.933374 5.938470 48 H 4.646110 3.475035 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429585 6.390497 0.000000 9 N 9.083030 11.161481 7.616852 0.000000 10 C 1.321603 1.358164 5.710062 9.849489 0.000000 11 C 2.203381 1.322076 5.622093 11.240242 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327115 6.707390 16 C 4.711099 6.398088 1.304306 8.879926 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207993 7.321522 1.376173 6.856095 6.512308 19 C 8.153605 10.291445 6.471178 1.163359 9.006910 20 C 5.575683 7.805398 2.454857 5.389448 6.798416 21 C 6.462753 8.719626 3.724413 4.831541 7.648994 22 C 7.175664 9.430197 4.867730 3.509057 8.251540 23 C 7.107258 9.311231 5.075044 2.592278 8.082066 24 C 6.308722 8.458335 4.238823 3.509268 7.277880 25 C 5.492560 7.666716 2.858268 4.832167 6.595826 26 C 3.956522 4.229981 4.394268 11.252932 4.540604 27 C 4.285076 4.257634 5.156894 11.401959 4.591657 28 C 5.348992 4.780762 6.511810 12.710867 5.401270 29 C 6.049617 5.253057 7.185872 13.809295 6.093119 30 C 5.821917 5.226245 6.663021 13.695083 6.053929 31 C 4.845259 4.734378 5.331328 12.482712 5.328024 32 H 2.100639 2.150680 6.335915 9.550288 1.081672 33 H 3.230915 2.150446 6.104128 12.182904 3.146765 34 H 3.244096 4.993194 1.871397 8.084034 4.359059 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861127 8.893528 3.349020 7.722133 8.170940 37 H 6.824859 9.042632 4.066018 5.637493 8.040828 38 H 7.996015 10.236476 5.828107 3.490162 9.043061 39 H 6.581256 8.608259 4.881062 3.490926 7.422808 40 H 5.110984 7.163633 2.511486 5.648211 6.181756 41 H 4.071537 4.329648 4.902120 10.586246 4.387265 42 H 6.986703 5.958495 8.262183 14.807139 6.900436 43 H 6.627050 5.915865 7.425731 14.613901 6.837914 44 H 3.262783 3.967371 4.052493 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591403 6.853684 2.959012 9.579964 6.576259 47 H 6.617915 7.836975 3.472763 10.541399 7.685211 48 H 6.028813 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781256 3.914684 4.691806 18 C 6.620006 4.331806 4.226513 3.661932 4.345186 19 C 10.282002 8.883465 8.850533 8.888886 9.227825 20 C 7.321858 5.299507 5.225499 4.916064 5.463556 21 C 8.296075 6.323455 6.462046 6.129622 6.763636 22 C 9.167532 7.399493 7.522732 7.323844 7.871838 23 C 9.170497 7.597958 7.554991 7.514543 7.902719 24 C 8.299204 6.772826 6.532833 6.569519 6.830925 25 C 7.332779 5.582694 5.284213 5.209738 5.523337 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199792 4.366736 3.844403 4.425716 4.666135 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821453 34 H 4.365950 2.663783 1.921354 2.471825 3.048569 35 H 4.862586 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535375 6.468686 6.753617 6.299210 7.052410 38 H 9.998890 8.254129 8.482633 8.257794 8.857622 39 H 8.556079 7.242484 6.880337 7.045018 7.164365 40 H 6.799407 5.117500 4.578754 4.582177 4.735834 41 H 3.864721 3.802703 2.723000 3.875161 3.838159 42 H 5.317818 6.094001 5.431359 6.189485 6.109396 43 H 4.862891 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988898 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977075 8.523887 12.808930 9.494788 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759475 7.928175 7.032811 8.803446 7.107663 33 H 5.676759 7.563825 7.156548 11.194113 8.009237 34 H 2.412190 4.131126 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358995 5.079769 4.953014 9.799767 6.063342 45 H 2.559328 3.872741 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517684 5.050025 47 H 2.702897 4.532628 4.420900 9.432834 5.596719 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520289 9.268235 8.057033 6.988831 28 C 10.013032 10.904580 10.627077 9.395076 8.353982 29 C 10.780083 11.772771 11.621963 10.443728 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073515 31 C 8.911920 10.034643 10.110672 9.076484 7.823901 32 H 7.867486 8.299754 8.023402 7.273168 6.785178 33 H 9.013150 9.971210 10.031268 9.140906 8.092064 34 H 5.029530 5.920310 5.767779 4.661056 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567420 7.305165 6.340693 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152329 12.248317 11.207792 9.956586 44 H 7.008895 8.164277 8.484997 7.726836 6.498063 45 H 5.334526 6.432031 6.740162 6.042640 4.862033 46 H 6.414540 7.393459 7.255441 6.088991 4.861677 47 H 6.811018 7.960333 8.092214 7.109940 5.798123 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506526 5.411238 6.186115 6.971235 7.045929 33 H 3.029894 3.510059 3.877446 3.859463 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048138 5.009179 5.062404 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272317 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075057 8.096465 9.378558 10.519681 10.509933 40 H 5.840170 6.067124 7.410106 8.421895 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960763 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986976 4.937441 0.000000 35 H 2.822265 7.099924 4.713159 3.478065 0.000000 36 H 7.829447 8.733379 8.487898 5.171035 5.219397 37 H 9.082574 8.327741 9.187010 5.558393 6.815493 38 H 10.966876 9.048686 10.807320 6.942561 8.936772 39 H 9.374147 7.326323 9.422424 4.961485 8.060639 40 H 7.073697 6.437730 7.516880 2.702936 5.604248 41 H 3.371253 5.057001 4.095720 3.176297 4.531472 42 H 3.392062 7.728160 4.621494 6.934235 6.071580 43 H 2.137780 7.850290 3.939587 6.552773 4.572899 44 H 2.797608 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055819 46 H 4.260038 7.310674 6.159212 2.615240 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764833 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242788 5.377131 42 H 11.087191 12.184126 13.834675 11.494204 9.442592 43 H 9.715102 11.114752 13.068664 11.478343 9.188129 44 H 5.965648 7.011458 8.965210 8.253510 6.074781 45 H 4.771473 5.428485 7.244058 6.627516 4.575448 46 H 5.813916 6.860718 8.424549 6.308424 3.967540 47 H 5.432664 7.011774 8.900370 7.515200 5.116867 48 H 6.732063 8.111576 9.907311 8.017843 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957390 4.510143 0.000000 45 H 4.539567 7.164287 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8575119392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8031046361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3094 1479. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 -0.000002996 -0.000001907 2 9 -0.000000550 -0.000001587 -0.000000898 3 9 0.000002047 0.000002618 0.000001332 4 8 0.000000607 0.000000710 0.000000476 5 7 -0.000001886 0.000000623 0.000000815 6 7 -0.000002428 0.000001518 0.000001395 7 7 -0.000002899 0.000002256 0.000001948 8 7 0.000000520 -0.000000905 -0.000000605 9 7 0.000000177 0.000001986 0.000001289 10 6 -0.000002675 0.000002210 0.000001812 11 6 -0.000002377 0.000001120 0.000001015 12 6 -0.000001416 -0.000000244 0.000000073 13 6 0.000000070 -0.000000245 -0.000000098 14 6 0.000000780 -0.000001283 -0.000000989 15 6 0.000002294 -0.000001229 -0.000001208 16 6 0.000000360 -0.000001555 -0.000001079 17 6 -0.000000290 -0.000002582 -0.000001497 18 6 0.000000002 -0.000001372 -0.000000913 19 6 0.000000070 0.000001429 0.000000859 20 6 0.000000021 -0.000000662 -0.000000485 21 6 -0.000000672 -0.000001074 -0.000000478 22 6 -0.000000802 -0.000000296 -0.000000082 23 6 0.000000178 0.000000689 0.000000412 24 6 0.000000827 0.000001111 0.000000536 25 6 0.000000757 0.000000451 0.000000132 26 6 0.000000528 0.000000154 -0.000000022 27 6 0.000001093 0.000001257 0.000000636 28 6 0.000001588 0.000001552 0.000000629 29 6 0.000001088 0.000000832 0.000000383 30 6 0.000000392 -0.000000221 -0.000000214 31 6 0.000000252 -0.000000587 -0.000000421 32 1 -0.000003008 0.000003049 0.000002491 33 1 -0.000002284 0.000000663 0.000000846 34 1 0.000000503 0.000000538 0.000000083 35 1 0.000000374 -0.000002000 -0.000001320 36 1 -0.000000738 -0.000003126 -0.000001887 37 1 -0.000001290 -0.000001885 -0.000000961 38 1 -0.000001231 -0.000000664 -0.000000200 39 1 0.000001393 0.000001953 0.000000984 40 1 0.000001346 0.000000708 0.000000237 41 1 0.000001459 0.000001834 0.000000907 42 1 0.000001369 0.000001120 0.000000457 43 1 0.000000161 -0.000000835 -0.000000563 44 1 -0.000001818 -0.000001034 -0.000000282 45 1 -0.000001709 -0.000000672 -0.000000126 46 1 0.000002710 -0.000000436 -0.000000746 47 1 0.000002736 -0.000001919 -0.000001699 48 1 0.000002594 -0.000000974 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003126 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000031 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -2.32D-11 DEPred=-8.38D-12 R= 2.77D+00 Trust test= 2.77D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.60890818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.061354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475794 0.054678 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095212 6 7 0 2.109124 10.876170 5.923581 7 7 0 2.699895 12.491246 4.453086 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263601 11.912353 10 6 0 3.051022 11.701022 5.500400 11 6 0 1.453066 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447590 16 6 0 -1.519711 7.874381 5.800286 17 6 0 -2.201391 7.296835 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735898 11.210894 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089882 6.417061 10.052482 22 6 0 0.857217 5.852479 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251696 5.350583 8.964499 25 6 0 1.295011 5.914477 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350980 9.800102 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926074 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024541 11.737369 5.970456 33 1 0 0.791185 12.502605 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125578 36 1 0 -2.739528 7.104582 8.979824 37 1 0 -0.985653 6.851663 10.484771 38 1 0 0.697441 5.832016 11.965095 39 1 0 3.163584 4.934094 8.548901 40 1 0 1.454379 5.936710 7.061480 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543989 10.955176 -0.885126 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273881 6.495024 3.601592 48 1 0 -1.346513 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414366 3.857457 5.491200 2.828174 0.000000 6 N 5.918657 5.158681 6.044102 3.047590 1.349150 7 N 7.604252 5.267287 5.338022 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918358 10.074943 10 C 7.199026 5.799416 5.912010 3.990904 2.080843 11 C 6.558814 3.964829 5.037615 3.754208 1.344717 12 C 4.052411 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744832 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250789 17 C 1.714922 6.302495 9.520254 4.940033 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184067 11.505281 12.133927 7.885543 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667911 10.762683 5.995800 6.960611 22 C 6.075046 9.888374 11.539439 6.874203 7.863135 23 C 6.759568 10.151874 11.111767 6.676145 7.916694 24 C 6.290302 9.249892 9.820765 5.529113 7.077614 25 C 4.973004 7.936142 8.906641 4.399952 6.066385 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602523 4.082106 1.346418 4.033787 4.571502 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627957 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994048 6.873611 6.522711 4.708324 3.122847 33 H 6.728624 3.344512 4.855345 4.247148 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214656 10.599991 6.001380 6.793490 37 H 4.426876 8.677926 11.294887 6.499525 7.203628 38 H 6.776609 10.749754 12.580009 7.892970 8.702677 39 H 7.115645 9.692808 9.657535 5.724745 7.417910 40 H 4.911215 7.321508 7.914554 3.567121 5.593942 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368713 2.559799 4.514153 5.767061 5.364677 44 H 4.108314 2.313098 6.128543 3.364951 2.072361 45 H 3.472941 3.844873 6.735548 2.717477 2.046572 46 H 4.221829 4.646544 5.538142 2.604293 5.144470 47 H 3.518551 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475038 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083012 11.161452 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849460 0.000000 11 C 2.203381 1.322076 5.622084 11.240224 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001863 2.305017 7.760174 7.317597 18 C 5.207981 7.321512 1.376173 6.856096 6.512294 19 C 8.153587 10.291418 6.471179 1.163359 9.006882 20 C 5.575668 7.805382 2.454857 5.389448 6.798396 21 C 6.462748 8.719622 3.724414 4.831541 7.648985 22 C 7.175657 9.430188 4.867731 3.509057 8.251528 23 C 7.107240 9.311206 5.075045 2.592278 8.082039 24 C 6.308694 8.458297 4.238823 3.509268 7.277841 25 C 5.492531 7.666680 2.858267 4.832168 6.595789 26 C 3.956537 4.229988 4.394267 11.252934 4.540617 27 C 4.285099 4.257642 5.156893 11.401963 4.591679 28 C 5.349018 4.780778 6.511809 12.710871 5.401299 29 C 6.049641 5.253078 7.185872 13.809298 6.093147 30 C 5.821935 5.226265 6.663021 13.695085 6.053952 31 C 4.845273 4.734392 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335899 9.550251 1.081672 33 H 3.230915 2.150446 6.104121 12.182888 3.146765 34 H 3.244093 4.993180 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861117 8.893527 3.349020 7.722134 8.170931 37 H 6.824863 9.042642 4.066020 5.637492 8.040832 38 H 7.996013 10.236476 5.828109 3.490161 9.043056 39 H 6.581220 8.608208 4.881061 3.490927 7.422758 40 H 5.110946 7.163586 2.511484 5.648211 6.181709 41 H 4.071562 4.329650 4.902119 10.586250 4.387284 42 H 6.986729 5.958519 8.262182 14.807142 6.900467 43 H 6.627066 5.915888 7.425731 14.613902 6.837936 44 H 3.262780 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579969 6.576259 47 H 6.617916 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732666 4.781258 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281985 8.883464 8.850535 8.888887 9.227828 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296079 6.323465 6.462052 6.129624 6.763635 22 C 9.167531 7.399500 7.522737 7.323846 7.871838 23 C 9.170481 7.597957 7.554992 7.514544 7.902722 24 C 8.299176 6.772817 6.532829 6.569519 6.830930 25 C 7.332752 5.582684 5.284208 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185643 4.691622 3.804264 4.784177 4.697605 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081207 5.685944 5.840075 4.953262 5.697627 37 H 8.535391 6.468703 6.753628 6.299214 7.052407 38 H 9.998897 8.254140 8.482641 8.257797 8.857621 39 H 8.556038 7.242469 6.880329 7.045017 7.164372 40 H 6.799367 5.117482 4.578743 4.582175 4.735842 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181691 2.753363 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875037 11.750646 8.692783 29 C 6.577139 8.977075 8.523888 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928161 7.032793 8.803410 7.107638 33 H 5.676759 7.563834 7.156547 11.194098 8.009232 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767014 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826087 44 H 3.359000 5.079779 4.953019 9.799768 6.063345 45 H 2.559325 3.872744 3.486411 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532623 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396808 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999528 8.949005 7.849214 6.649385 27 C 8.626741 9.520296 9.268237 8.057030 6.988827 28 C 10.013038 10.904587 10.627079 9.395073 8.353978 29 C 10.780089 11.772777 11.621965 10.443725 9.319232 30 C 10.267463 11.363525 11.376712 10.291144 9.073511 31 C 8.911925 10.034648 10.110673 9.076480 7.823897 32 H 7.867471 8.299734 8.023368 7.273122 6.785137 33 H 9.013158 9.971212 10.031255 9.140880 8.092040 34 H 5.029536 5.920316 5.767781 4.661053 3.470599 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951190 8.567423 7.305161 6.340688 42 H 11.858649 12.838871 12.658546 11.460490 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956582 44 H 7.008907 8.164287 8.484998 7.726830 6.498057 45 H 5.334536 6.432039 6.740162 6.042632 4.862024 46 H 6.414539 7.393460 7.255444 6.088997 4.861684 47 H 6.811014 7.960330 8.092217 7.109947 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506543 5.411265 6.186151 6.971270 7.045956 33 H 3.029882 3.510038 3.877428 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272327 9.073232 10.446630 11.099613 10.462026 38 H 9.975147 10.539342 11.924627 12.764104 12.310559 39 H 8.075049 8.096458 9.378551 10.519673 10.509926 40 H 5.840160 6.067113 7.410096 8.421886 8.264982 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207648 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829449 8.733364 8.487911 5.171036 5.219397 37 H 9.082583 8.327738 9.187031 5.558402 6.815496 38 H 10.966884 9.048674 10.807331 6.942569 8.936774 39 H 9.374140 7.326266 9.422386 4.961478 8.060637 40 H 7.073688 6.437679 7.516843 2.702923 5.604247 41 H 3.371253 5.057028 4.095696 3.176298 4.531469 42 H 3.392062 7.728199 4.621487 6.934235 6.071578 43 H 2.137780 7.850316 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055815 46 H 4.260038 7.310676 6.159199 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963953 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731763 9.991248 7.242781 5.377119 42 H 11.087191 12.184136 13.834684 11.494197 9.442582 43 H 9.715103 11.114762 13.068671 11.478336 9.188122 44 H 5.965659 7.011478 8.965223 8.253498 6.074768 45 H 4.771477 5.428503 7.244071 6.627503 4.575430 46 H 5.813912 6.860716 8.424548 6.308433 3.967550 47 H 5.432658 7.011766 8.900365 7.515211 5.116880 48 H 6.732060 8.111575 9.907312 8.017849 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523811 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911071 4.845061 48 H 3.563133 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574094287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030021495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1359 731. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000193 -0.000003034 -0.000001844 2 9 -0.000000491 -0.000001615 -0.000000949 3 9 0.000002148 0.000002610 0.000001271 4 8 0.000000655 0.000000778 0.000000287 5 7 -0.000002195 0.000000767 0.000000745 6 7 -0.000002079 0.000001332 0.000001309 7 7 -0.000002835 0.000002034 0.000001843 8 7 0.000000422 -0.000000891 -0.000000655 9 7 0.000000086 0.000002024 0.000001201 10 6 -0.000002735 0.000002436 0.000001967 11 6 -0.000002331 0.000001199 0.000001194 12 6 -0.000001464 -0.000000468 -0.000000026 13 6 0.000000163 -0.000000136 -0.000000146 14 6 0.000000758 -0.000001312 -0.000000946 15 6 0.000002295 -0.000001112 -0.000001086 16 6 0.000000322 -0.000001662 -0.000001132 17 6 -0.000000393 -0.000002514 -0.000001610 18 6 -0.000000000 -0.000001393 -0.000000799 19 6 0.000000271 0.000001349 0.000001022 20 6 0.000000037 -0.000000661 -0.000000397 21 6 -0.000000704 -0.000001014 -0.000000614 22 6 -0.000000654 -0.000000360 -0.000000113 23 6 -0.000000019 0.000000764 0.000000427 24 6 0.000000795 0.000001110 0.000000497 25 6 0.000000752 0.000000414 0.000000131 26 6 0.000000489 0.000000177 0.000000056 27 6 0.000001250 0.000001236 0.000000537 28 6 0.000001364 0.000001586 0.000000804 29 6 0.000001147 0.000000838 0.000000324 30 6 0.000000500 -0.000000252 -0.000000253 31 6 0.000000072 -0.000000510 -0.000000365 32 1 -0.000003016 0.000003058 0.000002458 33 1 -0.000002314 0.000000691 0.000000851 34 1 0.000000582 0.000000396 0.000000274 35 1 0.000000335 -0.000001983 -0.000001331 36 1 -0.000000661 -0.000003135 -0.000001874 37 1 -0.000001284 -0.000001856 -0.000000959 38 1 -0.000001212 -0.000000652 -0.000000191 39 1 0.000001389 0.000001928 0.000001006 40 1 0.000001329 0.000000710 0.000000213 41 1 0.000001450 0.000001833 0.000000920 42 1 0.000001353 0.000001118 0.000000492 43 1 0.000000140 -0.000000840 -0.000000553 44 1 -0.000001853 -0.000001015 -0.000000370 45 1 -0.000001709 -0.000000603 -0.000000065 46 1 0.000002716 -0.000000442 -0.000000755 47 1 0.000002723 -0.000001955 -0.000001716 48 1 0.000002599 -0.000000973 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000030 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 4.09D-12 DEPred=-5.06D-12 R=-8.09D-01 Trust test=-8.09D-01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.55787513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -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 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.153568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984564 6.706577 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082879 11.160503 5.095208 6 7 0 2.109131 10.876173 5.923562 7 7 0 2.699875 12.491265 4.453074 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263589 11.912351 10 6 0 3.051018 11.701034 5.500378 11 6 0 1.453044 12.115846 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296840 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015957 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251684 5.350559 8.964497 25 6 0 1.295000 5.914456 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024543 11.737382 5.970421 33 1 0 0.791152 12.502624 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104590 8.979829 37 1 0 -0.985638 6.851692 10.484774 38 1 0 0.697454 5.832040 11.965098 39 1 0 3.163565 4.934056 8.548898 40 1 0 1.454361 5.936677 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955183 -0.885119 43 1 0 -1.529215 11.547649 0.425440 44 1 0 -0.975087 11.056991 4.874439 45 1 0 -0.276058 10.079112 6.177955 46 1 0 -0.498531 6.482906 3.651314 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346507 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857452 5.491189 2.828180 0.000000 6 N 5.918663 5.158675 6.044071 3.047586 1.349151 7 N 7.604248 5.267274 5.338007 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619547 13.022889 8.918357 10.074957 10 C 7.199030 5.799406 5.911979 3.990907 2.080843 11 C 6.558805 3.964818 5.037616 3.754223 1.344717 12 C 4.052405 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505282 12.133924 7.885542 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667906 10.762676 5.995793 6.960608 22 C 6.075047 9.888371 11.539432 6.874198 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916706 24 C 6.290301 9.249896 9.820769 5.529118 7.077637 25 C 4.973003 7.936147 8.906646 4.399958 6.066408 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045399 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873600 6.522668 4.708324 3.122848 33 H 6.728609 3.344499 4.855366 4.247168 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793488 37 H 4.426877 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579999 7.892962 8.702670 39 H 7.115643 9.692815 9.657543 5.724754 7.417943 40 H 4.911213 7.321517 7.914565 3.567135 5.593976 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108301 2.313100 6.128542 3.364951 2.072361 45 H 3.472938 3.844878 6.735543 2.717476 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518558 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083032 11.161484 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849492 0.000000 11 C 2.203381 1.322076 5.622093 11.240245 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879927 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207994 7.321523 1.376173 6.856095 6.512309 19 C 8.153607 10.291448 6.471178 1.163359 9.006914 20 C 5.575685 7.805400 2.454857 5.389448 6.798418 21 C 6.462754 8.719627 3.724413 4.831542 7.648995 22 C 7.175666 9.430198 4.867730 3.509058 8.251542 23 C 7.107260 9.311233 5.075044 2.592278 8.082068 24 C 6.308725 8.458338 4.238823 3.509268 7.277884 25 C 5.492562 7.666718 2.858268 4.832168 6.595829 26 C 3.956522 4.229981 4.394268 11.252932 4.540603 27 C 4.285076 4.257634 5.156894 11.401960 4.591657 28 C 5.348991 4.780762 6.511810 12.710868 5.401270 29 C 6.049617 5.253057 7.185873 13.809296 6.093118 30 C 5.821916 5.226243 6.663021 13.695084 6.053928 31 C 4.845259 4.734377 5.331328 12.482712 5.328024 32 H 2.100639 2.150680 6.335917 9.550292 1.081672 33 H 3.230915 2.150446 6.104128 12.182906 3.146765 34 H 3.244097 4.993195 1.871397 8.084035 4.359060 35 H 5.084491 6.084801 3.317761 10.924846 6.118858 36 H 6.861127 8.893528 3.349020 7.722133 8.170940 37 H 6.824859 9.042632 4.066018 5.637493 8.040829 38 H 7.996016 10.236477 5.828107 3.490162 9.043062 39 H 6.581259 8.608263 4.881062 3.490926 7.422812 40 H 5.110987 7.163637 2.511486 5.648211 6.181760 41 H 4.071538 4.329649 4.902120 10.586247 4.387265 42 H 6.986703 5.958494 8.262183 14.807140 6.900435 43 H 6.627050 5.915864 7.425732 14.613902 6.837913 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591404 6.853684 2.959012 9.579963 6.576259 47 H 6.617915 7.836975 3.472762 10.541399 7.685211 48 H 6.028813 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732661 4.781255 3.914684 4.691806 18 C 6.620006 4.331805 4.226513 3.661932 4.345186 19 C 10.282005 8.883466 8.850534 8.888886 9.227825 20 C 7.321859 5.299507 5.225499 4.916064 5.463555 21 C 8.296076 6.323455 6.462046 6.129622 6.763636 22 C 9.167533 7.399492 7.522732 7.323844 7.871838 23 C 9.170499 7.597958 7.554991 7.514543 7.902718 24 C 8.299207 6.772826 6.532833 6.569519 6.830925 25 C 7.332781 5.582695 5.284214 5.209738 5.523336 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821453 34 H 4.365950 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081201 5.685938 5.840072 4.953262 5.697630 37 H 8.535374 6.468685 6.753616 6.299210 7.052410 38 H 9.998891 8.254128 8.482633 8.257794 8.857622 39 H 8.556082 7.242485 6.880338 7.045018 7.164365 40 H 6.799409 5.117501 4.578755 4.582177 4.735833 41 H 3.864722 3.802703 2.723000 3.875161 3.838159 42 H 5.317818 6.094001 5.431359 6.189485 6.109396 43 H 4.862890 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759475 7.928176 7.032813 8.803450 7.107665 33 H 5.676759 7.563824 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673169 3.408995 39 H 6.175227 5.882381 4.631246 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079768 4.953013 9.799768 6.063341 45 H 2.559328 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797672 4.168665 8.517683 5.050025 47 H 2.702897 4.532629 4.420900 9.432834 5.596718 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520289 9.268235 8.057034 6.988832 28 C 10.013032 10.904580 10.627077 9.395076 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073515 31 C 8.911919 10.034643 10.110672 9.076484 7.823902 32 H 7.867487 8.299756 8.023406 7.273172 6.785182 33 H 9.013150 9.971210 10.031269 9.140908 8.092066 34 H 5.029530 5.920310 5.767780 4.661057 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567421 7.305165 6.340693 42 H 11.858642 12.838865 12.658544 11.460494 10.359562 43 H 11.003385 12.152329 12.248317 11.207792 9.956586 44 H 7.008894 8.164277 8.484997 7.726836 6.498064 45 H 5.334525 6.432030 6.740162 6.042641 4.862034 46 H 6.414540 7.393458 7.255440 6.088990 4.861677 47 H 6.811018 7.960332 8.092214 7.109939 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411238 6.186114 6.971234 7.045928 33 H 3.029894 3.510059 3.877446 3.859463 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075058 8.096466 9.378559 10.519682 10.509934 40 H 5.840170 6.067125 7.410107 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937441 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733380 8.487897 5.171035 5.219397 37 H 9.082573 8.327741 9.187009 5.558393 6.815493 38 H 10.966876 9.048688 10.807320 6.942561 8.936772 39 H 9.374148 7.326328 9.422426 4.961486 8.060639 40 H 7.073697 6.437734 7.516882 2.702937 5.604249 41 H 3.371253 5.057002 4.095721 3.176298 4.531471 42 H 3.392062 7.728159 4.621494 6.934235 6.071580 43 H 2.137780 7.850289 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055820 46 H 4.260038 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530170 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242790 5.377132 42 H 11.087191 12.184125 13.834675 11.494205 9.442592 43 H 9.715102 11.114752 13.068663 11.478343 9.188130 44 H 5.965647 7.011456 8.965209 8.253510 6.074782 45 H 4.771472 5.428484 7.244058 6.627517 4.575449 46 H 5.813916 6.860718 8.424548 6.308423 3.967539 47 H 5.432664 7.011774 8.900370 7.515199 5.116866 48 H 6.732064 8.111576 9.907311 8.017842 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539567 7.164287 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092635 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574742632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030669598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3147 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3085 755. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 -0.000002994 -0.000001908 2 9 -0.000000530 -0.000001593 -0.000000911 3 9 0.000002070 0.000002614 0.000001316 4 8 0.000000609 0.000000717 0.000000459 5 7 -0.000001919 0.000000620 0.000000838 6 7 -0.000002410 0.000001530 0.000001334 7 7 -0.000002840 0.000002272 0.000001907 8 7 0.000000467 -0.000000883 -0.000000629 9 7 0.000000169 0.000001989 0.000001281 10 6 -0.000002705 0.000002196 0.000001875 11 6 -0.000002402 0.000001079 0.000001067 12 6 -0.000001398 -0.000000256 0.000000061 13 6 0.000000070 -0.000000210 -0.000000114 14 6 0.000000774 -0.000001280 -0.000000979 15 6 0.000002294 -0.000001214 -0.000001193 16 6 0.000000405 -0.000001594 -0.000001063 17 6 -0.000000311 -0.000002576 -0.000001498 18 6 0.000000028 -0.000001370 -0.000000942 19 6 0.000000029 0.000001458 0.000000821 20 6 0.000000027 -0.000000665 -0.000000473 21 6 -0.000000664 -0.000001076 -0.000000484 22 6 -0.000000729 -0.000000333 -0.000000098 23 6 0.000000159 0.000000696 0.000000414 24 6 0.000000818 0.000001109 0.000000590 25 6 0.000000770 0.000000441 0.000000146 26 6 0.000000521 0.000000155 -0.000000018 27 6 0.000001091 0.000001255 0.000000645 28 6 0.000001568 0.000001548 0.000000657 29 6 0.000001090 0.000000840 0.000000362 30 6 0.000000390 -0.000000222 -0.000000204 31 6 0.000000240 -0.000000591 -0.000000400 32 1 -0.000003001 0.000003058 0.000002485 33 1 -0.000002294 0.000000678 0.000000828 34 1 0.000000517 0.000000518 0.000000103 35 1 0.000000373 -0.000002002 -0.000001322 36 1 -0.000000738 -0.000003129 -0.000001873 37 1 -0.000001297 -0.000001881 -0.000000957 38 1 -0.000001230 -0.000000663 -0.000000208 39 1 0.000001384 0.000001958 0.000000990 40 1 0.000001345 0.000000711 0.000000234 41 1 0.000001459 0.000001835 0.000000905 42 1 0.000001368 0.000001121 0.000000455 43 1 0.000000159 -0.000000835 -0.000000563 44 1 -0.000001819 -0.000001035 -0.000000288 45 1 -0.000001707 -0.000000659 -0.000000133 46 1 0.000002708 -0.000000436 -0.000000749 47 1 0.000002734 -0.000001925 -0.000001702 48 1 0.000002594 -0.000000976 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000027 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 5.00D-12 DEPred=-5.15D-12 R=-9.71D-01 Trust test=-9.71D-01 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.32370666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.529978D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464216 9.475795 0.054679 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082884 11.160498 5.095212 6 7 0 2.109124 10.876170 5.923581 7 7 0 2.699894 12.491247 4.453086 8 7 0 -0.529462 7.361483 6.476717 9 7 0 3.814894 4.263600 11.912353 10 6 0 3.051021 11.701023 5.500400 11 6 0 1.453065 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447590 16 6 0 -1.519711 7.874380 5.800286 17 6 0 -2.201390 7.296835 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735897 11.210894 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089882 6.417062 10.052482 22 6 0 0.857218 5.852480 10.892012 23 6 0 2.034408 5.315563 10.349295 24 6 0 2.251695 5.350581 8.964498 25 6 0 1.295010 5.914475 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350981 9.800102 0.739058 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926075 0.851647 31 6 0 -0.893630 10.448152 2.145099 32 1 0 4.024541 11.737370 5.970455 33 1 0 0.791183 12.502606 3.462576 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125577 36 1 0 -2.739527 7.104583 8.979825 37 1 0 -0.985652 6.851666 10.484771 38 1 0 0.697442 5.832018 11.965095 39 1 0 3.163583 4.934091 8.548901 40 1 0 1.454378 5.936707 7.061480 41 1 0 1.972792 8.705781 2.481426 42 1 0 0.543989 10.955177 -0.885125 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975083 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273880 6.495024 3.601592 48 1 0 -1.346512 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414365 3.857457 5.491199 2.828174 0.000000 6 N 5.918657 5.158681 6.044101 3.047590 1.349150 7 N 7.604251 5.267287 5.338022 4.417402 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918359 10.074944 10 C 7.199026 5.799416 5.912009 3.990904 2.080843 11 C 6.558813 3.964829 5.037615 3.754209 1.344717 12 C 4.052410 3.005695 5.794461 2.422955 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831635 15 C 3.744832 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250789 17 C 1.714922 6.302495 9.520254 4.940033 5.875120 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078208 20 C 3.979944 7.583908 9.423987 4.683237 5.988813 21 C 4.700435 8.667910 10.762682 5.995799 6.960610 22 C 6.075046 9.888374 11.539439 6.874203 7.863134 23 C 6.759568 10.151874 11.111767 6.676145 7.916694 24 C 6.290302 9.249893 9.820766 5.529114 7.077615 25 C 4.973004 7.936143 8.906642 4.399953 6.066386 26 C 5.254860 2.375945 3.627894 2.357729 2.957916 27 C 6.423559 3.626400 2.351194 2.647352 3.572530 28 C 7.602522 4.082106 1.346418 4.033787 4.571502 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627956 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994048 6.873611 6.522710 4.708324 3.122847 33 H 6.728623 3.344511 4.855346 4.247149 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105286 36 H 2.451017 7.214656 10.599991 6.001379 6.793489 37 H 4.426876 8.677924 11.294886 6.499524 7.203626 38 H 6.776609 10.749753 12.580008 7.892970 8.702676 39 H 7.115645 9.692808 9.657536 5.724746 7.417912 40 H 4.911215 7.321509 7.914555 3.567122 5.593944 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008077 43 H 7.368713 2.559799 4.514153 5.767061 5.364676 44 H 4.108313 2.313098 6.128543 3.364951 2.072361 45 H 3.472940 3.844874 6.735547 2.717477 2.046572 46 H 4.221830 4.646544 5.538142 2.604293 5.144470 47 H 3.518551 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475039 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429574 6.390485 0.000000 9 N 9.083013 11.161454 7.616853 0.000000 10 C 1.321603 1.358164 5.710049 9.849462 0.000000 11 C 2.203381 1.322076 5.622084 11.240225 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968645 17 C 5.997135 8.001862 2.305017 7.760174 7.317597 18 C 5.207981 7.321512 1.376173 6.856096 6.512294 19 C 8.153588 10.291420 6.471179 1.163359 9.006884 20 C 5.575668 7.805383 2.454857 5.389448 6.798397 21 C 6.462747 8.719622 3.724414 4.831541 7.648985 22 C 7.175656 9.430188 4.867731 3.509057 8.251528 23 C 7.107241 9.311207 5.075045 2.592278 8.082040 24 C 6.308696 8.458299 4.238823 3.509268 7.277844 25 C 5.492533 7.666683 2.858267 4.832168 6.595792 26 C 3.956536 4.229987 4.394268 11.252934 4.540617 27 C 4.285098 4.257642 5.156893 11.401963 4.591678 28 C 5.349017 4.780778 6.511809 12.710871 5.401298 29 C 6.049641 5.253078 7.185872 13.809298 6.093146 30 C 5.821934 5.226264 6.663021 13.695086 6.053951 31 C 4.845272 4.734391 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335900 9.550253 1.081672 33 H 3.230915 2.150446 6.104121 12.182889 3.146765 34 H 3.244094 4.993181 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861117 8.893527 3.349020 7.722134 8.170931 37 H 6.824861 9.042640 4.066020 5.637492 8.040830 38 H 7.996012 10.236475 5.828109 3.490161 9.043054 39 H 6.581223 8.608212 4.881061 3.490927 7.422762 40 H 5.110949 7.163590 2.511485 5.648211 6.181713 41 H 4.071561 4.329650 4.902119 10.586250 4.387283 42 H 6.986728 5.958518 8.262182 14.807142 6.900466 43 H 6.627066 5.915887 7.425731 14.613903 6.837935 44 H 3.262781 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579968 6.576259 47 H 6.617916 7.836974 3.472764 10.541402 7.685211 48 H 6.028821 6.809968 4.157435 11.270753 6.880028 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544877 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732665 4.781257 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281986 8.883464 8.850535 8.888887 9.227828 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296078 6.323464 6.462052 6.129624 6.763635 22 C 9.167530 7.399499 7.522737 7.323846 7.871838 23 C 9.170482 7.597957 7.554992 7.514544 7.902721 24 C 8.299177 6.772818 6.532830 6.569519 6.830930 25 C 7.332753 5.582685 5.284209 5.209738 5.523341 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688096 28 C 4.185644 4.691622 3.804264 4.784177 4.697606 29 C 4.493847 5.048853 4.347037 5.135731 5.138073 30 C 4.199802 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365936 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081207 5.685943 5.840074 4.953262 5.697627 37 H 8.535389 6.468701 6.753626 6.299213 7.052408 38 H 9.998895 8.254139 8.482640 8.257796 8.857622 39 H 8.556041 7.242471 6.880330 7.045018 7.164371 40 H 6.799370 5.117483 4.578744 4.582176 4.735841 41 H 3.864713 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189483 6.109392 43 H 4.862904 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188322 46 H 5.988891 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750647 8.692783 29 C 6.577139 8.977075 8.523887 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759466 7.928160 7.032793 8.803412 7.107639 33 H 5.676759 7.563833 7.156547 11.194099 8.009232 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862352 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767014 4.026899 2.681409 4.593269 2.153017 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765872 8.639110 13.541961 9.826087 44 H 3.358999 5.079778 4.953019 9.799768 6.063345 45 H 2.559325 3.872743 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532624 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999528 8.949005 7.849215 6.649385 27 C 8.626741 9.520295 9.268237 8.057031 6.988828 28 C 10.013038 10.904586 10.627079 9.395073 8.353979 29 C 10.780089 11.772776 11.621965 10.443726 9.319233 30 C 10.267462 11.363525 11.376712 10.291144 9.073511 31 C 8.911925 10.034648 10.110673 9.076481 7.823898 32 H 7.867471 8.299734 8.023370 7.273125 6.785139 33 H 9.013156 9.971212 10.031256 9.140881 8.092041 34 H 5.029536 5.920315 5.767781 4.661054 3.470599 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173968 8.951190 8.567423 7.305162 6.340689 42 H 11.858648 12.838870 12.658546 11.460490 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956582 44 H 7.008905 8.164286 8.484998 7.726830 6.498058 45 H 5.334535 6.432038 6.740162 6.042633 4.862024 46 H 6.414540 7.393459 7.255444 6.088996 4.861683 47 H 6.811014 7.960330 8.092217 7.109947 5.798129 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506542 5.411264 6.186150 6.971269 7.045955 33 H 3.029882 3.510039 3.877429 3.859455 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272326 9.073231 10.446629 11.099612 10.462025 38 H 9.975147 10.539341 11.924627 12.764104 12.310558 39 H 8.075050 8.096459 9.378552 10.519674 10.509927 40 H 5.840161 6.067114 7.410097 8.421887 8.264983 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207649 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362691 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986969 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829448 8.733364 8.487910 5.171035 5.219397 37 H 9.082582 8.327736 9.187029 5.558402 6.815496 38 H 10.966883 9.048673 10.807329 6.942568 8.936774 39 H 9.374141 7.326270 9.422388 4.961479 8.060638 40 H 7.073689 6.437683 7.516846 2.702924 5.604247 41 H 3.371253 5.057027 4.095697 3.176298 4.531469 42 H 3.392062 7.728198 4.621487 6.934235 6.071578 43 H 2.137780 7.850315 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055816 46 H 4.260038 7.310676 6.159200 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757396 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731762 9.991247 7.242782 5.377121 42 H 11.087190 12.184135 13.834683 11.494198 9.442583 43 H 9.715103 11.114761 13.068671 11.478337 9.188123 44 H 5.965658 7.011476 8.965222 8.253499 6.074769 45 H 4.771476 5.428501 7.244070 6.627504 4.575432 46 H 5.813913 6.860716 8.424548 6.308432 3.967549 47 H 5.432658 7.011767 8.900366 7.515210 5.116879 48 H 6.732060 8.111575 9.907312 8.017848 5.634454 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523812 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925604 6.014276 4.911071 4.845061 48 H 3.563134 5.188301 4.585999 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574121565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030048766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3094 1479. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000188 -0.000003034 -0.000001847 2 9 -0.000000489 -0.000001614 -0.000000951 3 9 0.000002151 0.000002609 0.000001269 4 8 0.000000647 0.000000775 0.000000287 5 7 -0.000002169 0.000000762 0.000000759 6 7 -0.000002099 0.000001348 0.000001290 7 7 -0.000002815 0.000002052 0.000001838 8 7 0.000000418 -0.000000880 -0.000000677 9 7 0.000000135 0.000001995 0.000001244 10 6 -0.000002737 0.000002413 0.000001983 11 6 -0.000002367 0.000001179 0.000001195 12 6 -0.000001453 -0.000000455 -0.000000021 13 6 0.000000166 -0.000000133 -0.000000148 14 6 0.000000753 -0.000001316 -0.000000942 15 6 0.000002296 -0.000001107 -0.000001085 16 6 0.000000329 -0.000001660 -0.000001133 17 6 -0.000000416 -0.000002507 -0.000001604 18 6 -0.000000004 -0.000001392 -0.000000804 19 6 0.000000033 0.000001490 0.000000810 20 6 0.000000039 -0.000000663 -0.000000397 21 6 -0.000000700 -0.000001022 -0.000000557 22 6 -0.000000517 -0.000000427 -0.000000158 23 6 0.000000071 0.000000712 0.000000505 24 6 0.000000786 0.000001100 0.000000653 25 6 0.000000803 0.000000389 0.000000126 26 6 0.000000491 0.000000175 0.000000052 27 6 0.000001243 0.000001238 0.000000540 28 6 0.000001364 0.000001583 0.000000811 29 6 0.000001145 0.000000840 0.000000320 30 6 0.000000497 -0.000000251 -0.000000249 31 6 0.000000074 -0.000000516 -0.000000363 32 1 -0.000003015 0.000003060 0.000002456 33 1 -0.000002312 0.000000694 0.000000846 34 1 0.000000585 0.000000396 0.000000271 35 1 0.000000336 -0.000001985 -0.000001332 36 1 -0.000000660 -0.000003138 -0.000001869 37 1 -0.000001297 -0.000001849 -0.000000964 38 1 -0.000001229 -0.000000642 -0.000000218 39 1 0.000001361 0.000001944 0.000000995 40 1 0.000001321 0.000000717 0.000000199 41 1 0.000001450 0.000001834 0.000000918 42 1 0.000001354 0.000001118 0.000000491 43 1 0.000000141 -0.000000840 -0.000000554 44 1 -0.000001852 -0.000001019 -0.000000367 45 1 -0.000001710 -0.000000598 -0.000000068 46 1 0.000002716 -0.000000443 -0.000000756 47 1 0.000002724 -0.000001955 -0.000001716 48 1 0.000002599 -0.000000974 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000028 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -4.09D-12 DEPred=-4.53D-12 R= 9.03D-01 Trust test= 9.03D-01 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.36080084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 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0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.519712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984564 6.706578 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082879 11.160503 5.095208 6 7 0 2.109130 10.876173 5.923562 7 7 0 2.699875 12.491265 4.453075 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814890 4.263588 11.912350 10 6 0 3.051018 11.701035 5.500378 11 6 0 1.453044 12.115846 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296840 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034405 5.315556 10.349294 24 6 0 2.251684 5.350559 8.964497 25 6 0 1.295000 5.914456 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737383 5.970422 33 1 0 0.791152 12.502624 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104591 8.979829 37 1 0 -0.985638 6.851692 10.484775 38 1 0 0.697454 5.832040 11.965098 39 1 0 3.163565 4.934055 8.548898 40 1 0 1.454361 5.936677 7.061478 41 1 0 1.972800 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529215 11.547649 0.425440 44 1 0 -0.975088 11.056992 4.874439 45 1 0 -0.276058 10.079112 6.177955 46 1 0 -0.498530 6.482906 3.651314 47 1 0 -2.273876 6.495020 3.601592 48 1 0 -1.346507 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857452 5.491190 2.828180 0.000000 6 N 5.918662 5.158675 6.044072 3.047586 1.349151 7 N 7.604248 5.267274 5.338008 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619546 13.022888 8.918357 10.074957 10 C 7.199029 5.799406 5.911979 3.990907 2.080843 11 C 6.558805 3.964818 5.037616 3.754223 1.344717 12 C 4.052404 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802890 5.648843 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505282 12.133924 7.885541 9.078220 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667906 10.762676 5.995793 6.960608 22 C 6.075047 9.888371 11.539432 6.874198 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916706 24 C 6.290301 9.249897 9.820769 5.529118 7.077638 25 C 4.973003 7.936147 8.906646 4.399958 6.066408 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602523 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045399 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994055 6.873600 6.522669 4.708324 3.122848 33 H 6.728609 3.344499 4.855366 4.247168 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793488 37 H 4.426878 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579999 7.892962 8.702670 39 H 7.115643 9.692815 9.657543 5.724754 7.417943 40 H 4.911213 7.321517 7.914565 3.567136 5.593977 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368712 2.559799 4.514153 5.767060 5.364667 44 H 4.108301 2.313100 6.128543 3.364951 2.072361 45 H 3.472938 3.844878 6.735543 2.717476 2.046572 46 H 4.221834 4.646542 5.538149 2.604292 5.144472 47 H 3.518558 4.379206 6.626857 3.933374 5.938470 48 H 4.646111 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083032 11.161484 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849492 0.000000 11 C 2.203381 1.322076 5.622093 11.240245 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879926 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207994 7.321523 1.376173 6.856095 6.512309 19 C 8.153607 10.291448 6.471178 1.163359 9.006914 20 C 5.575685 7.805400 2.454857 5.389448 6.798418 21 C 6.462754 8.719627 3.724413 4.831541 7.648994 22 C 7.175665 9.430198 4.867730 3.509057 8.251542 23 C 7.107260 9.311233 5.075044 2.592278 8.082068 24 C 6.308725 8.458338 4.238823 3.509268 7.277884 25 C 5.492562 7.666718 2.858268 4.832167 6.595829 26 C 3.956522 4.229981 4.394268 11.252932 4.540604 27 C 4.285076 4.257635 5.156894 11.401960 4.591657 28 C 5.348992 4.780762 6.511810 12.710868 5.401270 29 C 6.049617 5.253057 7.185873 13.809295 6.093118 30 C 5.821916 5.226244 6.663021 13.695084 6.053929 31 C 4.845259 4.734377 5.331328 12.482712 5.328024 32 H 2.100639 2.150680 6.335917 9.550292 1.081672 33 H 3.230915 2.150446 6.104128 12.182906 3.146765 34 H 3.244097 4.993195 1.871397 8.084035 4.359060 35 H 5.084491 6.084801 3.317761 10.924845 6.118858 36 H 6.861126 8.893528 3.349020 7.722133 8.170940 37 H 6.824859 9.042632 4.066018 5.637493 8.040828 38 H 7.996015 10.236477 5.828107 3.490162 9.043062 39 H 6.581260 8.608263 4.881062 3.490926 7.422813 40 H 5.110988 7.163637 2.511486 5.648211 6.181761 41 H 4.071538 4.329649 4.902120 10.586247 4.387265 42 H 6.986703 5.958495 8.262183 14.807139 6.900435 43 H 6.627050 5.915864 7.425732 14.613901 6.837913 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591404 6.853684 2.959011 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620006 4.331805 4.226513 3.661932 4.345186 19 C 10.282005 8.883466 8.850534 8.888886 9.227824 20 C 7.321859 5.299508 5.225499 4.916064 5.463555 21 C 8.296076 6.323455 6.462046 6.129622 6.763636 22 C 9.167533 7.399492 7.522732 7.323844 7.871838 23 C 9.170499 7.597958 7.554991 7.514543 7.902718 24 C 8.299207 6.772827 6.532834 6.569519 6.830925 25 C 7.332781 5.582695 5.284214 5.209738 5.523336 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821453 34 H 4.365950 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081201 5.685937 5.840072 4.953262 5.697631 37 H 8.535374 6.468685 6.753616 6.299210 7.052410 38 H 9.998890 8.254128 8.482633 8.257794 8.857622 39 H 8.556082 7.242485 6.880338 7.045018 7.164364 40 H 6.799410 5.117501 4.578755 4.582177 4.735833 41 H 3.864722 3.802703 2.723000 3.875160 3.838159 42 H 5.317818 6.094001 5.431359 6.189485 6.109396 43 H 4.862890 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500742 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759475 7.928175 7.032813 8.803450 7.107665 33 H 5.676759 7.563824 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079767 4.953013 9.799767 6.063341 45 H 2.559328 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797672 4.168665 8.517683 5.050024 47 H 2.702897 4.532629 4.420900 9.432833 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849219 6.649390 27 C 8.626735 9.520289 9.268235 8.057034 6.988832 28 C 10.013032 10.904580 10.627077 9.395076 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291148 9.073515 31 C 8.911920 10.034643 10.110672 9.076485 7.823902 32 H 7.867487 8.299756 8.023405 7.273172 6.785182 33 H 9.013150 9.971210 10.031269 9.140908 8.092066 34 H 5.029530 5.920310 5.767780 4.661057 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084695 41 H 8.173962 8.951183 8.567421 7.305165 6.340693 42 H 11.858642 12.838865 12.658544 11.460494 10.359562 43 H 11.003386 12.152329 12.248317 11.207793 9.956586 44 H 7.008894 8.164277 8.484997 7.726836 6.498064 45 H 5.334525 6.432030 6.740162 6.042641 4.862034 46 H 6.414540 7.393458 7.255440 6.088990 4.861676 47 H 6.811018 7.960332 8.092213 7.109939 5.798122 48 H 7.817978 8.910325 8.888739 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506526 5.411238 6.186115 6.971235 7.045928 33 H 3.029894 3.510059 3.877446 3.859463 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075058 8.096466 9.378560 10.519682 10.509934 40 H 5.840171 6.067125 7.410107 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937441 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733379 8.487897 5.171035 5.219397 37 H 9.082573 8.327741 9.187009 5.558393 6.815493 38 H 10.966876 9.048687 10.807320 6.942561 8.936772 39 H 9.374148 7.326328 9.422427 4.961486 8.060639 40 H 7.073697 6.437734 7.516882 2.702937 5.604249 41 H 3.371253 5.057002 4.095721 3.176298 4.531471 42 H 3.392062 7.728160 4.621494 6.934235 6.071580 43 H 2.137780 7.850289 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683800 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055820 46 H 4.260039 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304237 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242790 5.377133 42 H 11.087191 12.184125 13.834675 11.494205 9.442593 43 H 9.715101 11.114752 13.068663 11.478344 9.188130 44 H 5.965647 7.011456 8.965209 8.253511 6.074782 45 H 4.771472 5.428484 7.244058 6.627517 4.575449 46 H 5.813916 6.860718 8.424548 6.308423 3.967539 47 H 5.432664 7.011774 8.900370 7.515199 5.116866 48 H 6.732064 8.111576 9.907311 8.017842 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539567 7.164288 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092635 4.758718 4.400694 47 H 4.916960 6.925608 6.014277 4.911067 4.845064 48 H 3.563138 5.188306 4.586000 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574850023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030776997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2950 2744. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000240 -0.000002994 -0.000001908 2 9 -0.000000527 -0.000001595 -0.000000911 3 9 0.000002072 0.000002613 0.000001314 4 8 0.000000608 0.000000720 0.000000453 5 7 -0.000001921 0.000000631 0.000000827 6 7 -0.000002398 0.000001527 0.000001335 7 7 -0.000002848 0.000002266 0.000001893 8 7 0.000000465 -0.000000886 -0.000000618 9 7 0.000000161 0.000001993 0.000001273 10 6 -0.000002705 0.000002195 0.000001890 11 6 -0.000002403 0.000001086 0.000001074 12 6 -0.000001403 -0.000000267 0.000000057 13 6 0.000000080 -0.000000208 -0.000000115 14 6 0.000000770 -0.000001282 -0.000000977 15 6 0.000002295 -0.000001209 -0.000001188 16 6 0.000000402 -0.000001598 -0.000001061 17 6 -0.000000309 -0.000002574 -0.000001505 18 6 0.000000035 -0.000001373 -0.000000941 19 6 0.000000101 0.000001416 0.000000884 20 6 0.000000022 -0.000000661 -0.000000473 21 6 -0.000000681 -0.000001066 -0.000000496 22 6 -0.000000773 -0.000000312 -0.000000086 23 6 0.000000151 0.000000699 0.000000417 24 6 0.000000816 0.000001116 0.000000529 25 6 0.000000763 0.000000443 0.000000130 26 6 0.000000516 0.000000157 -0.000000015 27 6 0.000001099 0.000001255 0.000000638 28 6 0.000001560 0.000001549 0.000000664 29 6 0.000001091 0.000000840 0.000000360 30 6 0.000000396 -0.000000224 -0.000000207 31 6 0.000000232 -0.000000586 -0.000000396 32 1 -0.000002999 0.000003059 0.000002484 33 1 -0.000002291 0.000000676 0.000000832 34 1 0.000000521 0.000000513 0.000000110 35 1 0.000000370 -0.000002000 -0.000001323 36 1 -0.000000732 -0.000003129 -0.000001873 37 1 -0.000001293 -0.000001882 -0.000000961 38 1 -0.000001231 -0.000000664 -0.000000198 39 1 0.000001393 0.000001954 0.000000988 40 1 0.000001343 0.000000712 0.000000240 41 1 0.000001458 0.000001835 0.000000906 42 1 0.000001368 0.000001120 0.000000457 43 1 0.000000158 -0.000000835 -0.000000563 44 1 -0.000001823 -0.000001034 -0.000000293 45 1 -0.000001708 -0.000000656 -0.000000130 46 1 0.000002708 -0.000000436 -0.000000749 47 1 0.000002733 -0.000001927 -0.000001703 48 1 0.000002594 -0.000000976 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000026 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -1.27D-11 DEPred=-4.52D-12 R= 2.82D+00 Trust test= 2.82D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.21732950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 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0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.211784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706575 2 9 0 -2.013902 10.796824 2.824171 3 9 0 2.464216 9.475795 0.054679 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082884 11.160498 5.095211 6 7 0 2.109124 10.876171 5.923581 7 7 0 2.699893 12.491247 4.453086 8 7 0 -0.529462 7.361483 6.476717 9 7 0 3.814894 4.263600 11.912352 10 6 0 3.051021 11.701023 5.500399 11 6 0 1.453064 12.115832 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205085 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099893 3.447590 16 6 0 -1.519711 7.874380 5.800286 17 6 0 -2.201390 7.296836 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735897 11.210894 20 6 0 0.111701 6.450423 8.664227 21 6 0 -0.089881 6.417063 10.052483 22 6 0 0.857218 5.852480 10.892012 23 6 0 2.034408 5.315563 10.349295 24 6 0 2.251694 5.350580 8.964498 25 6 0 1.295010 5.914474 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033706 28 6 0 1.350981 9.800102 0.739058 29 6 0 0.394712 10.599312 0.128558 30 6 0 -0.748831 10.926074 0.851647 31 6 0 -0.893630 10.448151 2.145099 32 1 0 4.024541 11.737370 5.970454 33 1 0 0.791182 12.502606 3.462576 34 1 0 0.849607 7.941603 5.352550 35 1 0 -2.242406 8.956948 4.125577 36 1 0 -2.739527 7.104584 8.979825 37 1 0 -0.985651 6.851667 10.484771 38 1 0 0.697442 5.832019 11.965095 39 1 0 3.163582 4.934090 8.548901 40 1 0 1.454377 5.936706 7.061480 41 1 0 1.972793 8.705782 2.481426 42 1 0 0.543989 10.955177 -0.885125 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975083 11.056998 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498534 6.482909 3.651312 47 1 0 -2.273880 6.495024 3.601592 48 1 0 -1.346512 7.412871 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414365 3.857456 5.491199 2.828174 0.000000 6 N 5.918657 5.158681 6.044100 3.047590 1.349150 7 N 7.604251 5.267286 5.338022 4.417402 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918358 10.074944 10 C 7.199026 5.799416 5.912009 3.990904 2.080843 11 C 6.558812 3.964828 5.037615 3.754209 1.344717 12 C 4.052409 3.005695 5.794461 2.422955 1.442461 13 C 4.016650 2.878458 4.879975 1.405081 2.474907 14 C 2.854010 2.985707 5.900314 2.441686 3.831635 15 C 3.744833 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250789 17 C 1.714922 6.302495 9.520254 4.940033 5.875120 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184067 11.505281 12.133927 7.885543 9.078208 20 C 3.979944 7.583908 9.423987 4.683237 5.988813 21 C 4.700435 8.667910 10.762682 5.995799 6.960610 22 C 6.075046 9.888374 11.539438 6.874203 7.863134 23 C 6.759568 10.151874 11.111767 6.676145 7.916695 24 C 6.290302 9.249893 9.820766 5.529114 7.077616 25 C 4.973004 7.936143 8.906642 4.399953 6.066387 26 C 5.254860 2.375945 3.627894 2.357729 2.957916 27 C 6.423559 3.626400 2.351194 2.647352 3.572530 28 C 7.602522 4.082106 1.346418 4.033787 4.571502 29 C 7.848566 3.620325 2.355970 4.946637 5.045409 30 C 6.926738 2.346904 3.614158 4.797022 4.627956 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994048 6.873610 6.522709 4.708324 3.122847 33 H 6.728622 3.344511 4.855346 4.247150 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244494 3.361237 4.105286 36 H 2.451017 7.214656 10.599991 6.001379 6.793489 37 H 4.426876 8.677924 11.294886 6.499524 7.203625 38 H 6.776609 10.749753 12.580008 7.892969 8.702675 39 H 7.115644 9.692809 9.657536 5.724746 7.417914 40 H 4.911215 7.321510 7.914555 3.567123 5.593946 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008077 43 H 7.368713 2.559799 4.514153 5.767061 5.364676 44 H 4.108312 2.313099 6.128543 3.364951 2.072361 45 H 3.472940 3.844874 6.735547 2.717477 2.046572 46 H 4.221830 4.646544 5.538142 2.604293 5.144470 47 H 3.518552 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475039 4.927580 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429574 6.390485 0.000000 9 N 9.083013 11.161455 7.616853 0.000000 10 C 1.321603 1.358164 5.710049 9.849463 0.000000 11 C 2.203381 1.322076 5.622084 11.240225 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466849 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704538 6.833470 3.156240 10.327119 6.707392 16 C 4.711093 6.398084 1.304307 8.879927 5.968645 17 C 5.997135 8.001862 2.305017 7.760174 7.317597 18 C 5.207981 7.321513 1.376173 6.856096 6.512294 19 C 8.153588 10.291421 6.471179 1.163359 9.006885 20 C 5.575669 7.805383 2.454857 5.389448 6.798398 21 C 6.462747 8.719622 3.724414 4.831541 7.648985 22 C 7.175656 9.430188 4.867731 3.509057 8.251528 23 C 7.107242 9.311208 5.075045 2.592278 8.082041 24 C 6.308697 8.458301 4.238823 3.509268 7.277845 25 C 5.492534 7.666684 2.858267 4.832168 6.595793 26 C 3.956536 4.229987 4.394268 11.252934 4.540617 27 C 4.285098 4.257642 5.156893 11.401963 4.591677 28 C 5.349017 4.780777 6.511810 12.710871 5.401297 29 C 6.049640 5.253077 7.185872 13.809298 6.093145 30 C 5.821934 5.226264 6.663021 13.695085 6.053951 31 C 4.845272 4.734391 5.331328 12.482713 5.328039 32 H 2.100639 2.150681 6.335900 9.550254 1.081672 33 H 3.230915 2.150446 6.104121 12.182889 3.146765 34 H 3.244094 4.993181 1.871395 8.084037 4.359051 35 H 5.084491 6.084805 3.317761 10.924846 6.118860 36 H 6.861117 8.893526 3.349020 7.722134 8.170931 37 H 6.824861 9.042640 4.066020 5.637492 8.040830 38 H 7.996012 10.236475 5.828109 3.490161 9.043054 39 H 6.581224 8.608214 4.881061 3.490927 7.422764 40 H 5.110951 7.163592 2.511485 5.648211 6.181715 41 H 4.071560 4.329650 4.902119 10.586250 4.387283 42 H 6.986728 5.958517 8.262182 14.807142 6.900465 43 H 6.627065 5.915886 7.425731 14.613902 6.837935 44 H 3.262781 3.967374 4.052495 10.891575 4.125059 45 H 2.527671 4.201174 2.745722 9.134520 3.762865 46 H 5.591407 6.853679 2.959014 9.579968 6.576259 47 H 6.617916 7.836974 3.472764 10.541402 7.685211 48 H 6.028820 6.809968 4.157435 11.270753 6.880028 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544877 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505720 1.501887 2.481021 17 C 7.162902 4.732665 4.781257 3.914684 4.691803 18 C 6.620001 4.331807 4.226514 3.661933 4.345186 19 C 10.281986 8.883464 8.850535 8.888887 9.227828 20 C 7.321849 5.299508 5.225500 4.916065 5.463556 21 C 8.296078 6.323463 6.462051 6.129624 6.763635 22 C 9.167530 7.399499 7.522737 7.323846 7.871838 23 C 9.170483 7.597957 7.554992 7.514544 7.902721 24 C 8.299179 6.772818 6.532830 6.569519 6.830930 25 C 7.332755 5.582686 5.284209 5.209738 5.523341 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688096 28 C 4.185644 4.691622 3.804264 4.784177 4.697606 29 C 4.493847 5.048853 4.347037 5.135731 5.138073 30 C 4.199802 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596032 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365936 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685943 5.840074 4.953262 5.697627 37 H 8.535388 6.468700 6.753626 6.299213 7.052408 38 H 9.998895 8.254139 8.482640 8.257796 8.857622 39 H 8.556043 7.242471 6.880330 7.045018 7.164371 40 H 6.799372 5.117484 4.578745 4.582176 4.735841 41 H 3.864713 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189483 6.109392 43 H 4.862904 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810899 4.225620 45 H 3.309840 1.091112 2.181690 2.753364 4.188322 46 H 5.988891 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971896 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875036 11.750646 8.692783 29 C 6.577139 8.977075 8.523887 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406287 7.713077 32 H 6.759466 7.928161 7.032794 8.803413 7.107640 33 H 5.676759 7.563833 7.156547 11.194099 8.009232 34 H 2.412188 4.131126 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824475 2.746874 2.727981 4.584390 2.163228 38 H 6.862352 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409772 40 H 3.767014 4.026899 2.681409 4.593269 2.153017 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510145 8.765872 8.639110 13.541961 9.826087 44 H 3.358999 5.079777 4.953019 9.799768 6.063345 45 H 2.559325 3.872743 3.486410 8.044742 4.415803 46 H 2.756281 4.797670 4.168665 8.517688 5.050026 47 H 2.702897 4.532624 4.420899 9.432837 5.596719 48 H 3.435155 5.726816 5.396808 10.189071 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967890 8.999528 8.949005 7.849215 6.649385 27 C 8.626741 9.520295 9.268237 8.057031 6.988828 28 C 10.013038 10.904586 10.627079 9.395073 8.353979 29 C 10.780089 11.772776 11.621965 10.443726 9.319233 30 C 10.267462 11.363524 11.376712 10.291144 9.073511 31 C 8.911925 10.034648 10.110673 9.076481 7.823898 32 H 7.867471 8.299735 8.023371 7.273127 6.785141 33 H 9.013156 9.971212 10.031256 9.140882 8.092042 34 H 5.029535 5.920315 5.767781 4.661054 3.470600 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173968 8.951190 8.567423 7.305162 6.340689 42 H 11.858648 12.838870 12.658546 11.460491 10.359558 43 H 11.003391 12.152334 12.248318 11.207789 9.956583 44 H 7.008905 8.164285 8.484998 7.726831 6.498058 45 H 5.334535 6.432038 6.740162 6.042633 4.862025 46 H 6.414539 7.393459 7.255444 6.088996 4.861683 47 H 6.811014 7.960330 8.092216 7.109946 5.798129 48 H 7.817978 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506542 5.411264 6.186149 6.971268 7.045954 33 H 3.029883 3.510040 3.877429 3.859455 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272326 9.073231 10.446629 11.099612 10.462025 38 H 9.975146 10.539341 11.924626 12.764103 12.310558 39 H 8.075051 8.096459 9.378553 10.519675 10.509928 40 H 5.840161 6.067115 7.410097 8.421888 8.264983 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685455 4.785990 5.491125 5.257613 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207649 3.966906 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362691 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986969 4.937425 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829448 8.733364 8.487909 5.171035 5.219397 37 H 9.082582 8.327736 9.187028 5.558401 6.815496 38 H 10.966883 9.048673 10.807329 6.942568 8.936774 39 H 9.374141 7.326272 9.422390 4.961480 8.060638 40 H 7.073689 6.437685 7.516847 2.702925 5.604247 41 H 3.371253 5.057027 4.095698 3.176298 4.531469 42 H 3.392062 7.728197 4.621487 6.934235 6.071578 43 H 2.137780 7.850315 3.939594 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055816 46 H 4.260038 7.310676 6.159200 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757396 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731762 9.991247 7.242782 5.377121 42 H 11.087190 12.184134 13.834683 11.494199 9.442584 43 H 9.715103 11.114760 13.068670 11.478337 9.188123 44 H 5.965657 7.011475 8.965221 8.253499 6.074770 45 H 4.771476 5.428500 7.244069 6.627505 4.575432 46 H 5.813913 6.860716 8.424548 6.308432 3.967549 47 H 5.432659 7.011767 8.900366 7.515209 5.116878 48 H 6.732061 8.111575 9.907311 8.017848 5.634454 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523812 6.455021 6.092634 4.758721 4.400693 47 H 4.916955 6.925604 6.014276 4.911071 4.845061 48 H 3.563134 5.188301 4.585999 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574216413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030143607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000009 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 397. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2255 856. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000196 -0.000003034 -0.000001846 2 9 -0.000000491 -0.000001614 -0.000000951 3 9 0.000002148 0.000002609 0.000001270 4 8 0.000000647 0.000000774 0.000000286 5 7 -0.000002174 0.000000761 0.000000756 6 7 -0.000002094 0.000001347 0.000001297 7 7 -0.000002822 0.000002053 0.000001841 8 7 0.000000416 -0.000000890 -0.000000650 9 7 0.000000087 0.000002023 0.000001203 10 6 -0.000002738 0.000002412 0.000001978 11 6 -0.000002354 0.000001183 0.000001191 12 6 -0.000001456 -0.000000455 -0.000000018 13 6 0.000000171 -0.000000134 -0.000000145 14 6 0.000000752 -0.000001317 -0.000000948 15 6 0.000002297 -0.000001107 -0.000001086 16 6 0.000000332 -0.000001656 -0.000001134 17 6 -0.000000398 -0.000002513 -0.000001601 18 6 0.000000006 -0.000001393 -0.000000809 19 6 0.000000267 0.000001351 0.000001015 20 6 0.000000036 -0.000000664 -0.000000390 21 6 -0.000000708 -0.000001011 -0.000000615 22 6 -0.000000652 -0.000000364 -0.000000112 23 6 -0.000000016 0.000000762 0.000000431 24 6 0.000000798 0.000001111 0.000000498 25 6 0.000000752 0.000000414 0.000000129 26 6 0.000000489 0.000000175 0.000000053 27 6 0.000001244 0.000001238 0.000000538 28 6 0.000001367 0.000001583 0.000000808 29 6 0.000001143 0.000000840 0.000000322 30 6 0.000000498 -0.000000251 -0.000000251 31 6 0.000000075 -0.000000515 -0.000000365 32 1 -0.000003016 0.000003060 0.000002456 33 1 -0.000002313 0.000000692 0.000000845 34 1 0.000000582 0.000000397 0.000000269 35 1 0.000000335 -0.000001984 -0.000001332 36 1 -0.000000659 -0.000003137 -0.000001874 37 1 -0.000001284 -0.000001858 -0.000000960 38 1 -0.000001213 -0.000000654 -0.000000190 39 1 0.000001390 0.000001929 0.000001006 40 1 0.000001329 0.000000713 0.000000213 41 1 0.000001450 0.000001833 0.000000919 42 1 0.000001354 0.000001117 0.000000491 43 1 0.000000141 -0.000000840 -0.000000554 44 1 -0.000001852 -0.000001018 -0.000000367 45 1 -0.000001710 -0.000000598 -0.000000067 46 1 0.000002717 -0.000000443 -0.000000755 47 1 0.000002723 -0.000001955 -0.000001716 48 1 0.000002599 -0.000000974 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000027 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 1.36D-11 DEPred=-4.21D-12 R=-3.24D+00 Trust test=-3.24D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.23809302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 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 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.120060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995382 7.984564 6.706578 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082879 11.160503 5.095208 6 7 0 2.109130 10.876173 5.923563 7 7 0 2.699875 12.491265 4.453075 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814890 4.263588 11.912351 10 6 0 3.051017 11.701035 5.500378 11 6 0 1.453044 12.115846 4.224253 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296840 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034405 5.315556 10.349294 24 6 0 2.251684 5.350559 8.964497 25 6 0 1.295000 5.914456 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394720 10.599315 0.128563 30 6 0 -0.748825 10.926073 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737383 5.970422 33 1 0 0.791152 12.502623 3.462586 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104591 8.979829 37 1 0 -0.985638 6.851692 10.484775 38 1 0 0.697454 5.832040 11.965098 39 1 0 3.163565 4.934055 8.548897 40 1 0 1.454361 5.936677 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529215 11.547649 0.425440 44 1 0 -0.975088 11.056992 4.874439 45 1 0 -0.276058 10.079112 6.177955 46 1 0 -0.498530 6.482906 3.651314 47 1 0 -2.273876 6.495020 3.601592 48 1 0 -1.346507 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414362 3.857452 5.491190 2.828180 0.000000 6 N 5.918662 5.158675 6.044072 3.047586 1.349151 7 N 7.604247 5.267274 5.338008 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619547 13.022889 8.918357 10.074957 10 C 7.199029 5.799406 5.911980 3.990907 2.080843 11 C 6.558805 3.964818 5.037616 3.754223 1.344717 12 C 4.052404 3.005696 5.794458 2.422956 1.442461 13 C 4.016648 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802890 5.648843 2.946972 5.025208 16 C 1.735255 4.200257 7.172742 2.922365 4.250791 17 C 1.714922 6.302493 9.520255 4.940031 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505282 12.133924 7.885542 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667906 10.762676 5.995793 6.960608 22 C 6.075047 9.888371 11.539432 6.874198 7.863135 23 C 6.759568 10.151874 11.111765 6.676144 7.916706 24 C 6.290301 9.249897 9.820769 5.529118 7.077638 25 C 4.973003 7.936147 8.906646 4.399958 6.066409 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572524 28 C 7.602523 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045399 30 C 6.926737 2.346904 3.614158 4.797021 4.627947 31 C 5.594077 1.355625 4.073139 3.684588 3.621762 32 H 7.994055 6.873600 6.522670 4.708325 3.122848 33 H 6.728609 3.344499 4.855366 4.247168 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214653 10.599992 6.001378 6.793488 37 H 4.426877 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579999 7.892962 8.702670 39 H 7.115643 9.692815 9.657543 5.724755 7.417943 40 H 4.911213 7.321517 7.914565 3.567136 5.593977 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368712 2.559799 4.514153 5.767060 5.364667 44 H 4.108300 2.313100 6.128543 3.364951 2.072361 45 H 3.472938 3.844878 6.735543 2.717476 2.046572 46 H 4.221834 4.646542 5.538149 2.604292 5.144472 47 H 3.518558 4.379206 6.626857 3.933374 5.938470 48 H 4.646111 3.475036 4.927586 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083033 11.161484 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849493 0.000000 11 C 2.203381 1.322076 5.622093 11.240245 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879927 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317606 18 C 5.207994 7.321523 1.376173 6.856095 6.512309 19 C 8.153608 10.291448 6.471178 1.163359 9.006914 20 C 5.575685 7.805400 2.454857 5.389448 6.798418 21 C 6.462754 8.719627 3.724413 4.831542 7.648994 22 C 7.175665 9.430198 4.867730 3.509058 8.251542 23 C 7.107261 9.311233 5.075044 2.592278 8.082069 24 C 6.308725 8.458338 4.238823 3.509268 7.277884 25 C 5.492562 7.666718 2.858268 4.832168 6.595829 26 C 3.956522 4.229981 4.394268 11.252933 4.540604 27 C 4.285076 4.257635 5.156894 11.401961 4.591658 28 C 5.348992 4.780763 6.511810 12.710868 5.401271 29 C 6.049617 5.253057 7.185873 13.809296 6.093119 30 C 5.821916 5.226244 6.663021 13.695084 6.053929 31 C 4.845259 4.734377 5.331328 12.482712 5.328024 32 H 2.100639 2.150680 6.335917 9.550292 1.081672 33 H 3.230915 2.150446 6.104128 12.182906 3.146765 34 H 3.244098 4.993195 1.871397 8.084035 4.359060 35 H 5.084491 6.084801 3.317761 10.924846 6.118858 36 H 6.861126 8.893527 3.349020 7.722133 8.170940 37 H 6.824858 9.042632 4.066018 5.637493 8.040828 38 H 7.996016 10.236477 5.828107 3.490162 9.043062 39 H 6.581260 8.608263 4.881062 3.490926 7.422813 40 H 5.110988 7.163637 2.511486 5.648211 6.181761 41 H 4.071538 4.329649 4.902120 10.586247 4.387266 42 H 6.986703 5.958495 8.262183 14.807140 6.900436 43 H 6.627050 5.915864 7.425732 14.613902 6.837913 44 H 3.262783 3.967371 4.052492 10.891576 4.125059 45 H 2.527676 4.201175 2.745725 9.134521 3.762868 46 H 5.591404 6.853684 2.959011 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162899 4.732660 4.781255 3.914684 4.691806 18 C 6.620006 4.331805 4.226513 3.661932 4.345186 19 C 10.282005 8.883466 8.850534 8.888886 9.227825 20 C 7.321859 5.299508 5.225499 4.916064 5.463555 21 C 8.296076 6.323455 6.462046 6.129622 6.763635 22 C 9.167533 7.399492 7.522732 7.323844 7.871838 23 C 9.170499 7.597958 7.554992 7.514543 7.902718 24 C 8.299207 6.772827 6.532834 6.569519 6.830924 25 C 7.332781 5.582695 5.284214 5.209738 5.523336 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697610 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821452 34 H 4.365950 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170135 1.093037 2.158187 36 H 8.081201 5.685937 5.840072 4.953262 5.697631 37 H 8.535374 6.468685 6.753616 6.299210 7.052410 38 H 9.998891 8.254128 8.482633 8.257794 8.857622 39 H 8.556082 7.242486 6.880338 7.045018 7.164364 40 H 6.799409 5.117501 4.578755 4.582177 4.735833 41 H 3.864722 3.802703 2.723000 3.875160 3.838159 42 H 5.317818 6.094001 5.431359 6.189485 6.109396 43 H 4.862890 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988898 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759475 7.928175 7.032812 8.803450 7.107665 33 H 5.676758 7.563824 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631246 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510145 8.765871 8.639109 13.541961 9.826087 44 H 3.358994 5.079767 4.953013 9.799768 6.063341 45 H 2.559328 3.872740 3.486409 8.044742 4.415802 46 H 2.756281 4.797672 4.168665 8.517683 5.050024 47 H 2.702897 4.532629 4.420900 9.432833 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849219 6.649390 27 C 8.626735 9.520289 9.268235 8.057034 6.988832 28 C 10.013032 10.904580 10.627078 9.395077 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291148 9.073515 31 C 8.911920 10.034643 10.110672 9.076485 7.823902 32 H 7.867487 8.299756 8.023406 7.273172 6.785182 33 H 9.013150 9.971210 10.031269 9.140908 8.092066 34 H 5.029530 5.920310 5.767780 4.661057 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567421 7.305165 6.340694 42 H 11.858642 12.838865 12.658544 11.460494 10.359562 43 H 11.003386 12.152329 12.248317 11.207793 9.956586 44 H 7.008894 8.164277 8.484997 7.726836 6.498064 45 H 5.334525 6.432030 6.740162 6.042641 4.862034 46 H 6.414539 7.393458 7.255440 6.088989 4.861676 47 H 6.811018 7.960332 8.092213 7.109939 5.798122 48 H 7.817978 8.910325 8.888739 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506526 5.411239 6.186115 6.971235 7.045928 33 H 3.029894 3.510059 3.877445 3.859462 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271798 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924618 12.764095 12.310551 39 H 8.075058 8.096467 9.378560 10.519682 10.509934 40 H 5.840171 6.067125 7.410107 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739668 3.977913 4.908331 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748934 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937441 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733379 8.487897 5.171034 5.219397 37 H 9.082573 8.327741 9.187009 5.558393 6.815493 38 H 10.966876 9.048687 10.807320 6.942561 8.936772 39 H 9.374148 7.326328 9.422427 4.961486 8.060639 40 H 7.073697 6.437735 7.516882 2.702937 5.604249 41 H 3.371253 5.057003 4.095720 3.176298 4.531471 42 H 3.392062 7.728160 4.621494 6.934235 6.071579 43 H 2.137780 7.850290 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683800 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055820 46 H 4.260039 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242790 5.377133 42 H 11.087190 12.184125 13.834675 11.494206 9.442593 43 H 9.715101 11.114752 13.068664 11.478344 9.188130 44 H 5.965646 7.011456 8.965209 8.253511 6.074782 45 H 4.771471 5.428484 7.244058 6.627517 4.575449 46 H 5.813916 6.860718 8.424548 6.308423 3.967539 47 H 5.432664 7.011774 8.900370 7.515199 5.116865 48 H 6.732064 8.111576 9.907311 8.017842 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957391 4.510144 0.000000 45 H 4.539567 7.164288 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092635 4.758718 4.400694 47 H 4.916960 6.925608 6.014277 4.911067 4.845064 48 H 3.563138 5.188306 4.586000 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574658090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030585065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000009 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2565 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2498 512. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000220 -0.000003004 -0.000001907 2 9 -0.000000525 -0.000001594 -0.000000909 3 9 0.000002070 0.000002611 0.000001315 4 8 0.000000616 0.000000726 0.000000442 5 7 -0.000001942 0.000000706 0.000000739 6 7 -0.000002320 0.000001504 0.000001405 7 7 -0.000002946 0.000002251 0.000001838 8 7 0.000000491 -0.000000890 -0.000000622 9 7 0.000000186 0.000001978 0.000001296 10 6 -0.000002716 0.000002163 0.000001936 11 6 -0.000002357 0.000001114 0.000001064 12 6 -0.000001420 -0.000000296 0.000000055 13 6 0.000000088 -0.000000213 -0.000000108 14 6 0.000000771 -0.000001284 -0.000000977 15 6 0.000002296 -0.000001206 -0.000001185 16 6 0.000000357 -0.000001576 -0.000001083 17 6 -0.000000317 -0.000002569 -0.000001520 18 6 0.000000011 -0.000001376 -0.000000908 19 6 -0.000000069 0.000001518 0.000000732 20 6 0.000000027 -0.000000661 -0.000000475 21 6 -0.000000655 -0.000001084 -0.000000467 22 6 -0.000000653 -0.000000371 -0.000000124 23 6 0.000000176 0.000000685 0.000000455 24 6 0.000000812 0.000001108 0.000000658 25 6 0.000000797 0.000000425 0.000000151 26 6 0.000000515 0.000000162 -0.000000010 27 6 0.000001115 0.000001253 0.000000623 28 6 0.000001545 0.000001555 0.000000666 29 6 0.000001099 0.000000833 0.000000364 30 6 0.000000408 -0.000000224 -0.000000218 31 6 0.000000218 -0.000000579 -0.000000394 32 1 -0.000002994 0.000003063 0.000002489 33 1 -0.000002272 0.000000657 0.000000854 34 1 0.000000518 0.000000510 0.000000119 35 1 0.000000370 -0.000001999 -0.000001322 36 1 -0.000000731 -0.000003132 -0.000001872 37 1 -0.000001309 -0.000001882 -0.000000959 38 1 -0.000001240 -0.000000665 -0.000000226 39 1 0.000001376 0.000001972 0.000000988 40 1 0.000001345 0.000000720 0.000000224 41 1 0.000001456 0.000001834 0.000000908 42 1 0.000001365 0.000001119 0.000000462 43 1 0.000000157 -0.000000834 -0.000000561 44 1 -0.000001826 -0.000001029 -0.000000297 45 1 -0.000001708 -0.000000657 -0.000000119 46 1 0.000002709 -0.000000437 -0.000000749 47 1 0.000002732 -0.000001928 -0.000001703 48 1 0.000002594 -0.000000975 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000033 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 5.96D-11 DEPred=-4.12D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.27643119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.887542D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796827 2.824171 3 9 0 2.464212 9.475790 0.054676 4 8 0 1.049263 8.394193 4.507853 5 7 0 1.082886 11.160498 5.095212 6 7 0 2.109124 10.876172 5.923585 7 7 0 2.699899 12.491243 4.453086 8 7 0 -0.529462 7.361485 6.476718 9 7 0 3.814895 4.263602 11.912353 10 6 0 3.051022 11.701022 5.500403 11 6 0 1.453069 12.115828 4.224251 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083992 9.167702 4.205084 14 6 0 -1.387621 8.322163 4.372803 15 6 0 -1.376698 7.099894 3.447590 16 6 0 -1.519711 7.874382 5.800287 17 6 0 -2.201391 7.296834 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735898 11.210894 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089885 6.417056 10.052482 22 6 0 0.857215 5.852474 10.892011 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251699 5.350589 8.964499 25 6 0 1.295014 5.914482 8.134174 26 6 0 0.063129 9.644428 2.769077 27 6 0 1.203938 9.323244 2.033704 28 6 0 1.350978 9.800099 0.739056 29 6 0 0.394709 10.599310 0.128557 30 6 0 -0.748832 10.926074 0.851646 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024541 11.737369 5.970460 33 1 0 0.791190 12.502601 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104581 8.979824 37 1 0 -0.985658 6.851654 10.484770 38 1 0 0.697436 5.832007 11.965094 39 1 0 3.163589 4.934104 8.548902 40 1 0 1.454384 5.936719 7.061482 41 1 0 1.972790 8.705779 2.481424 42 1 0 0.543986 10.955174 -0.885127 43 1 0 -1.529221 11.547652 0.425439 44 1 0 -0.975081 11.057001 4.874436 45 1 0 -0.276062 10.079115 6.177953 46 1 0 -0.498535 6.482910 3.651312 47 1 0 -2.273881 6.495025 3.601593 48 1 0 -1.346514 7.412872 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241511 4.796115 0.000000 5 N 5.414367 3.857457 5.491202 2.828173 0.000000 6 N 5.918657 5.158682 6.044108 3.047592 1.349151 7 N 7.604253 5.267288 5.338025 4.417399 2.190419 8 N 2.553787 5.229362 7.394254 2.726772 4.352094 9 N 9.344814 12.619546 13.022894 8.918359 10.074943 10 C 7.199027 5.799417 5.912017 3.990904 2.080843 11 C 6.558815 3.964830 5.037615 3.754205 1.344717 12 C 4.052412 3.005694 5.794462 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744831 3.802892 5.648835 2.946974 5.025208 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302496 9.520254 4.940033 5.875122 18 C 2.541726 6.310524 8.754308 4.025745 5.293922 19 C 8.184067 11.505281 12.133928 7.885543 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667913 10.762685 5.995802 6.960615 22 C 6.075046 9.888376 11.539441 6.874205 7.863138 23 C 6.759568 10.151874 11.111768 6.676145 7.916694 24 C 6.290302 9.249891 9.820764 5.529112 7.077610 25 C 4.973004 7.936141 8.906639 4.399950 6.066381 26 C 5.254860 2.375945 3.627894 2.357730 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572532 28 C 7.602522 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045412 30 C 6.926738 2.346904 3.614158 4.797022 4.627958 31 C 5.594080 1.355625 4.073139 3.684588 3.621770 32 H 7.994048 6.873612 6.522719 4.708325 3.122847 33 H 6.728627 3.344512 4.855341 4.247144 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237579 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793492 37 H 4.426876 8.677929 11.294891 6.499528 7.203635 38 H 6.776609 10.749756 12.580012 7.892973 8.702682 39 H 7.115645 9.692806 9.657532 5.724742 7.417903 40 H 4.911216 7.321506 7.914550 3.567117 5.593934 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008080 43 H 7.368714 2.559799 4.514153 5.767061 5.364678 44 H 4.108316 2.313098 6.128544 3.364951 2.072362 45 H 3.472942 3.844873 6.735548 2.717477 2.046571 46 H 4.221829 4.646545 5.538140 2.604293 5.144470 47 H 3.518549 4.379209 6.626848 3.933374 5.938469 48 H 4.646106 3.475039 4.927577 3.338098 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429572 6.390483 0.000000 9 N 9.083011 11.161450 7.616853 0.000000 10 C 1.321603 1.358164 5.710047 9.849458 0.000000 11 C 2.203381 1.322076 5.622083 11.240222 2.086644 12 C 2.430592 3.595027 3.343742 9.959105 3.466848 13 C 3.268313 4.342520 2.936185 9.932447 4.233660 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704539 6.833469 3.156240 10.327120 6.707393 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001863 2.305017 7.760174 7.317597 18 C 5.207980 7.321512 1.376174 6.856096 6.512293 19 C 8.153586 10.291416 6.471179 1.163359 9.006880 20 C 5.575667 7.805381 2.454857 5.389448 6.798395 21 C 6.462751 8.719626 3.724415 4.831541 7.648988 22 C 7.175659 9.430191 4.867731 3.509057 8.251530 23 C 7.107239 9.311204 5.075045 2.592278 8.082037 24 C 6.308689 8.458290 4.238822 3.509268 7.277835 25 C 5.492526 7.666674 2.858267 4.832168 6.595783 26 C 3.956540 4.229988 4.394268 11.252934 4.540620 27 C 4.285104 4.257644 5.156893 11.401964 4.591683 28 C 5.349024 4.780781 6.511809 12.710872 5.401304 29 C 6.049646 5.253081 7.185871 13.809298 6.093152 30 C 5.821938 5.226267 6.663021 13.695086 6.053956 31 C 4.845275 4.734393 5.331328 12.482713 5.328042 32 H 2.100639 2.150681 6.335898 9.550248 1.081672 33 H 3.230915 2.150446 6.104120 12.182886 3.146765 34 H 3.244094 4.993178 1.871395 8.084037 4.359049 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861117 8.893529 3.349020 7.722134 8.170931 37 H 6.824869 9.042649 4.066021 5.637492 8.040838 38 H 7.996018 10.236481 5.828109 3.490161 9.043060 39 H 6.581213 8.608198 4.881061 3.490927 7.422749 40 H 5.110938 7.163576 2.511484 5.648211 6.181699 41 H 4.071567 4.329651 4.902118 10.586251 4.387288 42 H 6.986734 5.958522 8.262182 14.807143 6.900472 43 H 6.627069 5.915890 7.425732 14.613903 6.837939 44 H 3.262780 3.967375 4.052495 10.891576 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762864 46 H 5.591409 6.853677 2.959015 9.579969 6.576259 47 H 6.617916 7.836973 3.472764 10.541403 7.685212 48 H 6.028823 6.809968 4.157435 11.270754 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324812 1.554218 0.000000 14 C 4.741675 2.544877 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162904 4.732667 4.781258 3.914684 4.691802 18 C 6.620001 4.331808 4.226515 3.661933 4.345186 19 C 10.281983 8.883464 8.850535 8.888887 9.227829 20 C 7.321849 5.299509 5.225501 4.916065 5.463557 21 C 8.296083 6.323468 6.462054 6.129625 6.763635 22 C 9.167534 7.399503 7.522739 7.323847 7.871838 23 C 9.170480 7.597958 7.554993 7.514544 7.902722 24 C 8.299170 6.772815 6.532828 6.569519 6.830931 25 C 7.332746 5.582682 5.284207 5.209737 5.523343 26 C 3.187050 2.502835 1.520207 2.534757 3.001355 27 C 3.557962 3.558818 2.529397 3.631766 3.688094 28 C 4.185643 4.691623 3.804264 4.784176 4.697604 29 C 4.493848 5.048854 4.347037 5.135731 5.138071 30 C 4.199803 4.366738 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596032 7.552776 33 H 1.080664 2.847510 3.526871 4.801229 5.821444 34 H 4.365932 2.663780 1.921353 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685946 5.840075 4.953261 5.697626 37 H 8.535398 6.468709 6.753631 6.299215 7.052407 38 H 9.998902 8.254145 8.482644 8.257798 8.857621 39 H 8.556030 7.242465 6.880327 7.045017 7.164373 40 H 6.799358 5.117476 4.578740 4.582175 4.735843 41 H 3.864711 3.802707 2.723001 3.875157 3.838152 42 H 5.317828 6.094004 5.431359 6.189482 6.109390 43 H 4.862906 5.049458 4.694525 5.099561 5.379518 44 H 2.727594 1.090503 2.193518 2.810900 4.225621 45 H 3.309840 1.091113 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172246 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692784 29 C 6.577139 8.977075 8.523888 12.808933 9.494790 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514052 6.830261 6.574604 11.406288 7.713078 32 H 6.759465 7.928160 7.032791 8.803408 7.107636 33 H 5.676759 7.563836 7.156548 11.194097 8.009232 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541962 9.826088 44 H 3.359000 5.079780 4.953021 9.799769 6.063346 45 H 2.559325 3.872745 3.486411 8.044743 4.415804 46 H 2.756281 4.797669 4.168665 8.517689 5.050026 47 H 2.702896 4.532622 4.420898 9.432837 5.596718 48 H 3.435155 5.726815 5.396808 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967893 8.999530 8.949006 7.849213 6.649383 27 C 8.626744 9.520298 9.268238 8.057029 6.988825 28 C 10.013040 10.904589 10.627080 9.395071 8.353977 29 C 10.780091 11.772779 11.621965 10.443724 9.319231 30 C 10.267465 11.363527 11.376713 10.291143 9.073509 31 C 8.911928 10.034650 10.110673 9.076479 7.823896 32 H 7.867473 8.299736 8.023366 7.273115 6.785130 33 H 9.013162 9.971216 10.031254 9.140875 8.092035 34 H 5.029538 5.920317 5.767782 4.661052 3.470597 35 H 6.797985 8.064120 8.383644 7.524491 6.151324 36 H 2.940051 4.261549 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951192 8.567424 7.305160 6.340686 42 H 11.858651 12.838873 12.658546 11.460489 10.359556 43 H 11.003393 12.152336 12.248318 11.207788 9.956581 44 H 7.008910 8.164290 8.484999 7.726828 6.498055 45 H 5.334540 6.432042 6.740162 6.042630 4.862021 46 H 6.414539 7.393459 7.255445 6.088998 4.861685 47 H 6.811012 7.960329 8.092217 7.109949 5.798131 48 H 7.817978 8.910326 8.888744 7.764266 6.488124 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506546 5.411271 6.186158 6.971276 7.045960 33 H 3.029878 3.510034 3.877424 3.859451 3.416729 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272331 9.073236 10.446633 11.099617 10.462030 38 H 9.975150 10.539345 11.924631 12.764107 12.310562 39 H 8.075047 8.096455 9.378549 10.519671 10.509924 40 H 5.840156 6.067109 7.410092 8.421883 8.264979 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960763 4.031274 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330015 3.685453 4.785988 5.491123 5.257612 47 H 4.009169 4.748929 5.679546 6.002375 5.433432 48 H 2.665079 3.207647 3.966904 4.283434 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362695 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986968 4.937420 0.000000 35 H 2.822265 7.099926 4.713165 3.478063 0.000000 36 H 7.829449 8.733363 8.487914 5.171036 5.219397 37 H 9.082587 8.327743 9.187039 5.558405 6.815498 38 H 10.966887 9.048677 10.807336 6.942571 8.936775 39 H 9.374138 7.326256 9.422377 4.961476 8.060637 40 H 7.073685 6.437669 7.516834 2.702919 5.604246 41 H 3.371253 5.057034 4.095691 3.176298 4.531468 42 H 3.392062 7.728206 4.621484 6.934235 6.071577 43 H 2.137780 7.850320 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683811 3.641946 2.564588 45 H 4.096522 4.613897 3.792836 2.552914 3.055815 46 H 4.260038 7.310677 6.159196 2.615241 3.063802 47 H 4.433247 8.530171 6.745736 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731767 9.991251 7.242778 5.377115 42 H 11.087191 12.184139 13.834687 11.494195 9.442579 43 H 9.715103 11.114765 13.068674 11.478334 9.188119 44 H 5.965661 7.011484 8.965228 8.253494 6.074764 45 H 4.771479 5.428509 7.244076 6.627499 4.575425 46 H 5.813911 6.860715 8.424547 6.308435 3.967553 47 H 5.432656 7.011763 8.900363 7.515213 5.116883 48 H 6.732059 8.111574 9.907311 8.017850 5.634456 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067819 1.773145 0.000000 46 H 3.523810 6.455019 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911072 4.845060 48 H 3.563132 5.188299 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573424883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029352143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000014 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2428 95. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000220 -0.000003028 -0.000001863 2 9 -0.000000462 -0.000001625 -0.000000967 3 9 0.000002174 0.000002606 0.000001249 4 8 0.000000630 0.000000787 0.000000259 5 7 -0.000002171 0.000000752 0.000000780 6 7 -0.000002106 0.000001381 0.000001191 7 7 -0.000002750 0.000002095 0.000001758 8 7 0.000000342 -0.000000865 -0.000000652 9 7 0.000000091 0.000002019 0.000001205 10 6 -0.000002768 0.000002360 0.000002098 11 6 -0.000002426 0.000001121 0.000001276 12 6 -0.000001434 -0.000000464 -0.000000027 13 6 0.000000199 -0.000000086 -0.000000170 14 6 0.000000733 -0.000001323 -0.000000928 15 6 0.000002303 -0.000001085 -0.000001065 16 6 0.000000390 -0.000001704 -0.000001103 17 6 -0.000000422 -0.000002506 -0.000001602 18 6 0.000000066 -0.000001394 -0.000000874 19 6 0.000000228 0.000001380 0.000000978 20 6 0.000000037 -0.000000666 -0.000000373 21 6 -0.000000726 -0.000001000 -0.000000625 22 6 -0.000000581 -0.000000399 -0.000000126 23 6 -0.000000011 0.000000754 0.000000470 24 6 0.000000781 0.000001117 0.000000524 25 6 0.000000772 0.000000399 0.000000118 26 6 0.000000472 0.000000184 0.000000055 27 6 0.000001233 0.000001240 0.000000554 28 6 0.000001357 0.000001568 0.000000850 29 6 0.000001138 0.000000856 0.000000293 30 6 0.000000495 -0.000000252 -0.000000238 31 6 0.000000072 -0.000000530 -0.000000323 32 1 -0.000002994 0.000003077 0.000002451 33 1 -0.000002318 0.000000705 0.000000827 34 1 0.000000606 0.000000371 0.000000298 35 1 0.000000333 -0.000001986 -0.000001336 36 1 -0.000000656 -0.000003145 -0.000001849 37 1 -0.000001294 -0.000001852 -0.000000964 38 1 -0.000001223 -0.000000651 -0.000000194 39 1 0.000001383 0.000001936 0.000001005 40 1 0.000001320 0.000000721 0.000000217 41 1 0.000001448 0.000001835 0.000000915 42 1 0.000001354 0.000001119 0.000000486 43 1 0.000000137 -0.000000839 -0.000000556 44 1 -0.000001853 -0.000001021 -0.000000380 45 1 -0.000001709 -0.000000576 -0.000000081 46 1 0.000002710 -0.000000443 -0.000000760 47 1 0.000002720 -0.000001965 -0.000001721 48 1 0.000002599 -0.000000978 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000030 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -5.55D-11 DEPred=-7.89D-12 R= 7.03D+00 Trust test= 7.03D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.41956805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 -0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A59 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10987 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D11 3.13983 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.345019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706577 2 9 0 -2.013901 10.796821 2.824169 3 9 0 2.464224 9.475801 0.054686 4 8 0 1.049264 8.394191 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109129 10.876172 5.923567 7 7 0 2.699881 12.491259 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263592 11.912351 10 6 0 3.051020 11.701031 5.500383 11 6 0 1.453051 12.115841 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376695 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296838 8.062146 18 6 0 -0.888186 7.035689 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664228 21 6 0 -0.089878 6.417068 10.052484 22 6 0 0.857221 5.852484 10.892013 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251688 5.350568 8.964498 25 6 0 1.295004 5.914464 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323247 2.033710 28 6 0 1.350987 9.800105 0.739062 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024543 11.737379 5.970430 33 1 0 0.791162 12.502618 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956946 4.125578 36 1 0 -2.739526 7.104587 8.979828 37 1 0 -0.985645 6.851679 10.484773 38 1 0 0.697448 5.832029 11.965097 39 1 0 3.163573 4.934071 8.548899 40 1 0 1.454368 5.936691 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425439 44 1 0 -0.975086 11.056994 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498532 6.482908 3.651313 47 1 0 -2.273878 6.495022 3.601592 48 1 0 -1.346510 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414364 3.857453 5.491193 2.828178 0.000000 6 N 5.918663 5.158677 6.044080 3.047588 1.349151 7 N 7.604250 5.267277 5.338011 4.417409 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074953 10 C 7.199030 5.799409 5.911988 3.990906 2.080843 11 C 6.558809 3.964821 5.037615 3.754219 1.344717 12 C 4.052408 3.005695 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744834 3.802890 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302494 9.520255 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667908 10.762679 5.995796 6.960611 22 C 6.075047 9.888373 11.539434 6.874200 7.863137 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249895 9.820767 5.529116 7.077629 25 C 4.973003 7.936145 8.906643 4.399956 6.066400 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572526 28 C 7.602523 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594078 1.355625 4.073139 3.684588 3.621764 32 H 7.994055 6.873603 6.522681 4.708324 3.122848 33 H 6.728615 3.344502 4.855360 4.247162 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001379 6.793490 37 H 4.426877 8.677921 11.294881 6.499519 7.203621 38 H 6.776610 10.749750 12.580003 7.892965 8.702675 39 H 7.115644 9.692812 9.657539 5.724750 7.417931 40 H 4.911214 7.321513 7.914560 3.567129 5.593963 41 H 6.561618 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108306 2.313099 6.128543 3.364951 2.072361 45 H 3.472940 3.844877 6.735544 2.717477 2.046572 46 H 4.221832 4.646542 5.538146 2.604293 5.144471 47 H 3.518555 4.379206 6.626855 3.933374 5.938470 48 H 4.646109 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083027 11.161475 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849483 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268308 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711098 6.398087 1.304306 8.879927 5.968650 17 C 5.997144 8.001866 2.305017 7.760174 7.317605 18 C 5.207991 7.321521 1.376173 6.856095 6.512305 19 C 8.153602 10.291440 6.471179 1.163359 9.006905 20 C 5.575681 7.805395 2.454857 5.389448 6.798412 21 C 6.462754 8.719628 3.724413 4.831542 7.648995 22 C 7.175665 9.430198 4.867730 3.509057 8.251540 23 C 7.107255 9.311226 5.075044 2.592278 8.082060 24 C 6.308714 8.458325 4.238823 3.509268 7.277870 25 C 5.492552 7.666706 2.858268 4.832167 6.595816 26 C 3.956526 4.229982 4.394268 11.252932 4.540607 27 C 4.285083 4.257636 5.156893 11.401961 4.591663 28 C 5.348999 4.780766 6.511810 12.710868 5.401278 29 C 6.049624 5.253062 7.185872 13.809296 6.093126 30 C 5.821921 5.226249 6.663021 13.695084 6.053935 31 C 4.845263 4.734381 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550281 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861126 8.893529 3.349020 7.722133 8.170939 37 H 6.824864 9.042639 4.066019 5.637492 8.040834 38 H 7.996018 10.236480 5.828108 3.490162 9.043064 39 H 6.581245 8.608244 4.881062 3.490926 7.422793 40 H 5.110972 7.163619 2.511485 5.648211 6.181742 41 H 4.071545 4.329649 4.902119 10.586248 4.387271 42 H 6.986710 5.958501 8.262183 14.807140 6.900444 43 H 6.627054 5.915870 7.425732 14.613902 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134521 3.762867 46 H 5.591405 6.853682 2.959013 9.579965 6.576259 47 H 6.617915 7.836974 3.472763 10.541400 7.685211 48 H 6.028816 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732663 4.781256 3.914684 4.691805 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225499 4.916064 5.463556 21 C 8.296079 6.323459 6.462048 6.129623 6.763635 22 C 9.167534 7.399496 7.522734 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299196 6.772823 6.532831 6.569519 6.830927 25 C 7.332771 5.582691 5.284211 5.209738 5.523338 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081205 5.685941 5.840073 4.953262 5.697629 37 H 8.535383 6.468693 6.753621 6.299212 7.052409 38 H 9.998895 8.254134 8.482636 8.257795 8.857622 39 H 8.556066 7.242479 6.880334 7.045018 7.164367 40 H 6.799394 5.117493 4.578750 4.582176 4.735836 41 H 3.864719 3.802704 2.723001 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862894 5.049457 4.694525 5.099561 5.379518 44 H 2.727590 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577140 8.977075 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830259 6.574603 11.406287 7.713077 32 H 6.759473 7.928173 7.032808 8.803439 7.107658 33 H 5.676759 7.563828 7.156548 11.194110 8.009236 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079772 4.953015 9.799768 6.063343 45 H 2.559328 3.872743 3.486411 8.044742 4.415803 46 H 2.756281 4.797671 4.168665 8.517685 5.050025 47 H 2.702897 4.532626 4.420900 9.432835 5.596718 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949004 7.849216 6.649387 27 C 8.626737 9.520292 9.268235 8.057032 6.988830 28 C 10.013034 10.904583 10.627078 9.395074 8.353981 29 C 10.780086 11.772773 11.621963 10.443727 9.319235 30 C 10.267459 11.363522 11.376711 10.291146 9.073513 31 C 8.911922 10.034645 10.110672 9.076483 7.823900 32 H 7.867486 8.299752 8.023395 7.273156 6.785167 33 H 9.013154 9.971213 10.031265 9.140898 8.092057 34 H 5.029532 5.920312 5.767780 4.661055 3.470602 35 H 6.797983 8.064119 8.383643 7.524492 6.151325 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305163 6.340691 42 H 11.858645 12.838867 12.658544 11.460492 10.359560 43 H 11.003388 12.152331 12.248317 11.207791 9.956584 44 H 7.008899 8.164281 8.484998 7.726833 6.498061 45 H 5.334530 6.432034 6.740162 6.042637 4.862030 46 H 6.414540 7.393459 7.255442 6.088993 4.861680 47 H 6.811016 7.960331 8.092215 7.109942 5.798125 48 H 7.817978 8.910325 8.888741 7.764262 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411246 6.186125 6.971245 7.045935 33 H 3.029890 3.510053 3.877440 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272321 9.073226 10.446623 11.099607 10.462020 38 H 9.975142 10.539336 11.924621 12.764099 12.310554 39 H 8.075054 8.096462 9.378555 10.519678 10.509930 40 H 5.840166 6.067120 7.410102 8.421892 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785993 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733377 8.487903 5.171035 5.219397 37 H 9.082578 8.327745 9.187019 5.558397 6.815494 38 H 10.966879 9.048688 10.807326 6.942564 8.936773 39 H 9.374145 7.326306 9.422412 4.961482 8.060638 40 H 7.073693 6.437715 7.516868 2.702931 5.604248 41 H 3.371253 5.057010 4.095713 3.176298 4.531471 42 H 3.392062 7.728171 4.621491 6.934235 6.071579 43 H 2.137780 7.850297 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055819 46 H 4.260038 7.310676 6.159208 2.615240 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731756 9.991242 7.242785 5.377126 42 H 11.087191 12.184130 13.834678 11.494201 9.442588 43 H 9.715103 11.114756 13.068667 11.478340 9.188126 44 H 5.965652 7.011465 8.965215 8.253505 6.074776 45 H 4.771475 5.428492 7.244064 6.627511 4.575441 46 H 5.813914 6.860717 8.424548 6.308427 3.967544 47 H 5.432661 7.011771 8.900368 7.515204 5.116871 48 H 6.732062 8.111575 9.907311 8.017845 5.634450 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773146 0.000000 46 H 3.523815 6.455023 6.092634 4.758719 4.400694 47 H 4.916959 6.925607 6.014277 4.911068 4.845063 48 H 3.563137 5.188304 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574411358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030338396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2397 2225. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000246 -0.000002998 -0.000001911 2 9 -0.000000524 -0.000001597 -0.000000917 3 9 0.000002077 0.000002614 0.000001309 4 8 0.000000590 0.000000721 0.000000440 5 7 -0.000001897 0.000000587 0.000000875 6 7 -0.000002430 0.000001553 0.000001273 7 7 -0.000002782 0.000002285 0.000001900 8 7 0.000000435 -0.000000881 -0.000000613 9 7 0.000000137 0.000002007 0.000001254 10 6 -0.000002714 0.000002182 0.000001910 11 6 -0.000002453 0.000001062 0.000001092 12 6 -0.000001387 -0.000000252 0.000000067 13 6 0.000000108 -0.000000198 -0.000000119 14 6 0.000000753 -0.000001297 -0.000000976 15 6 0.000002302 -0.000001193 -0.000001180 16 6 0.000000438 -0.000001599 -0.000001061 17 6 -0.000000335 -0.000002571 -0.000001485 18 6 0.000000053 -0.000001364 -0.000000983 19 6 0.000000153 0.000001389 0.000000924 20 6 0.000000023 -0.000000672 -0.000000443 21 6 -0.000000687 -0.000001057 -0.000000514 22 6 -0.000000767 -0.000000320 -0.000000081 23 6 0.000000112 0.000000719 0.000000396 24 6 0.000000821 0.000001118 0.000000517 25 6 0.000000760 0.000000440 0.000000131 26 6 0.000000509 0.000000162 -0.000000013 27 6 0.000001095 0.000001258 0.000000637 28 6 0.000001565 0.000001539 0.000000680 29 6 0.000001081 0.000000850 0.000000354 30 6 0.000000397 -0.000000224 -0.000000204 31 6 0.000000236 -0.000000594 -0.000000390 32 1 -0.000003003 0.000003065 0.000002476 33 1 -0.000002301 0.000000685 0.000000811 34 1 0.000000528 0.000000506 0.000000116 35 1 0.000000368 -0.000002002 -0.000001326 36 1 -0.000000725 -0.000003135 -0.000001872 37 1 -0.000001291 -0.000001883 -0.000000960 38 1 -0.000001227 -0.000000668 -0.000000193 39 1 0.000001397 0.000001952 0.000000996 40 1 0.000001342 0.000000716 0.000000237 41 1 0.000001460 0.000001834 0.000000904 42 1 0.000001369 0.000001120 0.000000456 43 1 0.000000158 -0.000000835 -0.000000564 44 1 -0.000001822 -0.000001038 -0.000000298 45 1 -0.000001713 -0.000000643 -0.000000133 46 1 0.000002707 -0.000000438 -0.000000751 47 1 0.000002732 -0.000001930 -0.000001705 48 1 0.000002595 -0.000000977 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000028 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -2.59D-11 DEPred=-4.35D-12 R= 5.97D+00 Trust test= 5.97D+00 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.31095128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.309529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796827 2.824171 3 9 0 2.464212 9.475791 0.054676 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082886 11.160497 5.095212 6 7 0 2.109123 10.876169 5.923586 7 7 0 2.699901 12.491240 4.453088 8 7 0 -0.529462 7.361485 6.476717 9 7 0 3.814896 4.263605 11.912353 10 6 0 3.051023 11.701019 5.500405 11 6 0 1.453071 12.115827 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322163 4.372803 15 6 0 -1.376699 7.099895 3.447590 16 6 0 -1.519712 7.874381 5.800286 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735900 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089885 6.417056 10.052482 22 6 0 0.857215 5.852475 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251699 5.350590 8.964499 25 6 0 1.295014 5.914483 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203938 9.323244 2.033704 28 6 0 1.350978 9.800100 0.739056 29 6 0 0.394709 10.599311 0.128557 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737365 5.970463 33 1 0 0.791193 12.502601 3.462572 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104579 8.979823 37 1 0 -0.985658 6.851653 10.484770 38 1 0 0.697436 5.832008 11.965094 39 1 0 3.163590 4.934106 8.548902 40 1 0 1.454384 5.936720 7.061481 41 1 0 1.972790 8.705779 2.481424 42 1 0 0.543986 10.955175 -0.885127 43 1 0 -1.529221 11.547652 0.425439 44 1 0 -0.975081 11.057001 4.874435 45 1 0 -0.276063 10.079115 6.177952 46 1 0 -0.498536 6.482911 3.651311 47 1 0 -2.273882 6.495026 3.601593 48 1 0 -1.346515 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414368 3.857458 5.491202 2.828173 0.000000 6 N 5.918657 5.158682 6.044109 3.047591 1.349151 7 N 7.604254 5.267290 5.338025 4.417398 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022893 8.918359 10.074940 10 C 7.199026 5.799419 5.912018 3.990903 2.080843 11 C 6.558817 3.964832 5.037615 3.754204 1.344717 12 C 4.052413 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172740 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940033 5.875122 18 C 2.541727 6.310524 8.754308 4.025744 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078204 20 C 3.979944 7.583908 9.423986 4.683237 5.988811 21 C 4.700435 8.667912 10.762685 5.995802 6.960613 22 C 6.075046 9.888376 11.539441 6.874205 7.863136 23 C 6.759568 10.151874 11.111767 6.676145 7.916691 24 C 6.290302 9.249891 9.820763 5.529111 7.077607 25 C 4.973004 7.936141 8.906639 4.399950 6.066378 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572532 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994048 6.873614 6.522720 4.708324 3.122847 33 H 6.728629 3.344515 4.855340 4.247143 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237578 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001380 6.793492 37 H 4.426876 8.677929 11.294890 6.499528 7.203633 38 H 6.776609 10.749756 12.580012 7.892973 8.702680 39 H 7.115645 9.692805 9.657531 5.724741 7.417900 40 H 4.911216 7.321506 7.914549 3.567116 5.593931 41 H 6.561617 4.514828 2.592975 2.248645 3.694517 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368714 2.559799 4.514153 5.767061 5.364679 44 H 4.108318 2.313098 6.128543 3.364951 2.072362 45 H 3.472942 3.844872 6.735549 2.717478 2.046571 46 H 4.221828 4.646544 5.538140 2.604293 5.144469 47 H 3.518548 4.379209 6.626848 3.933374 5.938469 48 H 4.646105 3.475038 4.927578 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429570 6.390481 0.000000 9 N 9.083007 11.161444 7.616853 0.000000 10 C 1.321603 1.358164 5.710045 9.849452 0.000000 11 C 2.203381 1.322076 5.622081 11.240218 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268312 4.342520 2.936185 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711091 6.398082 1.304306 8.879927 5.968643 17 C 5.997134 8.001863 2.305017 7.760174 7.317596 18 C 5.207978 7.321510 1.376173 6.856096 6.512290 19 C 8.153582 10.291411 6.471179 1.163359 9.006875 20 C 5.575664 7.805378 2.454857 5.389449 6.798391 21 C 6.462748 8.719623 3.724415 4.831541 7.648984 22 C 7.175656 9.430187 4.867731 3.509057 8.251526 23 C 7.107235 9.311199 5.075045 2.592278 8.082032 24 C 6.308685 8.458286 4.238823 3.509268 7.277830 25 C 5.492522 7.666670 2.858267 4.832168 6.595778 26 C 3.956540 4.229989 4.394267 11.252934 4.540621 27 C 4.285104 4.257643 5.156892 11.401963 4.591683 28 C 5.349024 4.780781 6.511809 12.710871 5.401305 29 C 6.049647 5.253083 7.185871 13.809298 6.093154 30 C 5.821939 5.226269 6.663021 13.695086 6.053958 31 C 4.845276 4.734395 5.331328 12.482713 5.328044 32 H 2.100639 2.150681 6.335895 9.550241 1.081672 33 H 3.230915 2.150446 6.104119 12.182883 3.146765 34 H 3.244092 4.993176 1.871395 8.084037 4.359047 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861116 8.893528 3.349020 7.722134 8.170930 37 H 6.824866 9.042647 4.066021 5.637492 8.040835 38 H 7.996014 10.236477 5.828109 3.490161 9.043056 39 H 6.581208 8.608192 4.881061 3.490927 7.422742 40 H 5.110934 7.163572 2.511484 5.648211 6.181695 41 H 4.071567 4.329650 4.902118 10.586251 4.387288 42 H 6.986735 5.958524 8.262182 14.807142 6.900474 43 H 6.627070 5.915893 7.425731 14.613903 6.837941 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762864 46 H 5.591408 6.853676 2.959015 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028823 6.809968 4.157436 11.270755 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324812 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811229 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781258 3.914684 4.691802 18 C 6.620000 4.331808 4.226515 3.661933 4.345186 19 C 10.281980 8.883464 8.850535 8.888888 9.227830 20 C 7.321847 5.299508 5.225500 4.916065 5.463557 21 C 8.296081 6.323468 6.462054 6.129625 6.763635 22 C 9.167531 7.399502 7.522739 7.323847 7.871839 23 C 9.170477 7.597957 7.554992 7.514544 7.902723 24 C 8.299167 6.772814 6.532827 6.569519 6.830932 25 C 7.332743 5.582681 5.284206 5.209738 5.523343 26 C 3.187050 2.502835 1.520207 2.534758 3.001355 27 C 3.557962 3.558818 2.529397 3.631767 3.688094 28 C 4.185644 4.691622 3.804264 4.784177 4.697604 29 C 4.493849 5.048854 4.347037 5.135731 5.138071 30 C 4.199805 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526872 4.801230 5.821444 34 H 4.365931 2.663780 1.921354 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081210 5.685946 5.840076 4.953261 5.697626 37 H 8.535397 6.468709 6.753631 6.299215 7.052407 38 H 9.998900 8.254144 8.482644 8.257798 8.857621 39 H 8.556026 7.242464 6.880326 7.045017 7.164374 40 H 6.799355 5.117475 4.578739 4.582175 4.735844 41 H 3.864710 3.802706 2.723001 3.875157 3.838153 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862908 5.049458 4.694525 5.099561 5.379517 44 H 2.727594 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875036 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713077 32 H 6.759463 7.928158 7.032788 8.803401 7.107632 33 H 5.676760 7.563837 7.156548 11.194094 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826088 44 H 3.359002 5.079782 4.953022 9.799768 6.063347 45 H 2.559325 3.872746 3.486411 8.044743 4.415804 46 H 2.756281 4.797669 4.168665 8.517690 5.050027 47 H 2.702896 4.532622 4.420899 9.432839 5.596719 48 H 3.435155 5.726815 5.396809 10.189073 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967893 8.999530 8.949005 7.849213 6.649383 27 C 8.626743 9.520297 9.268237 8.057028 6.988825 28 C 10.013040 10.904589 10.627080 9.395071 8.353976 29 C 10.780091 11.772779 11.621965 10.443723 9.319231 30 C 10.267465 11.363527 11.376712 10.291142 9.073509 31 C 8.911927 10.034650 10.110673 9.076479 7.823896 32 H 7.867469 8.299730 8.023359 7.273109 6.785124 33 H 9.013160 9.971214 10.031252 9.140872 8.092033 34 H 5.029538 5.920317 5.767781 4.661051 3.470597 35 H 6.797984 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173971 8.951192 8.567423 7.305159 6.340686 42 H 11.858651 12.838872 12.658546 11.460488 10.359556 43 H 11.003393 12.152336 12.248318 11.207787 9.956580 44 H 7.008911 8.164290 8.484999 7.726827 6.498055 45 H 5.334540 6.432042 6.740162 6.042630 4.862021 46 H 6.414540 7.393460 7.255446 6.089000 4.861686 47 H 6.811012 7.960329 8.092218 7.109950 5.798133 48 H 7.817979 8.910327 8.888744 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506546 5.411271 6.186159 6.971278 7.045962 33 H 3.029879 3.510033 3.877424 3.859452 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272331 9.073235 10.446633 11.099617 10.462030 38 H 9.975150 10.539344 11.924630 12.764107 12.310562 39 H 8.075046 8.096454 9.378548 10.519670 10.509923 40 H 5.840156 6.067109 7.410092 8.421882 8.264979 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785988 5.491123 5.257612 47 H 4.009169 4.748929 5.679546 6.002376 5.433431 48 H 2.665079 3.207647 3.966904 4.283434 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362696 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986966 4.937420 0.000000 35 H 2.822265 7.099925 4.713167 3.478063 0.000000 36 H 7.829450 8.733361 8.487915 5.171036 5.219397 37 H 9.082587 8.327739 9.187038 5.558405 6.815497 38 H 10.966886 9.048672 10.807335 6.942571 8.936775 39 H 9.374137 7.326248 9.422374 4.961476 8.060637 40 H 7.073685 6.437663 7.516832 2.702918 5.604246 41 H 3.371253 5.057034 4.095690 3.176298 4.531469 42 H 3.392062 7.728208 4.621485 6.934235 6.071577 43 H 2.137780 7.850323 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683810 3.641946 2.564589 45 H 4.096521 4.613897 3.792836 2.552914 3.055814 46 H 4.260038 7.310676 6.159196 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621631 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462488 0.000000 39 H 6.304241 4.963953 4.307959 0.000000 40 H 4.757398 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731766 9.991251 7.242777 5.377115 42 H 11.087191 12.184139 13.834687 11.494194 9.442579 43 H 9.715104 11.114765 13.068674 11.478333 9.188119 44 H 5.965663 7.011485 8.965228 8.253493 6.074763 45 H 4.771479 5.428509 7.244076 6.627499 4.575424 46 H 5.813911 6.860715 8.424548 6.308436 3.967554 47 H 5.432655 7.011763 8.900364 7.515215 5.116884 48 H 6.732059 8.111574 9.907312 8.017851 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510142 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523810 6.455019 6.092633 4.758722 4.400693 47 H 4.916954 6.925602 6.014276 4.911072 4.845060 48 H 3.563133 5.188299 4.585998 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573821060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029748322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000009 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3271. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2769 367. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000191 -0.000003035 -0.000001846 2 9 -0.000000494 -0.000001617 -0.000000950 3 9 0.000002147 0.000002612 0.000001272 4 8 0.000000636 0.000000776 0.000000281 5 7 -0.000002164 0.000000693 0.000000816 6 7 -0.000002136 0.000001355 0.000001252 7 7 -0.000002752 0.000002034 0.000001896 8 7 0.000000413 -0.000000882 -0.000000669 9 7 0.000000127 0.000001999 0.000001238 10 6 -0.000002729 0.000002460 0.000001931 11 6 -0.000002381 0.000001197 0.000001195 12 6 -0.000001450 -0.000000446 -0.000000018 13 6 0.000000189 -0.000000137 -0.000000143 14 6 0.000000743 -0.000001329 -0.000000942 15 6 0.000002300 -0.000001102 -0.000001081 16 6 0.000000343 -0.000001658 -0.000001130 17 6 -0.000000432 -0.000002504 -0.000001595 18 6 0.000000000 -0.000001385 -0.000000837 19 6 0.000000049 0.000001481 0.000000824 20 6 0.000000043 -0.000000670 -0.000000375 21 6 -0.000000704 -0.000001015 -0.000000566 22 6 -0.000000516 -0.000000428 -0.000000155 23 6 0.000000058 0.000000719 0.000000496 24 6 0.000000788 0.000001099 0.000000645 25 6 0.000000805 0.000000383 0.000000124 26 6 0.000000481 0.000000181 0.000000057 27 6 0.000001247 0.000001240 0.000000535 28 6 0.000001377 0.000001578 0.000000811 29 6 0.000001134 0.000000846 0.000000323 30 6 0.000000501 -0.000000253 -0.000000252 31 6 0.000000080 -0.000000516 -0.000000366 32 1 -0.000003026 0.000003056 0.000002451 33 1 -0.000002330 0.000000701 0.000000829 34 1 0.000000585 0.000000396 0.000000273 35 1 0.000000333 -0.000001984 -0.000001333 36 1 -0.000000654 -0.000003140 -0.000001869 37 1 -0.000001294 -0.000001845 -0.000000965 38 1 -0.000001224 -0.000000640 -0.000000214 39 1 0.000001360 0.000001939 0.000000999 40 1 0.000001318 0.000000715 0.000000199 41 1 0.000001451 0.000001833 0.000000918 42 1 0.000001355 0.000001118 0.000000490 43 1 0.000000141 -0.000000841 -0.000000554 44 1 -0.000001851 -0.000001020 -0.000000374 45 1 -0.000001714 -0.000000593 -0.000000068 46 1 0.000002715 -0.000000443 -0.000000757 47 1 0.000002724 -0.000001956 -0.000001717 48 1 0.000002599 -0.000000974 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000032 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 1.82D-11 DEPred=-4.31D-12 R=-4.22D+00 Trust test=-4.22D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.09074354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642911D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.424462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013902 10.796819 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049264 8.394190 4.507856 5 7 0 1.082879 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923563 7 7 0 2.699877 12.491263 4.453075 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814891 4.263591 11.912351 10 6 0 3.051018 11.701032 5.500379 11 6 0 1.453046 12.115844 4.224254 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447590 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201390 7.296839 8.062147 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735889 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417074 10.052485 22 6 0 0.857224 5.852489 10.892014 23 6 0 2.034406 5.315557 10.349294 24 6 0 2.251685 5.350562 8.964497 25 6 0 1.295001 5.914458 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203946 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739064 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748826 10.926074 0.851649 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024543 11.737380 5.970423 33 1 0 0.791154 12.502623 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956945 4.125577 36 1 0 -2.739525 7.104589 8.979829 37 1 0 -0.985639 6.851689 10.484774 38 1 0 0.697453 5.832038 11.965098 39 1 0 3.163567 4.934060 8.548898 40 1 0 1.454363 5.936680 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529215 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498531 6.482907 3.651314 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346509 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414363 3.857452 5.491190 2.828179 0.000000 6 N 5.918663 5.158676 6.044072 3.047586 1.349151 7 N 7.604249 5.267275 5.338008 4.417412 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352102 9 N 9.344814 12.619546 13.022888 8.918357 10.074955 10 C 7.199030 5.799407 5.911980 3.990906 2.080843 11 C 6.558806 3.964820 5.037616 3.754222 1.344717 12 C 4.052406 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744835 3.802889 5.648843 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250791 17 C 1.714922 6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505281 12.133924 7.885541 9.078218 20 C 3.979944 7.583907 9.423986 4.683236 5.988820 21 C 4.700435 8.667906 10.762676 5.995794 6.960608 22 C 6.075047 9.888371 11.539432 6.874198 7.863134 23 C 6.759568 10.151874 11.111765 6.676143 7.916704 24 C 6.290301 9.249896 9.820768 5.529117 7.077635 25 C 4.973003 7.936146 8.906645 4.399957 6.066406 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626400 2.351194 2.647351 3.572524 28 C 7.602524 4.082106 1.346418 4.033786 4.571493 29 C 7.848567 3.620325 2.355970 4.946636 5.045399 30 C 6.926738 2.346904 3.614158 4.797021 4.627947 31 C 5.594078 1.355625 4.073139 3.684588 3.621763 32 H 7.994056 6.873601 6.522670 4.708324 3.122848 33 H 6.728611 3.344501 4.855365 4.247167 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426877 8.677917 11.294877 6.499515 7.203614 38 H 6.776610 10.749748 12.579999 7.892962 8.702670 39 H 7.115643 9.692814 9.657542 5.724753 7.417939 40 H 4.911213 7.321516 7.914564 3.567134 5.593973 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008067 43 H 7.368713 2.559799 4.514153 5.767060 5.364667 44 H 4.108303 2.313100 6.128542 3.364951 2.072361 45 H 3.472939 3.844877 6.735543 2.717477 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390496 0.000000 9 N 9.083029 11.161480 7.616852 0.000000 10 C 1.321603 1.358164 5.710062 9.849488 0.000000 11 C 2.203381 1.322076 5.622092 11.240242 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327116 6.707391 16 C 4.711099 6.398088 1.304306 8.879926 5.968651 17 C 5.997144 8.001865 2.305017 7.760174 7.317606 18 C 5.207993 7.321522 1.376173 6.856095 6.512307 19 C 8.153604 10.291444 6.471178 1.163359 9.006909 20 C 5.575683 7.805398 2.454857 5.389448 6.798415 21 C 6.462753 8.719626 3.724413 4.831541 7.648993 22 C 7.175664 9.430197 4.867730 3.509057 8.251540 23 C 7.107258 9.311230 5.075044 2.592278 8.082065 24 C 6.308721 8.458334 4.238823 3.509268 7.277879 25 C 5.492559 7.666714 2.858268 4.832167 6.595825 26 C 3.956522 4.229981 4.394268 11.252932 4.540604 27 C 4.285077 4.257634 5.156894 11.401960 4.591658 28 C 5.348992 4.780763 6.511810 12.710867 5.401271 29 C 6.049618 5.253058 7.185872 13.809295 6.093120 30 C 5.821917 5.226245 6.663021 13.695084 6.053930 31 C 4.845260 4.734378 5.331328 12.482712 5.328025 32 H 2.100639 2.150680 6.335915 9.550287 1.081672 33 H 3.230915 2.150446 6.104128 12.182904 3.146765 34 H 3.244096 4.993194 1.871397 8.084034 4.359059 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861126 8.893528 3.349020 7.722133 8.170940 37 H 6.824859 9.042633 4.066018 5.637493 8.040829 38 H 7.996015 10.236477 5.828107 3.490162 9.043061 39 H 6.581254 8.608257 4.881062 3.490926 7.422806 40 H 5.110983 7.163632 2.511486 5.648211 6.181755 41 H 4.071538 4.329648 4.902120 10.586246 4.387265 42 H 6.986704 5.958496 8.262183 14.807139 6.900437 43 H 6.627051 5.915866 7.425732 14.613901 6.837915 44 H 3.262783 3.967371 4.052493 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591404 6.853684 2.959012 9.579964 6.576259 47 H 6.617915 7.836975 3.472763 10.541399 7.685211 48 H 6.028813 6.809966 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781256 3.914684 4.691806 18 C 6.620006 4.331806 4.226513 3.661932 4.345186 19 C 10.282002 8.883465 8.850533 8.888886 9.227825 20 C 7.321858 5.299508 5.225499 4.916064 5.463556 21 C 8.296076 6.323456 6.462046 6.129622 6.763636 22 C 9.167532 7.399493 7.522732 7.323844 7.871838 23 C 9.170497 7.597958 7.554991 7.514543 7.902719 24 C 8.299203 6.772825 6.532833 6.569519 6.830926 25 C 7.332778 5.582694 5.284213 5.209738 5.523337 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697610 29 C 4.493840 5.048851 4.347037 5.135733 5.138076 30 C 4.199792 4.366736 3.844403 4.425716 4.666134 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821453 34 H 4.365949 2.663783 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685939 5.840073 4.953262 5.697630 37 H 8.535375 6.468687 6.753617 6.299210 7.052410 38 H 9.998890 8.254129 8.482633 8.257794 8.857622 39 H 8.556077 7.242483 6.880336 7.045018 7.164365 40 H 6.799405 5.117499 4.578754 4.582177 4.735834 41 H 3.864721 3.802703 2.723000 3.875161 3.838159 42 H 5.317819 6.094001 5.431359 6.189485 6.109396 43 H 4.862891 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810896 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188323 46 H 5.988898 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977075 8.523887 12.808930 9.494788 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759474 7.928174 7.032811 8.803445 7.107662 33 H 5.676759 7.563825 7.156548 11.194112 8.009237 34 H 2.412190 4.131126 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631245 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358995 5.079769 4.953014 9.799767 6.063342 45 H 2.559328 3.872741 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517684 5.050025 47 H 2.702897 4.532628 4.420900 9.432834 5.596719 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520289 9.268235 8.057033 6.988831 28 C 10.013032 10.904580 10.627077 9.395076 8.353982 29 C 10.780083 11.772771 11.621963 10.443728 9.319236 30 C 10.267457 11.363520 11.376711 10.291147 9.073514 31 C 8.911920 10.034643 10.110672 9.076484 7.823901 32 H 7.867485 8.299753 8.023401 7.273166 6.785177 33 H 9.013150 9.971210 10.031268 9.140905 8.092063 34 H 5.029530 5.920310 5.767779 4.661056 3.470603 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567421 7.305164 6.340692 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152330 12.248317 11.207792 9.956586 44 H 7.008895 8.164278 8.484997 7.726835 6.498063 45 H 5.334527 6.432031 6.740162 6.042640 4.862033 46 H 6.414540 7.393459 7.255441 6.088991 4.861678 47 H 6.811018 7.960333 8.092214 7.109940 5.798123 48 H 7.817978 8.910325 8.888740 7.764261 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506526 5.411239 6.186116 6.971237 7.045930 33 H 3.029894 3.510058 3.877445 3.859463 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272317 9.073222 10.446620 11.099604 10.462017 38 H 9.975139 10.539332 11.924618 12.764096 12.310551 39 H 8.075056 8.096465 9.378558 10.519680 10.509933 40 H 5.840169 6.067124 7.410106 8.421895 8.264990 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960763 4.031274 45 H 3.453177 4.465032 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785994 5.491128 5.257614 47 H 4.009170 4.748934 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362674 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986975 4.937440 0.000000 35 H 2.822265 7.099924 4.713159 3.478065 0.000000 36 H 7.829447 8.733378 8.487899 5.171035 5.219397 37 H 9.082574 8.327741 9.187011 5.558394 6.815493 38 H 10.966876 9.048686 10.807320 6.942562 8.936772 39 H 9.374147 7.326321 9.422423 4.961485 8.060639 40 H 7.073696 6.437728 7.516879 2.702935 5.604248 41 H 3.371253 5.057002 4.095719 3.176297 4.531471 42 H 3.392062 7.728162 4.621494 6.934235 6.071580 43 H 2.137780 7.850291 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683800 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055819 46 H 4.260038 7.310674 6.159212 2.615240 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991238 7.242788 5.377131 42 H 11.087191 12.184126 13.834675 11.494204 9.442591 43 H 9.715102 11.114753 13.068664 11.478342 9.188129 44 H 5.965649 7.011459 8.965210 8.253509 6.074781 45 H 4.771473 5.428486 7.244059 6.627516 4.575447 46 H 5.813916 6.860718 8.424548 6.308425 3.967541 47 H 5.432664 7.011774 8.900370 7.515201 5.116867 48 H 6.732063 8.111576 9.907311 8.017843 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957390 4.510143 0.000000 45 H 4.539567 7.164287 6.067820 1.773145 0.000000 46 H 3.523817 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925608 6.014277 4.911067 4.845064 48 H 3.563139 5.188305 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8575056705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030983682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000013 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1278 220. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000230 -0.000003000 -0.000001911 2 9 -0.000000543 -0.000001587 -0.000000900 3 9 0.000002048 0.000002615 0.000001329 4 8 0.000000613 0.000000717 0.000000463 5 7 -0.000001893 0.000000693 0.000000741 6 7 -0.000002364 0.000001511 0.000001440 7 7 -0.000002979 0.000002259 0.000001876 8 7 0.000000518 -0.000000913 -0.000000572 9 7 0.000000147 0.000002003 0.000001263 10 6 -0.000002696 0.000002157 0.000001885 11 6 -0.000002354 0.000001126 0.000001015 12 6 -0.000001423 -0.000000265 0.000000071 13 6 0.000000076 -0.000000241 -0.000000098 14 6 0.000000779 -0.000001282 -0.000000992 15 6 0.000002296 -0.000001225 -0.000001205 16 6 0.000000347 -0.000001550 -0.000001083 17 6 -0.000000267 -0.000002586 -0.000001509 18 6 0.000000012 -0.000001378 -0.000000904 19 6 0.000000215 0.000001345 0.000000983 20 6 0.000000017 -0.000000658 -0.000000486 21 6 -0.000000672 -0.000001072 -0.000000521 22 6 -0.000000871 -0.000000267 -0.000000059 23 6 0.000000111 0.000000727 0.000000371 24 6 0.000000831 0.000001123 0.000000445 25 6 0.000000723 0.000000467 0.000000141 26 6 0.000000526 0.000000158 -0.000000016 27 6 0.000001103 0.000001255 0.000000628 28 6 0.000001575 0.000001554 0.000000635 29 6 0.000001094 0.000000829 0.000000379 30 6 0.000000397 -0.000000219 -0.000000219 31 6 0.000000238 -0.000000582 -0.000000412 32 1 -0.000002998 0.000003057 0.000002496 33 1 -0.000002264 0.000000648 0.000000863 34 1 0.000000502 0.000000531 0.000000095 35 1 0.000000373 -0.000001999 -0.000001320 36 1 -0.000000737 -0.000003128 -0.000001888 37 1 -0.000001290 -0.000001897 -0.000000958 38 1 -0.000001226 -0.000000678 -0.000000188 39 1 0.000001415 0.000001954 0.000000992 40 1 0.000001355 0.000000714 0.000000244 41 1 0.000001458 0.000001833 0.000000908 42 1 0.000001367 0.000001118 0.000000460 43 1 0.000000160 -0.000000834 -0.000000562 44 1 -0.000001822 -0.000001031 -0.000000286 45 1 -0.000001710 -0.000000670 -0.000000120 46 1 0.000002710 -0.000000436 -0.000000746 47 1 0.000002733 -0.000001921 -0.000001699 48 1 0.000002594 -0.000000973 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000041 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 4.27D-11 DEPred=-7.42D-12 R=-5.76D+00 Trust test=-5.76D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.20609427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 -0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 -0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D12 -3.05390 -0.00000 0.00000 -0.00000 -0.00000 -3.05390 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09594 D14 -1.55407 -0.00000 0.00000 -0.00002 -0.00002 -1.55409 D15 2.58968 -0.00000 0.00000 -0.00002 -0.00002 2.58966 D16 0.54082 -0.00000 0.00000 -0.00002 -0.00002 0.54079 D17 1.48017 -0.00000 0.00000 -0.00002 -0.00002 1.48015 D18 -0.65926 -0.00000 0.00000 -0.00002 -0.00002 -0.65928 D19 -2.70813 -0.00000 0.00000 -0.00002 -0.00002 -2.70815 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13477 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00000 0.00000 0.00000 0.00665 D25 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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-1.06518 -0.00000 0.00000 -0.00000 -0.00000 -1.06518 D48 -0.03446 0.00000 0.00000 0.00001 0.00001 -0.03445 D49 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 D50 2.04056 0.00000 0.00000 0.00001 0.00001 2.04056 D51 -1.06200 -0.00000 0.00000 0.00000 0.00000 -1.06200 D52 -2.14170 0.00000 0.00000 0.00001 0.00001 -2.14170 D53 1.03892 0.00000 0.00000 0.00000 0.00000 1.03892 D54 1.00601 0.00000 0.00000 -0.00000 -0.00000 1.00601 D55 3.10247 0.00000 0.00000 -0.00000 -0.00000 3.10247 D56 -1.08634 -0.00000 0.00000 -0.00000 -0.00000 -1.08634 D57 -1.11341 0.00000 0.00000 -0.00000 -0.00000 -1.11341 D58 0.98306 -0.00000 0.00000 -0.00000 -0.00000 0.98306 D59 3.07743 -0.00000 0.00000 -0.00000 -0.00000 3.07743 D60 3.09219 0.00000 0.00000 -0.00000 -0.00000 3.09219 D61 -1.09453 0.00000 0.00000 -0.00000 -0.00000 -1.09453 D62 0.99985 -0.00000 0.00000 -0.00000 -0.00000 0.99985 D63 2.33841 0.00000 0.00000 0.00001 0.00001 2.33841 D64 -0.80512 0.00000 0.00000 0.00000 0.00000 -0.80511 D65 -1.81005 0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.075536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796829 2.824172 3 9 0 2.464209 9.475788 0.054674 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082888 11.160497 5.095212 6 7 0 2.109123 10.876170 5.923588 7 7 0 2.699904 12.491238 4.453088 8 7 0 -0.529462 7.361487 6.476718 9 7 0 3.814896 4.263605 11.912354 10 6 0 3.051024 11.701018 5.500408 11 6 0 1.453075 12.115825 4.224251 12 6 0 -0.144419 10.404218 5.144750 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099896 3.447590 16 6 0 -1.519711 7.874382 5.800287 17 6 0 -2.201391 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089887 6.417052 10.052481 22 6 0 0.857213 5.852471 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251702 5.350596 8.964500 25 6 0 1.295017 5.914488 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203936 9.323243 2.033703 28 6 0 1.350976 9.800098 0.739054 29 6 0 0.394707 10.599309 0.128556 30 6 0 -0.748834 10.926075 0.851646 31 6 0 -0.893632 10.448153 2.145099 32 1 0 4.024542 11.737365 5.970467 33 1 0 0.791198 12.502597 3.462568 34 1 0 0.849606 7.941606 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739530 7.104577 8.979822 37 1 0 -0.985663 6.851645 10.484769 38 1 0 0.697432 5.832000 11.965093 39 1 0 3.163595 4.934116 8.548904 40 1 0 1.454389 5.936729 7.061482 41 1 0 1.972788 8.705778 2.481422 42 1 0 0.543984 10.955173 -0.885128 43 1 0 -1.529222 11.547653 0.425439 44 1 0 -0.975080 11.057003 4.874435 45 1 0 -0.276062 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495027 3.601594 48 1 0 -1.346516 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857458 5.491204 2.828172 0.000000 6 N 5.918657 5.158683 6.044114 3.047593 1.349151 7 N 7.604255 5.267291 5.338028 4.417396 2.190419 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022894 8.918359 10.074939 10 C 7.199027 5.799420 5.912023 3.990903 2.080843 11 C 6.558818 3.964832 5.037615 3.754202 1.344717 12 C 4.052415 3.005694 5.794463 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802893 5.648833 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505282 12.133929 7.885543 9.078204 20 C 3.979944 7.583909 9.423987 4.683238 5.988811 21 C 4.700435 8.667914 10.762687 5.995804 6.960617 22 C 6.075046 9.888377 11.539443 6.874207 7.863138 23 C 6.759568 10.151874 11.111768 6.676145 7.916691 24 C 6.290302 9.249890 9.820762 5.529110 7.077603 25 C 4.973005 7.936140 8.906638 4.399948 6.066374 26 C 5.254861 2.375945 3.627894 2.357730 2.957919 27 C 6.423559 3.626400 2.351194 2.647352 3.572534 28 C 7.602522 4.082106 1.346418 4.033787 4.571507 29 C 7.848566 3.620325 2.355970 4.946637 5.045414 30 C 6.926739 2.346904 3.614158 4.797022 4.627960 31 C 5.594080 1.355625 4.073139 3.684589 3.621772 32 H 7.994048 6.873615 6.522728 4.708325 3.122847 33 H 6.728631 3.344515 4.855336 4.247140 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265177 6.244492 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677932 11.294894 6.499532 7.203640 38 H 6.776609 10.749758 12.580015 7.892976 8.702685 39 H 7.115645 9.692803 9.657529 5.724739 7.417894 40 H 4.911217 7.321503 7.914546 3.567112 5.593924 41 H 6.561617 4.514828 2.592975 2.248645 3.694519 42 H 8.887387 4.508521 2.599822 5.991507 6.008082 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108320 2.313098 6.128543 3.364951 2.072362 45 H 3.472944 3.844872 6.735549 2.717477 2.046571 46 H 4.221827 4.646545 5.538138 2.604294 5.144469 47 H 3.518546 4.379209 6.626846 3.933374 5.938469 48 H 4.646104 3.475039 4.927575 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390479 0.000000 9 N 9.083006 11.161442 7.616853 0.000000 10 C 1.321603 1.358164 5.710043 9.849450 0.000000 11 C 2.203381 1.322076 5.622080 11.240217 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268314 4.342519 2.936185 9.932448 4.233660 14 C 4.599468 5.839134 2.466941 10.019127 5.691197 15 C 5.704540 6.833469 3.156241 10.327122 6.707393 16 C 4.711090 6.398082 1.304307 8.879928 5.968642 17 C 5.997134 8.001864 2.305017 7.760174 7.317596 18 C 5.207978 7.321510 1.376174 6.856096 6.512290 19 C 8.153581 10.291409 6.471179 1.163359 9.006872 20 C 5.575663 7.805377 2.454857 5.389449 6.798390 21 C 6.462750 8.719626 3.724415 4.831541 7.648987 22 C 7.175658 9.430189 4.867732 3.509057 8.251527 23 C 7.107234 9.311197 5.075045 2.592278 8.082030 24 C 6.308680 8.458279 4.238822 3.509269 7.277823 25 C 5.492517 7.666664 2.858267 4.832168 6.595772 26 C 3.956543 4.229989 4.394267 11.252935 4.540623 27 C 4.285109 4.257645 5.156892 11.401964 4.591687 28 C 5.349029 4.780784 6.511809 12.710873 5.401310 29 C 6.049651 5.253086 7.185871 13.809299 6.093158 30 C 5.821942 5.226272 6.663021 13.695086 6.053961 31 C 4.845278 4.734396 5.331328 12.482714 5.328046 32 H 2.100639 2.150681 6.335893 9.550238 1.081672 33 H 3.230915 2.150446 6.104118 12.182882 3.146765 34 H 3.244093 4.993174 1.871395 8.084038 4.359046 35 H 5.084491 6.084807 3.317761 10.924847 6.118861 36 H 6.861116 8.893530 3.349020 7.722134 8.170931 37 H 6.824871 9.042653 4.066022 5.637492 8.040841 38 H 7.996018 10.236482 5.828110 3.490161 9.043060 39 H 6.581201 8.608183 4.881061 3.490928 7.422733 40 H 5.110926 7.163562 2.511483 5.648211 6.181685 41 H 4.071572 4.329650 4.902118 10.586252 4.387292 42 H 6.986739 5.958527 8.262182 14.807143 6.900479 43 H 6.627073 5.915896 7.425732 14.613903 6.837944 44 H 3.262779 3.967376 4.052496 10.891576 4.125059 45 H 2.527668 4.201174 2.745721 9.134521 3.762863 46 H 5.591409 6.853675 2.959016 9.579971 6.576259 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028824 6.809968 4.157436 11.270756 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732670 4.781259 3.914684 4.691801 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281979 8.883464 8.850535 8.888888 9.227830 20 C 7.321846 5.299509 5.225501 4.916065 5.463557 21 C 8.296084 6.323471 6.462056 6.129625 6.763635 22 C 9.167534 7.399505 7.522741 7.323847 7.871838 23 C 9.170476 7.597957 7.554993 7.514545 7.902723 24 C 8.299162 6.772812 6.532826 6.569519 6.830933 25 C 7.332738 5.582678 5.284205 5.209737 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688093 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493849 5.048854 4.347037 5.135730 5.138070 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157499 6.596032 7.552776 33 H 1.080664 2.847510 3.526870 4.801229 5.821442 34 H 4.365929 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685948 5.840076 4.953261 5.697624 37 H 8.535403 6.468714 6.753634 6.299216 7.052406 38 H 9.998904 8.254148 8.482646 8.257798 8.857621 39 H 8.556018 7.242460 6.880324 7.045017 7.164376 40 H 6.799346 5.117470 4.578736 4.582174 4.735846 41 H 3.864709 3.802707 2.723001 3.875156 3.838151 42 H 5.317830 6.094004 5.431359 6.189481 6.109389 43 H 4.862909 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193518 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988886 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715529 10.201822 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750648 8.692784 29 C 6.577139 8.977076 8.523888 12.808934 9.494790 30 C 5.864821 8.201987 7.933822 12.641439 9.044799 31 C 4.514053 6.830262 6.574604 11.406288 7.713078 32 H 6.759463 7.928158 7.032787 8.803398 7.107630 33 H 5.676760 7.563840 7.156548 11.194093 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215541 6.611656 2.942283 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175226 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646338 6.839397 42 H 7.644925 10.048592 9.603846 13.824030 10.567394 43 H 6.510146 8.765874 8.639111 13.541962 9.826088 44 H 3.359002 5.079784 4.953022 9.799769 6.063347 45 H 2.559325 3.872747 3.486412 8.044743 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050027 47 H 2.702896 4.532620 4.420898 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967895 8.999532 8.949006 7.849212 6.649381 27 C 8.626745 9.520300 9.268238 8.057027 6.988824 28 C 10.013042 10.904591 10.627080 9.395070 8.353975 29 C 10.780093 11.772781 11.621965 10.443722 9.319229 30 C 10.267467 11.363528 11.376713 10.291141 9.073508 31 C 8.911929 10.034652 10.110673 9.076478 7.823895 32 H 7.867471 8.299732 8.023357 7.273102 6.785118 33 H 9.013164 9.971217 10.031251 9.140867 8.092028 34 H 5.029540 5.920319 5.767782 4.661051 3.470595 35 H 6.797985 8.064121 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290571 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173973 8.951194 8.567424 7.305158 6.340684 42 H 11.858653 12.838874 12.658547 11.460487 10.359555 43 H 11.003395 12.152338 12.248318 11.207786 9.956579 44 H 7.008914 8.164293 8.484999 7.726826 6.498053 45 H 5.334543 6.432045 6.740162 6.042627 4.862018 46 H 6.414539 7.393460 7.255446 6.089001 4.861687 47 H 6.811011 7.960328 8.092218 7.109951 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506549 5.411276 6.186165 6.971284 7.045966 33 H 3.029876 3.510029 3.877420 3.859450 3.416729 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048134 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272334 9.073239 10.446637 11.099620 10.462033 38 H 9.975153 10.539347 11.924633 12.764110 12.310565 39 H 8.075044 8.096452 9.378546 10.519668 10.509921 40 H 5.840153 6.067106 7.410089 8.421880 8.264976 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908332 4.960763 4.031273 45 H 3.453177 4.465036 5.683900 6.108660 5.413907 46 H 3.330014 3.685452 4.785986 5.491122 5.257611 47 H 4.009168 4.748928 5.679545 6.002374 5.433431 48 H 2.665079 3.207646 3.966903 4.283432 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362699 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986965 4.937417 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829450 8.733361 8.487918 5.171037 5.219397 37 H 9.082590 8.327744 9.187045 5.558408 6.815498 38 H 10.966889 9.048676 10.807340 6.942574 8.936776 39 H 9.374135 7.326238 9.422366 4.961474 8.060636 40 H 7.073682 6.437653 7.516823 2.702914 5.604245 41 H 3.371253 5.057039 4.095686 3.176298 4.531468 42 H 3.392062 7.728214 4.621483 6.934235 6.071577 43 H 2.137780 7.850326 3.939597 6.552772 4.572899 44 H 2.797607 5.163370 2.683812 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055814 46 H 4.260038 7.310677 6.159193 2.615242 3.063802 47 H 4.433247 8.530171 6.745736 3.861945 2.517265 48 H 3.079505 7.764846 5.621629 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304243 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731770 9.991254 7.242775 5.377111 42 H 11.087191 12.184142 13.834690 11.494192 9.442576 43 H 9.715104 11.114768 13.068677 11.478331 9.188116 44 H 5.965665 7.011490 8.965232 8.253490 6.074759 45 H 4.771481 5.428515 7.244080 6.627495 4.575419 46 H 5.813910 6.860715 8.424548 6.308438 3.967556 47 H 5.432653 7.011761 8.900362 7.515217 5.116887 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539573 7.164290 6.067818 1.773145 0.000000 46 H 3.523808 6.455018 6.092633 4.758722 4.400693 47 H 4.916952 6.925601 6.014276 4.911073 4.845060 48 H 3.563131 5.188298 4.585997 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573089530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029016841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000017 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2769 367. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000198 -0.000003038 -0.000001852 2 9 -0.000000462 -0.000001627 -0.000000967 3 9 0.000002178 0.000002606 0.000001248 4 8 0.000000642 0.000000794 0.000000243 5 7 -0.000002220 0.000000782 0.000000744 6 7 -0.000002051 0.000001338 0.000001221 7 7 -0.000002782 0.000002051 0.000001757 8 7 0.000000357 -0.000000866 -0.000000676 9 7 0.000000095 0.000002015 0.000001208 10 6 -0.000002763 0.000002409 0.000002087 11 6 -0.000002384 0.000001159 0.000001282 12 6 -0.000001455 -0.000000501 -0.000000040 13 6 0.000000205 -0.000000085 -0.000000167 14 6 0.000000735 -0.000001325 -0.000000923 15 6 0.000002302 -0.000001080 -0.000001055 16 6 0.000000358 -0.000001701 -0.000001125 17 6 -0.000000445 -0.000002496 -0.000001617 18 6 0.000000040 -0.000001393 -0.000000841 19 6 0.000000127 0.000001443 0.000000890 20 6 0.000000045 -0.000000667 -0.000000368 21 6 -0.000000704 -0.000001011 -0.000000607 22 6 -0.000000485 -0.000000444 -0.000000156 23 6 -0.000000014 0.000000753 0.000000482 24 6 0.000000776 0.000001106 0.000000621 25 6 0.000000798 0.000000381 0.000000136 26 6 0.000000470 0.000000189 0.000000065 27 6 0.000001257 0.000001239 0.000000536 28 6 0.000001332 0.000001577 0.000000858 29 6 0.000001148 0.000000850 0.000000296 30 6 0.000000512 -0.000000257 -0.000000251 31 6 0.000000052 -0.000000516 -0.000000322 32 1 -0.000002999 0.000003073 0.000002450 33 1 -0.000002317 0.000000701 0.000000839 34 1 0.000000608 0.000000361 0.000000316 35 1 0.000000329 -0.000001984 -0.000001335 36 1 -0.000000650 -0.000003145 -0.000001848 37 1 -0.000001301 -0.000001843 -0.000000961 38 1 -0.000001221 -0.000000646 -0.000000212 39 1 0.000001366 0.000001939 0.000001008 40 1 0.000001319 0.000000720 0.000000202 41 1 0.000001447 0.000001835 0.000000918 42 1 0.000001352 0.000001119 0.000000492 43 1 0.000000135 -0.000000840 -0.000000554 44 1 -0.000001855 -0.000001015 -0.000000391 45 1 -0.000001709 -0.000000576 -0.000000068 46 1 0.000002711 -0.000000443 -0.000000760 47 1 0.000002719 -0.000001967 -0.000001722 48 1 0.000002600 -0.000000976 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000037 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -5.50D-11 DEPred=-1.08D-11 R= 5.12D+00 Trust test= 5.12D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.29487959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642907D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.376687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824169 3 9 0 2.464225 9.475801 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923566 7 7 0 2.699881 12.491260 4.453075 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263592 11.912351 10 6 0 3.051020 11.701031 5.500381 11 6 0 1.453050 12.115842 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296837 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735890 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089879 6.417068 10.052484 22 6 0 0.857221 5.852484 10.892013 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251688 5.350569 8.964498 25 6 0 1.295004 5.914464 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323247 2.033710 28 6 0 1.350988 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748826 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737379 5.970427 33 1 0 0.791160 12.502619 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956946 4.125578 36 1 0 -2.739527 7.104586 8.979828 37 1 0 -0.985645 6.851679 10.484773 38 1 0 0.697448 5.832028 11.965097 39 1 0 3.163573 4.934071 8.548899 40 1 0 1.454368 5.936691 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543998 10.955180 -0.885121 43 1 0 -1.529215 11.547650 0.425440 44 1 0 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6.302494 9.520255 4.940032 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293927 19 C 8.184067 11.505282 12.133924 7.885542 9.078218 20 C 3.979944 7.583908 9.423986 4.683236 5.988820 21 C 4.700435 8.667908 10.762679 5.995796 6.960612 22 C 6.075047 9.888373 11.539434 6.874200 7.863138 23 C 6.759568 10.151874 11.111765 6.676144 7.916704 24 C 6.290301 9.249895 9.820766 5.529116 7.077630 25 C 4.973003 7.936145 8.906643 4.399955 6.066401 26 C 5.254860 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571494 29 C 7.848567 3.620325 2.355970 4.946636 5.045401 30 C 6.926738 2.346904 3.614158 4.797021 4.627948 31 C 5.594079 1.355625 4.073139 3.684588 3.621763 32 H 7.994057 6.873602 6.522677 4.708324 3.122848 33 H 6.728615 3.344501 4.855362 4.247164 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793491 37 H 4.426877 8.677921 11.294881 6.499519 7.203622 38 H 6.776610 10.749751 12.580002 7.892965 8.702676 39 H 7.115644 9.692812 9.657538 5.724750 7.417931 40 H 4.911214 7.321513 7.914560 3.567129 5.593964 41 H 6.561619 4.514828 2.592975 2.248644 3.694512 42 H 8.887388 4.508521 2.599822 5.991507 6.008068 43 H 7.368713 2.559799 4.514153 5.767060 5.364668 44 H 4.108306 2.313099 6.128542 3.364951 2.072361 45 H 3.472941 3.844877 6.735544 2.717477 2.046572 46 H 4.221832 4.646542 5.538146 2.604292 5.144472 47 H 3.518554 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927585 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390495 0.000000 9 N 9.083027 11.161477 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849485 0.000000 11 C 2.203381 1.322076 5.622091 11.240240 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711099 6.398088 1.304306 8.879927 5.968651 17 C 5.997145 8.001867 2.305017 7.760174 7.317607 18 C 5.207993 7.321522 1.376173 6.856095 6.512307 19 C 8.153603 10.291442 6.471179 1.163359 9.006907 20 C 5.575682 7.805397 2.454857 5.389448 6.798414 21 C 6.462756 8.719630 3.724413 4.831542 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251543 23 C 7.107256 9.311227 5.075044 2.592278 8.082062 24 C 6.308715 8.458326 4.238823 3.509268 7.277871 25 C 5.492552 7.666707 2.858268 4.832168 6.595817 26 C 3.956525 4.229981 4.394268 11.252932 4.540606 27 C 4.285081 4.257635 5.156893 11.401960 4.591661 28 C 5.348997 4.780765 6.511810 12.710868 5.401276 29 C 6.049622 5.253060 7.185872 13.809296 6.093124 30 C 5.821920 5.226247 6.663021 13.695084 6.053933 31 C 4.845262 4.734380 5.331328 12.482712 5.328027 32 H 2.100639 2.150680 6.335913 9.550283 1.081672 33 H 3.230915 2.150446 6.104126 12.182902 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893531 3.349020 7.722133 8.170941 37 H 6.824866 9.042641 4.066019 5.637493 8.040836 38 H 7.996020 10.236482 5.828108 3.490162 9.043066 39 H 6.581245 8.608245 4.881062 3.490926 7.422794 40 H 5.110972 7.163619 2.511485 5.648211 6.181743 41 H 4.071543 4.329648 4.902119 10.586247 4.387269 42 H 6.986708 5.958499 8.262183 14.807140 6.900441 43 H 6.627053 5.915868 7.425732 14.613901 6.837917 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762868 46 H 5.591405 6.853682 2.959013 9.579965 6.576259 47 H 6.617915 7.836974 3.472763 10.541400 7.685211 48 H 6.028815 6.809965 4.157434 11.270751 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732664 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.282000 8.883465 8.850534 8.888886 9.227826 20 C 7.321858 5.299508 5.225499 4.916064 5.463556 21 C 8.296080 6.323460 6.462048 6.129623 6.763635 22 C 9.167535 7.399496 7.522734 7.323845 7.871838 23 C 9.170495 7.597958 7.554991 7.514543 7.902720 24 C 8.299197 6.772822 6.532831 6.569519 6.830927 25 C 7.332772 5.582690 5.284211 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688099 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493840 5.048851 4.347037 5.135733 5.138075 30 C 4.199793 4.366736 3.844403 4.425716 4.666134 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365947 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081205 5.685941 5.840074 4.953262 5.697629 37 H 8.535384 6.468693 6.753621 6.299212 7.052409 38 H 9.998896 8.254134 8.482636 8.257795 8.857622 39 H 8.556067 7.242478 6.880333 7.045018 7.164368 40 H 6.799395 5.117493 4.578749 4.582176 4.735837 41 H 3.864719 3.802703 2.723000 3.875160 3.838158 42 H 5.317819 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830260 6.574603 11.406287 7.713077 32 H 6.759474 7.928175 7.032810 8.803441 7.107660 33 H 5.676759 7.563829 7.156549 11.194111 8.009237 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026897 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079772 4.953016 9.799768 6.063343 45 H 2.559328 3.872743 3.486411 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532626 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949004 7.849216 6.649387 27 C 8.626737 9.520292 9.268235 8.057032 6.988829 28 C 10.013034 10.904583 10.627078 9.395074 8.353980 29 C 10.780086 11.772773 11.621963 10.443727 9.319235 30 C 10.267459 11.363522 11.376711 10.291145 9.073513 31 C 8.911922 10.034645 10.110672 9.076482 7.823900 32 H 7.867488 8.299755 8.023398 7.273158 6.785169 33 H 9.013155 9.971213 10.031266 9.140899 8.092057 34 H 5.029532 5.920312 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305163 6.340690 42 H 11.858645 12.838867 12.658544 11.460491 10.359560 43 H 11.003388 12.152331 12.248317 11.207790 9.956584 44 H 7.008899 8.164281 8.484997 7.726833 6.498061 45 H 5.334531 6.432035 6.740162 6.042637 4.862030 46 H 6.414540 7.393459 7.255442 6.088993 4.861680 47 H 6.811016 7.960331 8.092215 7.109943 5.798125 48 H 7.817978 8.910326 8.888741 7.764262 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506529 5.411243 6.186122 6.971242 7.045933 33 H 3.029891 3.510054 3.877442 3.859460 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199671 37 H 8.272321 9.073226 10.446623 11.099607 10.462021 38 H 9.975142 10.539336 11.924621 12.764099 12.310554 39 H 8.075053 8.096462 9.378555 10.519677 10.509930 40 H 5.840165 6.067119 7.410101 8.421891 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785993 5.491127 5.257613 47 H 4.009170 4.748933 5.679552 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986975 4.937437 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733379 8.487903 5.171035 5.219397 37 H 9.082578 8.327748 9.187019 5.558397 6.815494 38 H 10.966879 9.048691 10.807326 6.942564 8.936773 39 H 9.374144 7.326307 9.422413 4.961482 8.060638 40 H 7.073693 6.437715 7.516869 2.702930 5.604248 41 H 3.371253 5.057007 4.095715 3.176298 4.531471 42 H 3.392062 7.728167 4.621492 6.934235 6.071579 43 H 2.137780 7.850295 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683801 3.641946 2.564583 45 H 4.096523 4.613902 3.792832 2.552915 3.055819 46 H 4.260038 7.310675 6.159209 2.615241 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764835 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731757 9.991242 7.242785 5.377126 42 H 11.087191 12.184130 13.834679 11.494201 9.442587 43 H 9.715103 11.114756 13.068667 11.478340 9.188126 44 H 5.965652 7.011466 8.965215 8.253505 6.074776 45 H 4.771476 5.428493 7.244064 6.627511 4.575441 46 H 5.813914 6.860717 8.424548 6.308428 3.967544 47 H 5.432661 7.011771 8.900368 7.515204 5.116872 48 H 6.732062 8.111575 9.907311 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773146 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845064 48 H 3.563138 5.188304 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574337779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030264800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000014 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2428 95. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000002992 -0.000001921 2 9 -0.000000531 -0.000001592 -0.000000912 3 9 0.000002065 0.000002615 0.000001317 4 8 0.000000585 0.000000712 0.000000467 5 7 -0.000001859 0.000000574 0.000000879 6 7 -0.000002474 0.000001580 0.000001285 7 7 -0.000002798 0.000002321 0.000001903 8 7 0.000000453 -0.000000879 -0.000000618 9 7 0.000000191 0.000001977 0.000001302 10 6 -0.000002708 0.000002142 0.000001899 11 6 -0.000002455 0.000001046 0.000001075 12 6 -0.000001380 -0.000000221 0.000000079 13 6 0.000000087 -0.000000209 -0.000000115 14 6 0.000000761 -0.000001289 -0.000000979 15 6 0.000002301 -0.000001212 -0.000001198 16 6 0.000000436 -0.000001590 -0.000001050 17 6 -0.000000322 -0.000002579 -0.000001475 18 6 0.000000047 -0.000001363 -0.000000990 19 6 -0.000000048 0.000001502 0.000000751 20 6 0.000000023 -0.000000670 -0.000000465 21 6 -0.000000677 -0.000001072 -0.000000462 22 6 -0.000000704 -0.000000349 -0.000000107 23 6 0.000000211 0.000000668 0.000000453 24 6 0.000000817 0.000001111 0.000000622 25 6 0.000000789 0.000000433 0.000000131 26 6 0.000000516 0.000000157 -0.000000025 27 6 0.000001070 0.000001260 0.000000657 28 6 0.000001597 0.000001534 0.000000654 29 6 0.000001074 0.000000849 0.000000360 30 6 0.000000378 -0.000000219 -0.000000195 31 6 0.000000262 -0.000000606 -0.000000397 32 1 -0.000002998 0.000003065 0.000002482 33 1 -0.000002297 0.000000682 0.000000811 34 1 0.000000519 0.000000525 0.000000090 35 1 0.000000375 -0.000002005 -0.000001324 36 1 -0.000000738 -0.000003133 -0.000001870 37 1 -0.000001300 -0.000001883 -0.000000963 38 1 -0.000001241 -0.000000662 -0.000000213 39 1 0.000001379 0.000001967 0.000000984 40 1 0.000001340 0.000000718 0.000000235 41 1 0.000001461 0.000001835 0.000000902 42 1 0.000001371 0.000001121 0.000000450 43 1 0.000000161 -0.000000834 -0.000000565 44 1 -0.000001816 -0.000001040 -0.000000284 45 1 -0.000001711 -0.000000654 -0.000000144 46 1 0.000002706 -0.000000436 -0.000000750 47 1 0.000002735 -0.000001925 -0.000001703 48 1 0.000002594 -0.000000978 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000036 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 5.00D-12 DEPred=-7.38D-12 R=-6.78D-01 Trust test=-6.78D-01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.17823397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 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2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.199372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984555 6.706574 2 9 0 -2.013902 10.796829 2.824172 3 9 0 2.464209 9.475788 0.054674 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082888 11.160496 5.095213 6 7 0 2.109123 10.876168 5.923589 7 7 0 2.699906 12.491236 4.453090 8 7 0 -0.529462 7.361487 6.476717 9 7 0 3.814897 4.263608 11.912354 10 6 0 3.051025 11.701016 5.500409 11 6 0 1.453076 12.115824 4.224252 12 6 0 -0.144419 10.404218 5.144750 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099896 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296831 8.062142 18 6 0 -0.888186 7.035689 7.764749 19 6 0 3.015963 4.735903 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089887 6.417052 10.052481 22 6 0 0.857213 5.852471 10.892011 23 6 0 2.034410 5.315568 10.349295 24 6 0 2.251702 5.350597 8.964500 25 6 0 1.295017 5.914489 8.134174 26 6 0 0.063127 9.644428 2.769077 27 6 0 1.203936 9.323243 2.033703 28 6 0 1.350976 9.800098 0.739054 29 6 0 0.394707 10.599310 0.128556 30 6 0 -0.748834 10.926075 0.851646 31 6 0 -0.893632 10.448153 2.145099 32 1 0 4.024542 11.737361 5.970469 33 1 0 0.791200 12.502597 3.462570 34 1 0 0.849606 7.941606 5.352549 35 1 0 -2.242407 8.956951 4.125579 36 1 0 -2.739530 7.104576 8.979822 37 1 0 -0.985663 6.851645 10.484769 38 1 0 0.697432 5.832001 11.965093 39 1 0 3.163596 4.934117 8.548904 40 1 0 1.454389 5.936729 7.061482 41 1 0 1.972788 8.705778 2.481422 42 1 0 0.543984 10.955173 -0.885128 43 1 0 -1.529222 11.547653 0.425439 44 1 0 -0.975079 11.057003 4.874434 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498538 6.482911 3.651310 47 1 0 -2.273884 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414370 3.857459 5.491204 2.828172 0.000000 6 N 5.918657 5.158684 6.044114 3.047592 1.349150 7 N 7.604256 5.267293 5.338028 4.417395 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352091 9 N 9.344814 12.619546 13.022893 8.918359 10.074937 10 C 7.199027 5.799421 5.912023 3.990902 2.080843 11 C 6.558819 3.964834 5.037615 3.754201 1.344717 12 C 4.052415 3.005694 5.794463 2.422955 1.442461 13 C 4.016652 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302498 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293920 19 C 8.184068 11.505281 12.133928 7.885543 9.078201 20 C 3.979944 7.583908 9.423987 4.683237 5.988809 21 C 4.700435 8.667914 10.762686 5.995804 6.960615 22 C 6.075046 9.888377 11.539442 6.874207 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916688 24 C 6.290303 9.249890 9.820762 5.529110 7.077601 25 C 4.973005 7.936140 8.906637 4.399948 6.066372 26 C 5.254861 2.375945 3.627894 2.357729 2.957919 27 C 6.423559 3.626400 2.351194 2.647352 3.572534 28 C 7.602523 4.082106 1.346418 4.033787 4.571507 29 C 7.848566 3.620325 2.355970 4.946637 5.045415 30 C 6.926739 2.346904 3.614158 4.797022 4.627961 31 C 5.594081 1.355625 4.073139 3.684588 3.621773 32 H 7.994047 6.873616 6.522728 4.708324 3.122847 33 H 6.728633 3.344517 4.855336 4.247140 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237576 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214659 10.599991 6.001381 6.793493 37 H 4.426876 8.677932 11.294893 6.499531 7.203638 38 H 6.776609 10.749758 12.580015 7.892975 8.702683 39 H 7.115645 9.692803 9.657529 5.724739 7.417892 40 H 4.911217 7.321503 7.914546 3.567112 5.593922 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008083 43 H 7.368715 2.559799 4.514153 5.767061 5.364681 44 H 4.108322 2.313097 6.128542 3.364951 2.072362 45 H 3.472944 3.844871 6.735550 2.717478 2.046571 46 H 4.221827 4.646544 5.538138 2.604294 5.144469 47 H 3.518546 4.379209 6.626846 3.933374 5.938469 48 H 4.646104 3.475039 4.927576 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429567 6.390478 0.000000 9 N 9.083002 11.161437 7.616853 0.000000 10 C 1.321603 1.358164 5.710041 9.849445 0.000000 11 C 2.203381 1.322076 5.622079 11.240213 2.086644 12 C 2.430592 3.595027 3.343741 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327122 6.707393 16 C 4.711089 6.398082 1.304306 8.879927 5.968641 17 C 5.997133 8.001863 2.305017 7.760174 7.317595 18 C 5.207976 7.321508 1.376174 6.856096 6.512288 19 C 8.153577 10.291405 6.471179 1.163359 9.006868 20 C 5.575661 7.805375 2.454857 5.389448 6.798387 21 C 6.462748 8.719623 3.724415 4.831541 7.648984 22 C 7.175655 9.430186 4.867732 3.509057 8.251524 23 C 7.107231 9.311194 5.075045 2.592278 8.082026 24 C 6.308677 8.458276 4.238822 3.509268 7.277820 25 C 5.492515 7.666661 2.858267 4.832168 6.595769 26 C 3.956543 4.229990 4.394267 11.252934 4.540623 27 C 4.285109 4.257645 5.156892 11.401963 4.591687 28 C 5.349029 4.780784 6.511809 12.710872 5.401310 29 C 6.049652 5.253087 7.185871 13.809298 6.093159 30 C 5.821943 5.226273 6.663021 13.695086 6.053962 31 C 4.845278 4.734398 5.331327 12.482713 5.328047 32 H 2.100639 2.150681 6.335891 9.550232 1.081672 33 H 3.230915 2.150446 6.104118 12.182879 3.146765 34 H 3.244091 4.993173 1.871395 8.084037 4.359045 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861115 8.893530 3.349020 7.722134 8.170930 37 H 6.824869 9.042652 4.066022 5.637492 8.040838 38 H 7.996016 10.236479 5.828110 3.490161 9.043056 39 H 6.581198 8.608179 4.881061 3.490927 7.422729 40 H 5.110923 7.163559 2.511483 5.648211 6.181682 41 H 4.071572 4.329650 4.902118 10.586251 4.387291 42 H 6.986740 5.958529 8.262181 14.807143 6.900480 43 H 6.627073 5.915898 7.425731 14.613902 6.837946 44 H 3.262779 3.967376 4.052496 10.891575 4.125059 45 H 2.527668 4.201174 2.745721 9.134520 3.762863 46 H 5.591409 6.853674 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028824 6.809968 4.157436 11.270757 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732670 4.781259 3.914684 4.691801 18 C 6.620000 4.331809 4.226515 3.661933 4.345186 19 C 10.281975 8.883463 8.850535 8.888888 9.227831 20 C 7.321845 5.299509 5.225501 4.916065 5.463558 21 C 8.296082 6.323471 6.462056 6.129625 6.763635 22 C 9.167532 7.399504 7.522740 7.323847 7.871839 23 C 9.170473 7.597956 7.554992 7.514545 7.902724 24 C 8.299160 6.772811 6.532826 6.569519 6.830934 25 C 7.332737 5.582678 5.284205 5.209737 5.523345 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688093 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493850 5.048854 4.347037 5.135730 5.138070 30 C 4.199807 4.366738 3.844403 4.425715 4.666132 31 C 3.551203 3.092113 2.557070 3.118738 3.625005 32 H 3.131285 4.454135 5.157499 6.596031 7.552776 33 H 1.080664 2.847510 3.526870 4.801230 5.821443 34 H 4.365928 2.663780 1.921353 2.471824 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685949 5.840076 4.953261 5.697624 37 H 8.535402 6.468714 6.753634 6.299216 7.052406 38 H 9.998902 8.254148 8.482646 8.257798 8.857621 39 H 8.556015 7.242460 6.880324 7.045017 7.164377 40 H 6.799344 5.117470 4.578736 4.582174 4.735847 41 H 3.864708 3.802707 2.723001 3.875157 3.838152 42 H 5.317831 6.094004 5.431359 6.189482 6.109389 43 H 4.862911 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193518 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988886 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933822 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713078 32 H 6.759462 7.928156 7.032785 8.803392 7.107627 33 H 5.676760 7.563840 7.156548 11.194090 8.009229 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215541 6.611655 2.942283 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359003 5.079785 4.953023 9.799768 6.063348 45 H 2.559325 3.872748 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517692 5.050028 47 H 2.702896 4.532620 4.420898 9.432840 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967895 8.999532 8.949005 7.849211 6.649381 27 C 8.626745 9.520299 9.268237 8.057027 6.988823 28 C 10.013042 10.904590 10.627080 9.395070 8.353975 29 C 10.780093 11.772780 11.621965 10.443722 9.319229 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911929 10.034651 10.110673 9.076478 7.823894 32 H 7.867467 8.299728 8.023352 7.273097 6.785114 33 H 9.013163 9.971215 10.031249 9.140865 8.092026 34 H 5.029539 5.920319 5.767782 4.661050 3.470595 35 H 6.797985 8.064121 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173973 8.951194 8.567424 7.305158 6.340684 42 H 11.858652 12.838874 12.658546 11.460487 10.359554 43 H 11.003395 12.152337 12.248318 11.207786 9.956579 44 H 7.008914 8.164293 8.484999 7.726825 6.498053 45 H 5.334543 6.432044 6.740162 6.042627 4.862018 46 H 6.414540 7.393461 7.255447 6.089002 4.861688 47 H 6.811011 7.960329 8.092219 7.109952 5.798135 48 H 7.817979 8.910327 8.888746 7.764269 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506550 5.411276 6.186166 6.971285 7.045967 33 H 3.029877 3.510029 3.877420 3.859451 3.416731 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199673 37 H 8.272334 9.073238 10.446636 11.099620 10.462032 38 H 9.975152 10.539347 11.924633 12.764110 12.310564 39 H 8.075044 8.096452 9.378545 10.519668 10.509921 40 H 5.840153 6.067105 7.410088 8.421879 8.264976 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465036 5.683900 6.108660 5.413907 46 H 3.330014 3.685452 4.785986 5.491122 5.257611 47 H 4.009168 4.748928 5.679545 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362700 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986964 4.937416 0.000000 35 H 2.822265 7.099926 4.713168 3.478063 0.000000 36 H 7.829450 8.733360 8.487919 5.171037 5.219397 37 H 9.082590 8.327742 9.187044 5.558408 6.815498 38 H 10.966888 9.048672 10.807338 6.942573 8.936775 39 H 9.374135 7.326233 9.422364 4.961473 8.060636 40 H 7.073682 6.437649 7.516822 2.702914 5.604245 41 H 3.371253 5.057038 4.095685 3.176298 4.531468 42 H 3.392062 7.728216 4.621484 6.934235 6.071577 43 H 2.137780 7.850328 3.939599 6.552772 4.572899 44 H 2.797607 5.163370 2.683812 3.641946 2.564590 45 H 4.096521 4.613896 3.792837 2.552914 3.055813 46 H 4.260037 7.310676 6.159193 2.615243 3.063802 47 H 4.433247 8.530170 6.745737 3.861946 2.517265 48 H 3.079504 7.764846 5.621629 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731769 9.991253 7.242774 5.377111 42 H 11.087191 12.184142 13.834690 11.494192 9.442576 43 H 9.715105 11.114768 13.068676 11.478331 9.188116 44 H 5.965666 7.011491 8.965232 8.253489 6.074759 45 H 4.771481 5.428515 7.244079 6.627494 4.575419 46 H 5.813910 6.860715 8.424548 6.308439 3.967557 47 H 5.432653 7.011761 8.900363 7.515218 5.116888 48 H 6.732058 8.111574 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539573 7.164290 6.067818 1.773145 0.000000 46 H 3.523808 6.455018 6.092632 4.758722 4.400693 47 H 4.916953 6.925601 6.014275 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573681568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029608881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000012 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 943. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 943. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1394 610. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 -0.000003041 -0.000001846 2 9 -0.000000482 -0.000001619 -0.000000955 3 9 0.000002158 0.000002610 0.000001264 4 8 0.000000645 0.000000783 0.000000258 5 7 -0.000002179 0.000000793 0.000000728 6 7 -0.000002056 0.000001324 0.000001287 7 7 -0.000002837 0.000002027 0.000001807 8 7 0.000000409 -0.000000888 -0.000000652 9 7 0.000000100 0.000002014 0.000001213 10 6 -0.000002739 0.000002423 0.000002023 11 6 -0.000002371 0.000001201 0.000001214 12 6 -0.000001467 -0.000000485 -0.000000028 13 6 0.000000200 -0.000000127 -0.000000150 14 6 0.000000743 -0.000001330 -0.000000938 15 6 0.000002301 -0.000001088 -0.000001068 16 6 0.000000318 -0.000001661 -0.000001143 17 6 -0.000000424 -0.000002500 -0.000001615 18 6 0.000000008 -0.000001396 -0.000000803 19 6 0.000000184 0.000001405 0.000000939 20 6 0.000000036 -0.000000664 -0.000000380 21 6 -0.000000715 -0.000001005 -0.000000600 22 6 -0.000000567 -0.000000404 -0.000000140 23 6 0.000000005 0.000000745 0.000000481 24 6 0.000000786 0.000001110 0.000000560 25 6 0.000000782 0.000000392 0.000000119 26 6 0.000000482 0.000000184 0.000000064 27 6 0.000001267 0.000001238 0.000000519 28 6 0.000001340 0.000001585 0.000000835 29 6 0.000001151 0.000000841 0.000000315 30 6 0.000000516 -0.000000255 -0.000000261 31 6 0.000000052 -0.000000507 -0.000000351 32 1 -0.000003013 0.000003064 0.000002453 33 1 -0.000002306 0.000000688 0.000000855 34 1 0.000000593 0.000000380 0.000000296 35 1 0.000000329 -0.000001981 -0.000001334 36 1 -0.000000646 -0.000003143 -0.000001868 37 1 -0.000001292 -0.000001850 -0.000000965 38 1 -0.000001222 -0.000000647 -0.000000203 39 1 0.000001376 0.000001935 0.000001001 40 1 0.000001321 0.000000718 0.000000202 41 1 0.000001448 0.000001834 0.000000919 42 1 0.000001352 0.000001117 0.000000496 43 1 0.000000137 -0.000000840 -0.000000553 44 1 -0.000001858 -0.000001016 -0.000000383 45 1 -0.000001714 -0.000000587 -0.000000056 46 1 0.000002716 -0.000000444 -0.000000757 47 1 0.000002721 -0.000001960 -0.000001719 48 1 0.000002600 -0.000000974 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000032 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -1.50D-11 DEPred=-7.20D-12 R= 2.08D+00 Trust test= 2.08D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.88902726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.599945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464224 9.475800 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923566 7 7 0 2.699881 12.491259 4.453075 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263593 11.912351 10 6 0 3.051020 11.701030 5.500381 11 6 0 1.453051 12.115841 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201391 7.296837 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089879 6.417067 10.052484 22 6 0 0.857220 5.852483 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251689 5.350570 8.964498 25 6 0 1.295005 5.914466 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323246 2.033710 28 6 0 1.350987 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024545 11.737378 5.970427 33 1 0 0.791161 12.502619 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104585 8.979827 37 1 0 -0.985646 6.851676 10.484773 38 1 0 0.697447 5.832026 11.965097 39 1 0 3.163574 4.934074 8.548900 40 1 0 1.454369 5.936693 7.061480 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 -0.975085 11.056994 4.874438 45 1 0 -0.276058 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495023 3.601593 48 1 0 -1.346511 7.412870 2.400685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414366 3.857453 5.491192 2.828179 0.000000 6 N 5.918665 5.158677 6.044078 3.047587 1.349151 7 N 7.604252 5.267276 5.338010 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074953 10 C 7.199032 5.799408 5.911986 3.990906 2.080843 11 C 6.558810 3.964820 5.037615 3.754219 1.344717 12 C 4.052409 3.005696 5.794458 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744834 3.802889 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250792 17 C 1.714922 6.302495 9.520255 4.940033 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293927 19 C 8.184067 11.505281 12.133924 7.885541 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988820 21 C 4.700435 8.667909 10.762679 5.995796 6.960613 22 C 6.075047 9.888373 11.539435 6.874200 7.863138 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249894 9.820766 5.529115 7.077628 25 C 4.973003 7.936145 8.906643 4.399955 6.066399 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045401 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994057 6.873603 6.522678 4.708324 3.122848 33 H 6.728616 3.344502 4.855361 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793492 37 H 4.426877 8.677922 11.294882 6.499520 7.203624 38 H 6.776610 10.749751 12.580003 7.892966 8.702677 39 H 7.115644 9.692811 9.657538 5.724749 7.417929 40 H 4.911214 7.321512 7.914559 3.567128 5.593961 41 H 6.561619 4.514828 2.592975 2.248644 3.694512 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368714 2.559799 4.514153 5.767060 5.364669 44 H 4.108307 2.313099 6.128542 3.364951 2.072361 45 H 3.472942 3.844877 6.735544 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144472 47 H 3.518553 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927585 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083027 11.161476 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849484 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711099 6.398088 1.304306 8.879927 5.968651 17 C 5.997146 8.001867 2.305017 7.760174 7.317608 18 C 5.207993 7.321522 1.376173 6.856095 6.512307 19 C 8.153602 10.291441 6.471178 1.163359 9.006906 20 C 5.575682 7.805397 2.454857 5.389448 6.798414 21 C 6.462757 8.719631 3.724413 4.831541 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251543 23 C 7.107256 9.311227 5.075044 2.592278 8.082061 24 C 6.308714 8.458324 4.238823 3.509268 7.277869 25 C 5.492551 7.666705 2.858268 4.832167 6.595815 26 C 3.956525 4.229982 4.394268 11.252932 4.540606 27 C 4.285081 4.257635 5.156893 11.401960 4.591662 28 C 5.348998 4.780765 6.511810 12.710868 5.401276 29 C 6.049622 5.253061 7.185872 13.809296 6.093125 30 C 5.821920 5.226248 6.663021 13.695084 6.053934 31 C 4.845262 4.734380 5.331328 12.482712 5.328027 32 H 2.100639 2.150680 6.335913 9.550282 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893532 3.349020 7.722133 8.170942 37 H 6.824868 9.042643 4.066019 5.637492 8.040838 38 H 7.996021 10.236484 5.828108 3.490162 9.043067 39 H 6.581243 8.608242 4.881062 3.490926 7.422791 40 H 5.110970 7.163617 2.511485 5.648211 6.181740 41 H 4.071543 4.329648 4.902119 10.586247 4.387269 42 H 6.986709 5.958499 8.262183 14.807140 6.900442 43 H 6.627053 5.915869 7.425732 14.613901 6.837918 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762868 46 H 5.591405 6.853682 2.959013 9.579966 6.576259 47 H 6.617915 7.836974 3.472763 10.541400 7.685211 48 H 6.028815 6.809965 4.157434 11.270751 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732664 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.282000 8.883465 8.850534 8.888886 9.227826 20 C 7.321858 5.299508 5.225500 4.916065 5.463556 21 C 8.296081 6.323461 6.462049 6.129623 6.763635 22 C 9.167536 7.399497 7.522734 7.323845 7.871838 23 C 9.170495 7.597958 7.554992 7.514543 7.902720 24 C 8.299196 6.772822 6.532831 6.569519 6.830927 25 C 7.332771 5.582690 5.284211 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493840 5.048851 4.347037 5.135733 5.138075 30 C 4.199793 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685942 5.840074 4.953262 5.697628 37 H 8.535385 6.468695 6.753622 6.299212 7.052409 38 H 9.998898 8.254135 8.482637 8.257795 8.857622 39 H 8.556065 7.242477 6.880333 7.045018 7.164368 40 H 6.799392 5.117491 4.578748 4.582176 4.735837 41 H 3.864719 3.802703 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715528 10.201820 6.704984 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830260 6.574603 11.406287 7.713077 32 H 6.759474 7.928175 7.032810 8.803440 7.107660 33 H 5.676759 7.563829 7.156549 11.194110 8.009237 34 H 2.412190 4.131127 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824475 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048593 9.603846 13.824027 10.567394 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079773 4.953016 9.799768 6.063343 45 H 2.559328 3.872744 3.486411 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532626 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189070 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999525 8.949004 7.849216 6.649387 27 C 8.626738 9.520292 9.268235 8.057031 6.988829 28 C 10.013035 10.904583 10.627078 9.395074 8.353980 29 C 10.780086 11.772774 11.621963 10.443726 9.319234 30 C 10.267460 11.363522 11.376711 10.291145 9.073512 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867489 8.299756 8.023397 7.273155 6.785167 33 H 9.013156 9.971214 10.031266 9.140898 8.092056 34 H 5.029533 5.920313 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305162 6.340690 42 H 11.858646 12.838867 12.658544 11.460491 10.359559 43 H 11.003389 12.152332 12.248317 11.207790 9.956584 44 H 7.008900 8.164282 8.484998 7.726833 6.498060 45 H 5.334532 6.432035 6.740162 6.042637 4.862029 46 H 6.414540 7.393459 7.255442 6.088994 4.861680 47 H 6.811016 7.960331 8.092215 7.109943 5.798126 48 H 7.817978 8.910326 8.888741 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506529 5.411244 6.186122 6.971243 7.045934 33 H 3.029891 3.510054 3.877441 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199672 37 H 8.272322 9.073227 10.446624 11.099608 10.462021 38 H 9.975143 10.539336 11.924622 12.764100 12.310555 39 H 8.075053 8.096461 9.378554 10.519677 10.509929 40 H 5.840164 6.067118 7.410101 8.421890 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937437 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829449 8.733380 8.487904 5.171036 5.219397 37 H 9.082579 8.327750 9.187021 5.558398 6.815495 38 H 10.966880 9.048692 10.807328 6.942565 8.936773 39 H 9.374144 7.326304 9.422411 4.961481 8.060638 40 H 7.073692 6.437712 7.516866 2.702929 5.604247 41 H 3.371253 5.057008 4.095715 3.176298 4.531471 42 H 3.392062 7.728168 4.621492 6.934235 6.071579 43 H 2.137780 7.850295 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683801 3.641946 2.564584 45 H 4.096523 4.613902 3.792832 2.552915 3.055819 46 H 4.260037 7.310675 6.159208 2.615241 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079504 7.764835 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307958 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731757 9.991242 7.242784 5.377125 42 H 11.087191 12.184131 13.834679 11.494200 9.442587 43 H 9.715103 11.114757 13.068668 11.478339 9.188125 44 H 5.965653 7.011467 8.965216 8.253504 6.074774 45 H 4.771477 5.428495 7.244065 6.627510 4.575440 46 H 5.813914 6.860717 8.424548 6.308428 3.967545 47 H 5.432660 7.011770 8.900368 7.515205 5.116873 48 H 6.732062 8.111575 9.907311 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845064 48 H 3.563138 5.188304 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574277906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030204938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000012 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2960 2758. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000242 -0.000002996 -0.000001911 2 9 -0.000000537 -0.000001593 -0.000000905 3 9 0.000002058 0.000002616 0.000001323 4 8 0.000000604 0.000000717 0.000000461 5 7 -0.000001928 0.000000602 0.000000822 6 7 -0.000002402 0.000001540 0.000001359 7 7 -0.000002865 0.000002266 0.000001914 8 7 0.000000482 -0.000000897 -0.000000592 9 7 0.000000134 0.000002011 0.000001251 10 6 -0.000002705 0.000002193 0.000001859 11 6 -0.000002361 0.000001108 0.000001060 12 6 -0.000001411 -0.000000261 0.000000068 13 6 0.000000086 -0.000000219 -0.000000103 14 6 0.000000769 -0.000001284 -0.000000984 15 6 0.000002298 -0.000001218 -0.000001197 16 6 0.000000397 -0.000001580 -0.000001062 17 6 -0.000000294 -0.000002583 -0.000001496 18 6 0.000000032 -0.000001369 -0.000000956 19 6 0.000000233 0.000001336 0.000000999 20 6 0.000000022 -0.000000665 -0.000000465 21 6 -0.000000680 -0.000001065 -0.000000527 22 6 -0.000000860 -0.000000273 -0.000000056 23 6 0.000000099 0.000000732 0.000000362 24 6 0.000000829 0.000001122 0.000000442 25 6 0.000000732 0.000000460 0.000000137 26 6 0.000000512 0.000000160 -0.000000014 27 6 0.000001097 0.000001255 0.000000638 28 6 0.000001586 0.000001546 0.000000643 29 6 0.000001080 0.000000840 0.000000371 30 6 0.000000394 -0.000000222 -0.000000211 31 6 0.000000245 -0.000000586 -0.000000405 32 1 -0.000003005 0.000003058 0.000002486 33 1 -0.000002297 0.000000669 0.000000826 34 1 0.000000512 0.000000523 0.000000099 35 1 0.000000371 -0.000002000 -0.000001323 36 1 -0.000000735 -0.000003129 -0.000001880 37 1 -0.000001286 -0.000001890 -0.000000958 38 1 -0.000001221 -0.000000674 -0.000000182 39 1 0.000001412 0.000001948 0.000000996 40 1 0.000001350 0.000000711 0.000000248 41 1 0.000001460 0.000001833 0.000000907 42 1 0.000001369 0.000001120 0.000000456 43 1 0.000000161 -0.000000836 -0.000000562 44 1 -0.000001821 -0.000001031 -0.000000291 45 1 -0.000001709 -0.000000661 -0.000000131 46 1 0.000002708 -0.000000436 -0.000000748 47 1 0.000002734 -0.000001924 -0.000001702 48 1 0.000002594 -0.000000975 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000034 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 4.55D-11 DEPred=-6.60D-12 R=-6.89D+00 Trust test=-6.89D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.96929188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -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 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.562874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984555 6.706574 2 9 0 -2.013902 10.796829 2.824172 3 9 0 2.464209 9.475788 0.054674 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082888 11.160496 5.095213 6 7 0 2.109123 10.876169 5.923588 7 7 0 2.699905 12.491237 4.453089 8 7 0 -0.529462 7.361487 6.476718 9 7 0 3.814897 4.263607 11.912354 10 6 0 3.051025 11.701016 5.500408 11 6 0 1.453075 12.115824 4.224252 12 6 0 -0.144419 10.404218 5.144750 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099896 3.447590 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296831 8.062142 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015963 4.735903 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089887 6.417052 10.052481 22 6 0 0.857213 5.852471 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251702 5.350597 8.964500 25 6 0 1.295017 5.914489 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203936 9.323243 2.033703 28 6 0 1.350976 9.800098 0.739054 29 6 0 0.394707 10.599310 0.128556 30 6 0 -0.748834 10.926075 0.851646 31 6 0 -0.893632 10.448153 2.145099 32 1 0 4.024542 11.737362 5.970467 33 1 0 0.791199 12.502598 3.462569 34 1 0 0.849606 7.941606 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739530 7.104575 8.979822 37 1 0 -0.985663 6.851645 10.484769 38 1 0 0.697432 5.832000 11.965093 39 1 0 3.163596 4.934117 8.548904 40 1 0 1.454389 5.936730 7.061482 41 1 0 1.972788 8.705778 2.481422 42 1 0 0.543984 10.955173 -0.885128 43 1 0 -1.529222 11.547653 0.425439 44 1 0 -0.975079 11.057003 4.874434 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498538 6.482911 3.651310 47 1 0 -2.273884 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414370 3.857459 5.491204 2.828172 0.000000 6 N 5.918658 5.158683 6.044113 3.047592 1.349151 7 N 7.604256 5.267292 5.338027 4.417396 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022894 8.918359 10.074938 10 C 7.199028 5.799420 5.912022 3.990902 2.080843 11 C 6.558820 3.964833 5.037614 3.754202 1.344717 12 C 4.052416 3.005694 5.794463 2.422955 1.442461 13 C 4.016653 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302498 9.520254 4.940034 5.875124 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078202 20 C 3.979944 7.583908 9.423987 4.683237 5.988810 21 C 4.700435 8.667914 10.762687 5.995804 6.960616 22 C 6.075046 9.888377 11.539443 6.874207 7.863138 23 C 6.759568 10.151874 11.111768 6.676145 7.916689 24 C 6.290302 9.249889 9.820762 5.529110 7.077602 25 C 4.973005 7.936140 8.906637 4.399948 6.066373 26 C 5.254861 2.375945 3.627894 2.357729 2.957919 27 C 6.423560 3.626400 2.351194 2.647352 3.572534 28 C 7.602523 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045414 30 C 6.926739 2.346904 3.614158 4.797022 4.627960 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994048 6.873615 6.522727 4.708324 3.122847 33 H 6.728633 3.344516 4.855336 4.247140 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237576 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214659 10.599991 6.001381 6.793494 37 H 4.426876 8.677932 11.294894 6.499532 7.203639 38 H 6.776609 10.749758 12.580015 7.892976 8.702684 39 H 7.115645 9.692803 9.657528 5.724739 7.417892 40 H 4.911217 7.321503 7.914546 3.567111 5.593922 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008082 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108322 2.313097 6.128543 3.364951 2.072362 45 H 3.472945 3.844871 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538138 2.604294 5.144469 47 H 3.518546 4.379209 6.626847 3.933374 5.938469 48 H 4.646104 3.475039 4.927576 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429568 6.390479 0.000000 9 N 9.083003 11.161439 7.616853 0.000000 10 C 1.321603 1.358164 5.710042 9.849447 0.000000 11 C 2.203381 1.322076 5.622080 11.240215 2.086644 12 C 2.430592 3.595027 3.343741 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466941 10.019127 5.691196 15 C 5.704540 6.833469 3.156241 10.327122 6.707393 16 C 4.711090 6.398082 1.304307 8.879928 5.968642 17 C 5.997134 8.001864 2.305017 7.760174 7.317596 18 C 5.207977 7.321509 1.376173 6.856096 6.512289 19 C 8.153579 10.291407 6.471179 1.163359 9.006870 20 C 5.575662 7.805376 2.454857 5.389449 6.798389 21 C 6.462749 8.719625 3.724415 4.831541 7.648986 22 C 7.175656 9.430188 4.867732 3.509057 8.251526 23 C 7.107232 9.311196 5.075045 2.592278 8.082028 24 C 6.308678 8.458277 4.238822 3.509269 7.277821 25 C 5.492516 7.666662 2.858267 4.832168 6.595771 26 C 3.956542 4.229989 4.394267 11.252934 4.540623 27 C 4.285108 4.257644 5.156892 11.401964 4.591686 28 C 5.349029 4.780783 6.511809 12.710872 5.401309 29 C 6.049651 5.253086 7.185871 13.809298 6.093158 30 C 5.821942 5.226272 6.663021 13.695086 6.053961 31 C 4.845278 4.734397 5.331327 12.482713 5.328046 32 H 2.100639 2.150681 6.335892 9.550235 1.081672 33 H 3.230915 2.150446 6.104118 12.182880 3.146765 34 H 3.244092 4.993173 1.871395 8.084037 4.359045 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861117 8.893531 3.349020 7.722134 8.170931 37 H 6.824871 9.042653 4.066022 5.637492 8.040840 38 H 7.996017 10.236481 5.828110 3.490161 9.043059 39 H 6.581198 8.608180 4.881061 3.490927 7.422730 40 H 5.110924 7.163560 2.511483 5.648211 6.181683 41 H 4.071571 4.329649 4.902118 10.586251 4.387291 42 H 6.986739 5.958527 8.262182 14.807143 6.900478 43 H 6.627073 5.915896 7.425731 14.613903 6.837945 44 H 3.262780 3.967376 4.052496 10.891575 4.125059 45 H 2.527668 4.201174 2.745721 9.134520 3.762863 46 H 5.591409 6.853675 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472766 10.541406 7.685211 48 H 6.028824 6.809968 4.157436 11.270757 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162907 4.732670 4.781259 3.914684 4.691801 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281977 8.883463 8.850535 8.888888 9.227831 20 C 7.321846 5.299509 5.225501 4.916065 5.463558 21 C 8.296083 6.323471 6.462056 6.129625 6.763635 22 C 9.167533 7.399505 7.522740 7.323847 7.871839 23 C 9.170474 7.597956 7.554992 7.514545 7.902724 24 C 8.299160 6.772811 6.532826 6.569519 6.830934 25 C 7.332737 5.582678 5.284205 5.209737 5.523345 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688093 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493849 5.048854 4.347037 5.135730 5.138070 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092113 2.557070 3.118737 3.625005 32 H 3.131285 4.454135 5.157499 6.596031 7.552776 33 H 1.080664 2.847510 3.526870 4.801230 5.821443 34 H 4.365929 2.663780 1.921353 2.471824 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081213 5.685949 5.840077 4.953261 5.697624 37 H 8.535403 6.468714 6.753634 6.299216 7.052406 38 H 9.998903 8.254148 8.482646 8.257798 8.857621 39 H 8.556016 7.242459 6.880323 7.045017 7.164377 40 H 6.799345 5.117470 4.578736 4.582174 4.735847 41 H 3.864708 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109389 43 H 4.862910 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193518 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988886 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148603 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704985 27 C 4.868738 7.214201 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201988 7.933822 12.641439 9.044799 31 C 4.514053 6.830262 6.574604 11.406288 7.713078 32 H 6.759462 7.928158 7.032787 8.803395 7.107629 33 H 5.676760 7.563840 7.156548 11.194091 8.009230 34 H 2.412188 4.131128 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359003 5.079785 4.953023 9.799768 6.063348 45 H 2.559325 3.872748 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517692 5.050028 47 H 2.702896 4.532620 4.420898 9.432840 5.596719 48 H 3.435155 5.726814 5.396809 10.189075 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967895 8.999532 8.949006 7.849211 6.649381 27 C 8.626745 9.520299 9.268237 8.057027 6.988823 28 C 10.013042 10.904590 10.627080 9.395069 8.353975 29 C 10.780093 11.772780 11.621965 10.443722 9.319229 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911929 10.034651 10.110673 9.076478 7.823894 32 H 7.867470 8.299730 8.023354 7.273099 6.785116 33 H 9.013164 9.971216 10.031250 9.140866 8.092027 34 H 5.029540 5.920319 5.767782 4.661050 3.470595 35 H 6.797985 8.064121 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173973 8.951194 8.567424 7.305158 6.340684 42 H 11.858652 12.838874 12.658546 11.460487 10.359554 43 H 11.003395 12.152337 12.248318 11.207786 9.956579 44 H 7.008914 8.164293 8.484999 7.726825 6.498053 45 H 5.334543 6.432045 6.740162 6.042627 4.862018 46 H 6.414540 7.393461 7.255447 6.089002 4.861688 47 H 6.811011 7.960329 8.092219 7.109952 5.798135 48 H 7.817979 8.910327 8.888746 7.764269 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506549 5.411275 6.186164 6.971283 7.045966 33 H 3.029877 3.510030 3.877420 3.859450 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271802 8.289872 9.586884 10.019058 9.199673 37 H 8.272334 9.073239 10.446636 11.099620 10.462033 38 H 9.975153 10.539347 11.924633 12.764110 12.310564 39 H 8.075044 8.096452 9.378545 10.519668 10.509921 40 H 5.840153 6.067105 7.410088 8.421879 8.264976 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465036 5.683900 6.108660 5.413907 46 H 3.330014 3.685452 4.785986 5.491122 5.257611 47 H 4.009168 4.748928 5.679545 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362699 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986964 4.937417 0.000000 35 H 2.822265 7.099926 4.713168 3.478063 0.000000 36 H 7.829451 8.733362 8.487919 5.171037 5.219397 37 H 9.082590 8.327744 9.187045 5.558408 6.815498 38 H 10.966889 9.048675 10.807339 6.942573 8.936775 39 H 9.374135 7.326235 9.422365 4.961473 8.060636 40 H 7.073682 6.437651 7.516822 2.702914 5.604245 41 H 3.371253 5.057038 4.095686 3.176298 4.531468 42 H 3.392062 7.728214 4.621484 6.934235 6.071577 43 H 2.137780 7.850326 3.939598 6.552772 4.572899 44 H 2.797607 5.163371 2.683812 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055813 46 H 4.260037 7.310677 6.159193 2.615243 3.063802 47 H 4.433247 8.530171 6.745736 3.861946 2.517265 48 H 3.079504 7.764846 5.621629 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731770 9.991254 7.242774 5.377111 42 H 11.087191 12.184142 13.834690 11.494192 9.442576 43 H 9.715105 11.114768 13.068676 11.478331 9.188116 44 H 5.965666 7.011491 8.965232 8.253489 6.074759 45 H 4.771482 5.428515 7.244080 6.627494 4.575419 46 H 5.813910 6.860715 8.424548 6.308439 3.967557 47 H 5.432653 7.011761 8.900363 7.515218 5.116889 48 H 6.732058 8.111574 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539573 7.164290 6.067818 1.773145 0.000000 46 H 3.523808 6.455018 6.092632 4.758722 4.400693 47 H 4.916953 6.925601 6.014275 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573360959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029288260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000012 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3619 723. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000183 -0.000003041 -0.000001844 2 9 -0.000000484 -0.000001618 -0.000000957 3 9 0.000002159 0.000002610 0.000001263 4 8 0.000000643 0.000000784 0.000000264 5 7 -0.000002190 0.000000766 0.000000757 6 7 -0.000002076 0.000001336 0.000001269 7 7 -0.000002802 0.000002038 0.000001831 8 7 0.000000405 -0.000000881 -0.000000673 9 7 0.000000109 0.000002008 0.000001222 10 6 -0.000002743 0.000002428 0.000002003 11 6 -0.000002374 0.000001183 0.000001215 12 6 -0.000001454 -0.000000469 -0.000000024 13 6 0.000000190 -0.000000121 -0.000000152 14 6 0.000000746 -0.000001326 -0.000000938 15 6 0.000002299 -0.000001095 -0.000001074 16 6 0.000000327 -0.000001663 -0.000001140 17 6 -0.000000430 -0.000002501 -0.000001609 18 6 0.000000002 -0.000001391 -0.000000809 19 6 0.000000101 0.000001454 0.000000867 20 6 0.000000044 -0.000000668 -0.000000376 21 6 -0.000000698 -0.000001016 -0.000000590 22 6 -0.000000516 -0.000000429 -0.000000152 23 6 0.000000015 0.000000740 0.000000479 24 6 0.000000788 0.000001101 0.000000628 25 6 0.000000792 0.000000388 0.000000135 26 6 0.000000484 0.000000181 0.000000057 27 6 0.000001252 0.000001239 0.000000533 28 6 0.000001352 0.000001580 0.000000829 29 6 0.000001146 0.000000844 0.000000314 30 6 0.000000506 -0.000000253 -0.000000254 31 6 0.000000066 -0.000000516 -0.000000352 32 1 -0.000003015 0.000003063 0.000002454 33 1 -0.000002318 0.000000696 0.000000842 34 1 0.000000591 0.000000382 0.000000290 35 1 0.000000333 -0.000001985 -0.000001333 36 1 -0.000000652 -0.000003142 -0.000001865 37 1 -0.000001296 -0.000001848 -0.000000962 38 1 -0.000001221 -0.000000646 -0.000000213 39 1 0.000001366 0.000001940 0.000001005 40 1 0.000001323 0.000000717 0.000000198 41 1 0.000001448 0.000001835 0.000000919 42 1 0.000001353 0.000001118 0.000000492 43 1 0.000000138 -0.000000840 -0.000000554 44 1 -0.000001852 -0.000001019 -0.000000377 45 1 -0.000001711 -0.000000588 -0.000000065 46 1 0.000002716 -0.000000444 -0.000000757 47 1 0.000002722 -0.000001959 -0.000001718 48 1 0.000002600 -0.000000974 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000031 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -1.18D-11 DEPred=-6.56D-12 R= 1.80D+00 Trust test= 1.80D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.77720698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642908D-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 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 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D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.133932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464224 9.475800 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082882 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923566 7 7 0 2.699882 12.491258 4.453075 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263593 11.912351 10 6 0 3.051021 11.701030 5.500382 11 6 0 1.453051 12.115841 4.224252 12 6 0 -0.144420 10.404215 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519712 7.874379 5.800287 17 6 0 -2.201391 7.296836 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089880 6.417066 10.052484 22 6 0 0.857220 5.852482 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251690 5.350571 8.964498 25 6 0 1.295006 5.914466 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203944 9.323246 2.033710 28 6 0 1.350987 9.800104 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024545 11.737377 5.970428 33 1 0 0.791162 12.502618 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104584 8.979827 37 1 0 -0.985647 6.851675 10.484773 38 1 0 0.697446 5.832025 11.965097 39 1 0 3.163575 4.934076 8.548900 40 1 0 1.454370 5.936695 7.061480 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 -0.975085 11.056995 4.874438 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273880 6.495023 3.601593 48 1 0 -1.346511 7.412870 2.400685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414366 3.857453 5.491192 2.828178 0.000000 6 N 5.918665 5.158677 6.044079 3.047587 1.349151 7 N 7.604252 5.267277 5.338010 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074953 10 C 7.199032 5.799409 5.911987 3.990906 2.080843 11 C 6.558810 3.964821 5.037615 3.754219 1.344717 12 C 4.052409 3.005696 5.794459 2.422956 1.442461 13 C 4.016651 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744833 3.802889 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250792 17 C 1.714922 6.302495 9.520255 4.940033 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293927 19 C 8.184067 11.505282 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667909 10.762679 5.995797 6.960613 22 C 6.075047 9.888373 11.539435 6.874201 7.863138 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249894 9.820766 5.529115 7.077628 25 C 4.973003 7.936144 8.906642 4.399955 6.066399 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926739 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994057 6.873603 6.522679 4.708324 3.122848 33 H 6.728616 3.344502 4.855360 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793492 37 H 4.426877 8.677922 11.294882 6.499520 7.203625 38 H 6.776610 10.749752 12.580004 7.892967 8.702678 39 H 7.115644 9.692811 9.657537 5.724749 7.417928 40 H 4.911214 7.321512 7.914558 3.567127 5.593960 41 H 6.561619 4.514828 2.592975 2.248644 3.694512 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368714 2.559799 4.514153 5.767060 5.364669 44 H 4.108308 2.313099 6.128542 3.364951 2.072361 45 H 3.472942 3.844877 6.735544 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144471 47 H 3.518553 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390494 0.000000 9 N 9.083026 11.161475 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849483 0.000000 11 C 2.203381 1.322076 5.622091 11.240238 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711099 6.398087 1.304306 8.879927 5.968651 17 C 5.997146 8.001868 2.305017 7.760174 7.317608 18 C 5.207993 7.321522 1.376173 6.856096 6.512307 19 C 8.153601 10.291440 6.471179 1.163359 9.006905 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462757 8.719631 3.724413 4.831542 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251543 23 C 7.107255 9.311226 5.075044 2.592278 8.082061 24 C 6.308712 8.458323 4.238823 3.509268 7.277868 25 C 5.492550 7.666704 2.858268 4.832168 6.595814 26 C 3.956525 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257635 5.156893 11.401960 4.591662 28 C 5.348998 4.780765 6.511810 12.710868 5.401277 29 C 6.049623 5.253061 7.185872 13.809296 6.093125 30 C 5.821921 5.226248 6.663021 13.695084 6.053934 31 C 4.845263 4.734380 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550280 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993190 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861128 8.893532 3.349020 7.722133 8.170942 37 H 6.824868 9.042643 4.066019 5.637493 8.040839 38 H 7.996022 10.236484 5.828108 3.490162 9.043068 39 H 6.581241 8.608240 4.881062 3.490926 7.422789 40 H 5.110968 7.163615 2.511485 5.648211 6.181738 41 H 4.071544 4.329648 4.902119 10.586247 4.387270 42 H 6.986709 5.958500 8.262183 14.807140 6.900443 43 H 6.627054 5.915870 7.425732 14.613901 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762868 46 H 5.591405 6.853682 2.959013 9.579966 6.576259 47 H 6.617915 7.836974 3.472763 10.541401 7.685211 48 H 6.028815 6.809965 4.157434 11.270751 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732665 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227827 20 C 7.321857 5.299508 5.225500 4.916065 5.463556 21 C 8.296081 6.323461 6.462049 6.129623 6.763635 22 C 9.167536 7.399497 7.522735 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299195 6.772821 6.532831 6.569518 6.830928 25 C 7.332769 5.582689 5.284210 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081207 5.685942 5.840074 4.953262 5.697628 37 H 8.535386 6.468696 6.753623 6.299212 7.052408 38 H 9.998898 8.254136 8.482637 8.257795 8.857622 39 H 8.556063 7.242476 6.880332 7.045018 7.164369 40 H 6.799391 5.117490 4.578748 4.582176 4.735838 41 H 3.864719 3.802703 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715528 10.201820 6.704984 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201986 7.933821 12.641437 9.044799 31 C 4.514053 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928175 7.032809 8.803439 7.107659 33 H 5.676759 7.563830 7.156549 11.194110 8.009237 34 H 2.412190 4.131127 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824475 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048593 9.603846 13.824027 10.567394 43 H 6.510146 8.765873 8.639110 13.541960 9.826087 44 H 3.358996 5.079774 4.953016 9.799768 6.063343 45 H 2.559328 3.872745 3.486412 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532625 4.420900 9.432836 5.596719 48 H 3.435155 5.726816 5.396808 10.189070 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999526 8.949004 7.849216 6.649386 27 C 8.626738 9.520292 9.268235 8.057031 6.988829 28 C 10.013035 10.904583 10.627078 9.395073 8.353980 29 C 10.780086 11.772774 11.621963 10.443726 9.319234 30 C 10.267460 11.363523 11.376711 10.291145 9.073512 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867489 8.299755 8.023396 7.273154 6.785165 33 H 9.013156 9.971214 10.031265 9.140897 8.092055 34 H 5.029533 5.920313 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261549 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305162 6.340690 42 H 11.858646 12.838868 12.658544 11.460491 10.359559 43 H 11.003389 12.152332 12.248317 11.207790 9.956583 44 H 7.008901 8.164282 8.484998 7.726832 6.498060 45 H 5.334532 6.432036 6.740162 6.042636 4.862029 46 H 6.414540 7.393459 7.255443 6.088994 4.861681 47 H 6.811015 7.960331 8.092215 7.109944 5.798126 48 H 7.817978 8.910326 8.888742 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411244 6.186123 6.971243 7.045935 33 H 3.029890 3.510053 3.877441 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199672 37 H 8.272322 9.073227 10.446625 11.099609 10.462022 38 H 9.975143 10.539337 11.924622 12.764100 12.310556 39 H 8.075052 8.096461 9.378554 10.519676 10.509929 40 H 5.840164 6.067118 7.410100 8.421890 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491126 5.257613 47 H 4.009170 4.748933 5.679551 6.002379 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829449 8.733380 8.487904 5.171036 5.219397 37 H 9.082579 8.327750 9.187022 5.558398 6.815495 38 H 10.966880 9.048692 10.807328 6.942565 8.936773 39 H 9.374143 7.326302 9.422409 4.961481 8.060638 40 H 7.073692 6.437710 7.516865 2.702928 5.604247 41 H 3.371253 5.057008 4.095714 3.176298 4.531471 42 H 3.392062 7.728169 4.621492 6.934235 6.071579 43 H 2.137780 7.850296 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792832 2.552915 3.055818 46 H 4.260037 7.310675 6.159208 2.615241 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079504 7.764835 5.621637 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731758 9.991243 7.242784 5.377124 42 H 11.087191 12.184131 13.834680 11.494200 9.442586 43 H 9.715103 11.114758 13.068668 11.478339 9.188125 44 H 5.965654 7.011468 8.965217 8.253503 6.074774 45 H 4.771477 5.428495 7.244066 6.627509 4.575439 46 H 5.813914 6.860717 8.424548 6.308429 3.967545 47 H 5.432660 7.011770 8.900368 7.515206 5.116873 48 H 6.732061 8.111575 9.907311 8.017846 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845064 48 H 3.563138 5.188303 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574143229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030070268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3072 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3421 1023. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000248 -0.000002990 -0.000001921 2 9 -0.000000528 -0.000001595 -0.000000910 3 9 0.000002067 0.000002614 0.000001316 4 8 0.000000595 0.000000717 0.000000467 5 7 -0.000001877 0.000000592 0.000000860 6 7 -0.000002457 0.000001561 0.000001301 7 7 -0.000002813 0.000002301 0.000001895 8 7 0.000000453 -0.000000878 -0.000000620 9 7 0.000000191 0.000001977 0.000001300 10 6 -0.000002706 0.000002166 0.000001895 11 6 -0.000002442 0.000001061 0.000001079 12 6 -0.000001387 -0.000000239 0.000000068 13 6 0.000000079 -0.000000210 -0.000000117 14 6 0.000000765 -0.000001283 -0.000000976 15 6 0.000002298 -0.000001215 -0.000001195 16 6 0.000000429 -0.000001599 -0.000001048 17 6 -0.000000316 -0.000002579 -0.000001487 18 6 0.000000049 -0.000001366 -0.000000981 19 6 -0.000000047 0.000001501 0.000000755 20 6 0.000000025 -0.000000666 -0.000000473 21 6 -0.000000672 -0.000001075 -0.000000463 22 6 -0.000000699 -0.000000349 -0.000000108 23 6 0.000000205 0.000000671 0.000000450 24 6 0.000000812 0.000001110 0.000000623 25 6 0.000000789 0.000000432 0.000000134 26 6 0.000000516 0.000000159 -0.000000021 27 6 0.000001078 0.000001259 0.000000654 28 6 0.000001587 0.000001540 0.000000655 29 6 0.000001081 0.000000846 0.000000359 30 6 0.000000382 -0.000000221 -0.000000199 31 6 0.000000255 -0.000000600 -0.000000393 32 1 -0.000002995 0.000003063 0.000002485 33 1 -0.000002292 0.000000678 0.000000822 34 1 0.000000519 0.000000523 0.000000096 35 1 0.000000373 -0.000002003 -0.000001323 36 1 -0.000000741 -0.000003132 -0.000001867 37 1 -0.000001302 -0.000001880 -0.000000962 38 1 -0.000001240 -0.000000660 -0.000000214 39 1 0.000001377 0.000001965 0.000000984 40 1 0.000001340 0.000000715 0.000000236 41 1 0.000001460 0.000001835 0.000000903 42 1 0.000001370 0.000001121 0.000000452 43 1 0.000000160 -0.000000834 -0.000000565 44 1 -0.000001819 -0.000001038 -0.000000289 45 1 -0.000001710 -0.000000658 -0.000000142 46 1 0.000002705 -0.000000435 -0.000000750 47 1 0.000002734 -0.000001926 -0.000001703 48 1 0.000002594 -0.000000977 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000033 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 6.37D-12 DEPred=-6.13D-12 R=-1.04D+00 Trust test=-1.04D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.76289651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.892739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984555 6.706574 2 9 0 -2.013902 10.796829 2.824172 3 9 0 2.464209 9.475789 0.054674 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082888 11.160496 5.095213 6 7 0 2.109123 10.876168 5.923588 7 7 0 2.699905 12.491236 4.453089 8 7 0 -0.529462 7.361487 6.476718 9 7 0 3.814897 4.263608 11.912354 10 6 0 3.051025 11.701015 5.500408 11 6 0 1.453075 12.115824 4.224252 12 6 0 -0.144419 10.404217 5.144750 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376701 7.099896 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296830 8.062142 18 6 0 -0.888186 7.035689 7.764749 19 6 0 3.015963 4.735903 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089887 6.417052 10.052481 22 6 0 0.857213 5.852472 10.892011 23 6 0 2.034410 5.315568 10.349295 24 6 0 2.251702 5.350597 8.964500 25 6 0 1.295017 5.914489 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203936 9.323243 2.033703 28 6 0 1.350976 9.800098 0.739054 29 6 0 0.394707 10.599310 0.128556 30 6 0 -0.748834 10.926075 0.851646 31 6 0 -0.893632 10.448153 2.145099 32 1 0 4.024543 11.737361 5.970467 33 1 0 0.791199 12.502598 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242407 8.956951 4.125579 36 1 0 -2.739530 7.104575 8.979822 37 1 0 -0.985663 6.851646 10.484769 38 1 0 0.697432 5.832001 11.965093 39 1 0 3.163595 4.934117 8.548904 40 1 0 1.454389 5.936729 7.061482 41 1 0 1.972788 8.705778 2.481422 42 1 0 0.543984 10.955174 -0.885128 43 1 0 -1.529222 11.547653 0.425439 44 1 0 -0.975079 11.057003 4.874434 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498538 6.482911 3.651310 47 1 0 -2.273884 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414370 3.857459 5.491204 2.828172 0.000000 6 N 5.918658 5.158683 6.044113 3.047592 1.349151 7 N 7.604256 5.267292 5.338027 4.417396 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352091 9 N 9.344814 12.619545 13.022893 8.918358 10.074937 10 C 7.199028 5.799420 5.912022 3.990902 2.080843 11 C 6.558820 3.964834 5.037615 3.754202 1.344717 12 C 4.052416 3.005694 5.794462 2.422955 1.442461 13 C 4.016653 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302498 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293920 19 C 8.184068 11.505281 12.133928 7.885543 9.078201 20 C 3.979944 7.583908 9.423987 4.683237 5.988809 21 C 4.700435 8.667914 10.762686 5.995803 6.960615 22 C 6.075046 9.888377 11.539442 6.874207 7.863137 23 C 6.759568 10.151873 11.111768 6.676145 7.916689 24 C 6.290302 9.249889 9.820762 5.529110 7.077601 25 C 4.973005 7.936140 8.906637 4.399948 6.066373 26 C 5.254861 2.375945 3.627894 2.357729 2.957919 27 C 6.423560 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045414 30 C 6.926739 2.346904 3.614158 4.797022 4.627960 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994048 6.873615 6.522726 4.708324 3.122847 33 H 6.728633 3.344517 4.855337 4.247141 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237576 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214659 10.599991 6.001381 6.793494 37 H 4.426876 8.677931 11.294893 6.499531 7.203638 38 H 6.776609 10.749758 12.580015 7.892975 8.702683 39 H 7.115645 9.692803 9.657529 5.724739 7.417892 40 H 4.911217 7.321503 7.914546 3.567112 5.593923 41 H 6.561618 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008082 43 H 7.368715 2.559799 4.514153 5.767061 5.364681 44 H 4.108322 2.313097 6.128542 3.364951 2.072362 45 H 3.472945 3.844871 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538138 2.604294 5.144469 47 H 3.518545 4.379209 6.626847 3.933374 5.938469 48 H 4.646104 3.475038 4.927576 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429568 6.390478 0.000000 9 N 9.083002 11.161438 7.616853 0.000000 10 C 1.321603 1.358164 5.710042 9.849446 0.000000 11 C 2.203381 1.322076 5.622080 11.240214 2.086644 12 C 2.430592 3.595027 3.343741 9.959102 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327122 6.707393 16 C 4.711090 6.398082 1.304306 8.879927 5.968642 17 C 5.997134 8.001864 2.305017 7.760174 7.317596 18 C 5.207977 7.321509 1.376173 6.856096 6.512288 19 C 8.153577 10.291405 6.471179 1.163359 9.006869 20 C 5.575662 7.805376 2.454857 5.389448 6.798388 21 C 6.462748 8.719624 3.724415 4.831541 7.648984 22 C 7.175655 9.430187 4.867732 3.509057 8.251525 23 C 7.107231 9.311195 5.075045 2.592278 8.082027 24 C 6.308678 8.458277 4.238822 3.509268 7.277820 25 C 5.492515 7.666662 2.858267 4.832168 6.595770 26 C 3.956542 4.229990 4.394267 11.252934 4.540622 27 C 4.285108 4.257644 5.156892 11.401963 4.591686 28 C 5.349028 4.780783 6.511809 12.710871 5.401309 29 C 6.049651 5.253086 7.185871 13.809298 6.093158 30 C 5.821942 5.226272 6.663021 13.695085 6.053961 31 C 4.845278 4.734397 5.331327 12.482713 5.328046 32 H 2.100639 2.150681 6.335892 9.550233 1.081672 33 H 3.230915 2.150446 6.104118 12.182879 3.146765 34 H 3.244091 4.993173 1.871395 8.084037 4.359045 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861116 8.893530 3.349020 7.722134 8.170931 37 H 6.824870 9.042652 4.066022 5.637492 8.040839 38 H 7.996016 10.236479 5.828110 3.490161 9.043057 39 H 6.581198 8.608180 4.881061 3.490927 7.422730 40 H 5.110923 7.163560 2.511483 5.648211 6.181683 41 H 4.071570 4.329649 4.902118 10.586251 4.387290 42 H 6.986739 5.958527 8.262182 14.807142 6.900478 43 H 6.627073 5.915896 7.425731 14.613902 6.837945 44 H 3.262780 3.967376 4.052496 10.891575 4.125059 45 H 2.527668 4.201174 2.745721 9.134520 3.762863 46 H 5.591408 6.853675 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472766 10.541406 7.685211 48 H 6.028824 6.809968 4.157436 11.270757 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162907 4.732670 4.781259 3.914684 4.691801 18 C 6.620000 4.331809 4.226515 3.661933 4.345186 19 C 10.281976 8.883463 8.850535 8.888888 9.227831 20 C 7.321845 5.299509 5.225500 4.916065 5.463558 21 C 8.296082 6.323470 6.462056 6.129625 6.763635 22 C 9.167532 7.399504 7.522740 7.323847 7.871839 23 C 9.170474 7.597956 7.554992 7.514545 7.902724 24 C 8.299160 6.772811 6.532826 6.569519 6.830934 25 C 7.332737 5.582678 5.284205 5.209738 5.523345 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493850 5.048854 4.347037 5.135730 5.138070 30 C 4.199807 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092113 2.557070 3.118737 3.625005 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526870 4.801230 5.821443 34 H 4.365929 2.663780 1.921353 2.471824 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081213 5.685949 5.840077 4.953261 5.697624 37 H 8.535402 6.468713 6.753634 6.299216 7.052406 38 H 9.998902 8.254147 8.482645 8.257798 8.857621 39 H 8.556016 7.242459 6.880324 7.045017 7.164377 40 H 6.799345 5.117470 4.578736 4.582174 4.735847 41 H 3.864708 3.802707 2.723001 3.875157 3.838152 42 H 5.317831 6.094004 5.431359 6.189482 6.109389 43 H 4.862910 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201988 7.933822 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713077 32 H 6.759462 7.928157 7.032786 8.803393 7.107628 33 H 5.676760 7.563840 7.156548 11.194090 8.009229 34 H 2.412188 4.131128 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824477 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359003 5.079785 4.953023 9.799768 6.063348 45 H 2.559325 3.872748 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517692 5.050028 47 H 2.702896 4.532620 4.420898 9.432840 5.596720 48 H 3.435155 5.726814 5.396809 10.189075 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967895 8.999531 8.949005 7.849211 6.649381 27 C 8.626745 9.520299 9.268237 8.057027 6.988823 28 C 10.013042 10.904590 10.627080 9.395070 8.353975 29 C 10.780093 11.772780 11.621965 10.443722 9.319229 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911929 10.034651 10.110673 9.076478 7.823894 32 H 7.867468 8.299729 8.023353 7.273098 6.785115 33 H 9.013163 9.971215 10.031249 9.140866 8.092027 34 H 5.029539 5.920318 5.767781 4.661050 3.470595 35 H 6.797985 8.064120 8.383643 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173973 8.951194 8.567424 7.305158 6.340684 42 H 11.858652 12.838874 12.658546 11.460487 10.359554 43 H 11.003395 12.152337 12.248318 11.207786 9.956579 44 H 7.008914 8.164292 8.484999 7.726825 6.498053 45 H 5.334543 6.432044 6.740162 6.042627 4.862018 46 H 6.414540 7.393461 7.255448 6.089002 4.861688 47 H 6.811012 7.960329 8.092219 7.109953 5.798135 48 H 7.817979 8.910327 8.888746 7.764269 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506549 5.411275 6.186164 6.971283 7.045966 33 H 3.029877 3.510030 3.877421 3.859451 3.416731 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009176 5.062401 4.102054 36 H 7.271802 8.289872 9.586884 10.019058 9.199673 37 H 8.272333 9.073238 10.446636 11.099620 10.462032 38 H 9.975152 10.539347 11.924633 12.764109 12.310564 39 H 8.075044 8.096452 9.378545 10.519668 10.509921 40 H 5.840153 6.067106 7.410089 8.421880 8.264976 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908331 4.960762 4.031272 45 H 3.453177 4.465036 5.683900 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491122 5.257611 47 H 4.009168 4.748928 5.679545 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885784 31 32 33 34 35 31 C 0.000000 32 H 6.362699 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986964 4.937417 0.000000 35 H 2.822265 7.099926 4.713168 3.478063 0.000000 36 H 7.829451 8.733361 8.487919 5.171037 5.219397 37 H 9.082590 8.327743 9.187044 5.558408 6.815498 38 H 10.966888 9.048673 10.807338 6.942573 8.936775 39 H 9.374135 7.326234 9.422365 4.961473 8.060636 40 H 7.073682 6.437650 7.516823 2.702914 5.604245 41 H 3.371253 5.057037 4.095686 3.176298 4.531469 42 H 3.392062 7.728214 4.621484 6.934235 6.071577 43 H 2.137780 7.850326 3.939599 6.552772 4.572899 44 H 2.797607 5.163371 2.683812 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055813 46 H 4.260037 7.310676 6.159194 2.615243 3.063802 47 H 4.433247 8.530170 6.745737 3.861946 2.517265 48 H 3.079504 7.764846 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731769 9.991253 7.242774 5.377111 42 H 11.087191 12.184142 13.834689 11.494192 9.442576 43 H 9.715105 11.114768 13.068676 11.478331 9.188116 44 H 5.965667 7.011490 8.965232 8.253489 6.074759 45 H 4.771482 5.428514 7.244079 6.627494 4.575419 46 H 5.813910 6.860715 8.424549 6.308439 3.967557 47 H 5.432653 7.011761 8.900363 7.515218 5.116889 48 H 6.732058 8.111574 9.907312 8.017854 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510141 0.000000 45 H 4.539573 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092632 4.758722 4.400693 47 H 4.916953 6.925601 6.014275 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573727370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029654672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1479. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000183 -0.000003040 -0.000001844 2 9 -0.000000488 -0.000001616 -0.000000955 3 9 0.000002154 0.000002610 0.000001267 4 8 0.000000645 0.000000777 0.000000267 5 7 -0.000002176 0.000000777 0.000000748 6 7 -0.000002076 0.000001331 0.000001288 7 7 -0.000002828 0.000002039 0.000001831 8 7 0.000000416 -0.000000888 -0.000000661 9 7 0.000000103 0.000002012 0.000001217 10 6 -0.000002738 0.000002423 0.000001997 11 6 -0.000002365 0.000001190 0.000001200 12 6 -0.000001463 -0.000000467 -0.000000022 13 6 0.000000186 -0.000000130 -0.000000149 14 6 0.000000748 -0.000001325 -0.000000942 15 6 0.000002300 -0.000001095 -0.000001077 16 6 0.000000320 -0.000001657 -0.000001143 17 6 -0.000000418 -0.000002504 -0.000001608 18 6 -0.000000002 -0.000001394 -0.000000797 19 6 0.000000179 0.000001407 0.000000935 20 6 0.000000036 -0.000000664 -0.000000386 21 6 -0.000000712 -0.000001008 -0.000000591 22 6 -0.000000584 -0.000000396 -0.000000137 23 6 0.000000017 0.000000739 0.000000477 24 6 0.000000790 0.000001108 0.000000559 25 6 0.000000780 0.000000396 0.000000120 26 6 0.000000487 0.000000179 0.000000060 27 6 0.000001257 0.000001238 0.000000528 28 6 0.000001352 0.000001584 0.000000823 29 6 0.000001148 0.000000841 0.000000319 30 6 0.000000507 -0.000000253 -0.000000256 31 6 0.000000062 -0.000000511 -0.000000360 32 1 -0.000003017 0.000003062 0.000002454 33 1 -0.000002311 0.000000691 0.000000849 34 1 0.000000589 0.000000387 0.000000285 35 1 0.000000333 -0.000001983 -0.000001333 36 1 -0.000000650 -0.000003141 -0.000001873 37 1 -0.000001290 -0.000001852 -0.000000965 38 1 -0.000001222 -0.000000647 -0.000000202 39 1 0.000001377 0.000001935 0.000001000 40 1 0.000001323 0.000000717 0.000000203 41 1 0.000001450 0.000001834 0.000000919 42 1 0.000001353 0.000001117 0.000000494 43 1 0.000000139 -0.000000841 -0.000000553 44 1 -0.000001854 -0.000001017 -0.000000375 45 1 -0.000001712 -0.000000591 -0.000000060 46 1 0.000002717 -0.000000444 -0.000000756 47 1 0.000002723 -0.000001958 -0.000001717 48 1 0.000002600 -0.000000974 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000030 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -2.23D-11 DEPred=-5.89D-12 R= 3.78D+00 Trust test= 3.78D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.61681833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 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 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.694085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464224 9.475800 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082882 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923567 7 7 0 2.699882 12.491258 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263594 11.912351 10 6 0 3.051021 11.701030 5.500382 11 6 0 1.453052 12.115841 4.224252 12 6 0 -0.144419 10.404215 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519712 7.874379 5.800287 17 6 0 -2.201391 7.296836 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735892 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089880 6.417066 10.052484 22 6 0 0.857220 5.852482 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251690 5.350572 8.964498 25 6 0 1.295006 5.914467 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203944 9.323246 2.033710 28 6 0 1.350987 9.800104 0.739062 29 6 0 0.394717 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024545 11.737377 5.970428 33 1 0 0.791163 12.502618 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104584 8.979827 37 1 0 -0.985647 6.851675 10.484773 38 1 0 0.697446 5.832025 11.965097 39 1 0 3.163575 4.934077 8.548900 40 1 0 1.454371 5.936695 7.061480 41 1 0 1.972797 8.705783 2.481431 42 1 0 0.543997 10.955179 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 -0.975085 11.056995 4.874438 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498534 6.482908 3.651313 47 1 0 -2.273880 6.495023 3.601593 48 1 0 -1.346511 7.412871 2.400685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414367 3.857453 5.491192 2.828178 0.000000 6 N 5.918665 5.158677 6.044079 3.047587 1.349151 7 N 7.604252 5.267277 5.338011 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074952 10 C 7.199032 5.799409 5.911987 3.990906 2.080843 11 C 6.558811 3.964821 5.037615 3.754219 1.344717 12 C 4.052410 3.005696 5.794459 2.422956 1.442461 13 C 4.016651 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744833 3.802889 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250792 17 C 1.714922 6.302495 9.520255 4.940033 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505281 12.133924 7.885542 9.078216 20 C 3.979944 7.583908 9.423986 4.683237 5.988819 21 C 4.700435 8.667909 10.762679 5.995797 6.960613 22 C 6.075047 9.888373 11.539435 6.874201 7.863138 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249894 9.820766 5.529115 7.077627 25 C 4.973003 7.936144 8.906642 4.399954 6.066398 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926739 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994057 6.873603 6.522679 4.708324 3.122848 33 H 6.728617 3.344502 4.855360 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793492 37 H 4.426877 8.677922 11.294882 6.499520 7.203625 38 H 6.776610 10.749752 12.580004 7.892967 8.702678 39 H 7.115644 9.692811 9.657537 5.724748 7.417927 40 H 4.911214 7.321512 7.914558 3.567127 5.593959 41 H 6.561619 4.514828 2.592975 2.248644 3.694512 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368714 2.559799 4.514153 5.767060 5.364669 44 H 4.108308 2.313099 6.128542 3.364951 2.072361 45 H 3.472943 3.844877 6.735544 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144471 47 H 3.518553 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390494 0.000000 9 N 9.083026 11.161474 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849482 0.000000 11 C 2.203381 1.322076 5.622090 11.240238 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711099 6.398087 1.304306 8.879927 5.968651 17 C 5.997146 8.001868 2.305017 7.760174 7.317608 18 C 5.207992 7.321522 1.376173 6.856095 6.512306 19 C 8.153601 10.291439 6.471179 1.163359 9.006904 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462757 8.719631 3.724413 4.831541 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251543 23 C 7.107255 9.311225 5.075044 2.592278 8.082060 24 C 6.308712 8.458322 4.238823 3.509268 7.277867 25 C 5.492549 7.666703 2.858268 4.832167 6.595813 26 C 3.956525 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257636 5.156893 11.401960 4.591663 28 C 5.348998 4.780766 6.511810 12.710868 5.401277 29 C 6.049623 5.253062 7.185872 13.809296 6.093126 30 C 5.821921 5.226249 6.663021 13.695084 6.053935 31 C 4.845263 4.734381 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550280 1.081672 33 H 3.230915 2.150446 6.104126 12.182900 3.146765 34 H 3.244096 4.993190 1.871396 8.084035 4.359057 35 H 5.084490 6.084802 3.317761 10.924845 6.118859 36 H 6.861128 8.893532 3.349020 7.722133 8.170942 37 H 6.824868 9.042644 4.066019 5.637492 8.040839 38 H 7.996021 10.236484 5.828108 3.490162 9.043067 39 H 6.581240 8.608239 4.881062 3.490926 7.422788 40 H 5.110967 7.163614 2.511485 5.648211 6.181737 41 H 4.071544 4.329648 4.902119 10.586247 4.387270 42 H 6.986710 5.958500 8.262183 14.807140 6.900443 43 H 6.627054 5.915870 7.425732 14.613901 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959013 9.579966 6.576259 47 H 6.617915 7.836974 3.472764 10.541401 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732665 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281998 8.883465 8.850534 8.888886 9.227827 20 C 7.321857 5.299508 5.225500 4.916065 5.463556 21 C 8.296081 6.323461 6.462049 6.129623 6.763635 22 C 9.167536 7.399497 7.522735 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299194 6.772821 6.532830 6.569519 6.830928 25 C 7.332769 5.582689 5.284210 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666133 31 C 3.551193 3.092112 2.557070 3.118738 3.625005 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365945 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081207 5.685943 5.840074 4.953262 5.697628 37 H 8.535386 6.468696 6.753623 6.299212 7.052408 38 H 9.998898 8.254136 8.482637 8.257795 8.857622 39 H 8.556063 7.242476 6.880332 7.045017 7.164369 40 H 6.799390 5.117490 4.578748 4.582176 4.735838 41 H 3.864719 3.802703 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862894 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760442 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715528 10.201820 6.704984 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201986 7.933821 12.641437 9.044799 31 C 4.514053 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928175 7.032809 8.803438 7.107659 33 H 5.676759 7.563830 7.156549 11.194109 8.009237 34 H 2.412190 4.131127 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824475 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048593 9.603846 13.824027 10.567394 43 H 6.510146 8.765873 8.639110 13.541960 9.826087 44 H 3.358997 5.079774 4.953016 9.799768 6.063343 45 H 2.559328 3.872745 3.486412 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532625 4.420900 9.432836 5.596719 48 H 3.435155 5.726816 5.396808 10.189070 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999526 8.949004 7.849215 6.649386 27 C 8.626738 9.520292 9.268235 8.057031 6.988829 28 C 10.013035 10.904583 10.627078 9.395073 8.353979 29 C 10.780087 11.772774 11.621963 10.443726 9.319234 30 C 10.267460 11.363523 11.376711 10.291145 9.073512 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867489 8.299755 8.023395 7.273153 6.785164 33 H 9.013156 9.971214 10.031265 9.140896 8.092055 34 H 5.029533 5.920313 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261549 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305162 6.340690 42 H 11.858646 12.838868 12.658544 11.460491 10.359559 43 H 11.003389 12.152332 12.248317 11.207790 9.956583 44 H 7.008901 8.164282 8.484998 7.726832 6.498060 45 H 5.334532 6.432036 6.740162 6.042636 4.862028 46 H 6.414540 7.393459 7.255443 6.088994 4.861681 47 H 6.811015 7.960331 8.092215 7.109944 5.798126 48 H 7.817978 8.910326 8.888742 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411245 6.186124 6.971244 7.045935 33 H 3.029890 3.510053 3.877441 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199672 37 H 8.272323 9.073227 10.446625 11.099609 10.462022 38 H 9.975144 10.539337 11.924622 12.764100 12.310556 39 H 8.075052 8.096460 9.378554 10.519676 10.509929 40 H 5.840164 6.067117 7.410100 8.421890 8.264985 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491126 5.257613 47 H 4.009170 4.748933 5.679551 6.002379 5.433433 48 H 2.665080 3.207652 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829449 8.733380 8.487905 5.171036 5.219397 37 H 9.082579 8.327750 9.187022 5.558398 6.815495 38 H 10.966880 9.048692 10.807328 6.942565 8.936773 39 H 9.374143 7.326301 9.422409 4.961481 8.060638 40 H 7.073691 6.437709 7.516864 2.702928 5.604247 41 H 3.371253 5.057009 4.095714 3.176298 4.531471 42 H 3.392062 7.728170 4.621492 6.934235 6.071579 43 H 2.137780 7.850296 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055818 46 H 4.260037 7.310675 6.159208 2.615241 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079504 7.764836 5.621637 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307958 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731758 9.991243 7.242783 5.377124 42 H 11.087191 12.184131 13.834680 11.494200 9.442586 43 H 9.715103 11.114758 13.068668 11.478338 9.188124 44 H 5.965654 7.011469 8.965217 8.253503 6.074773 45 H 4.771477 5.428496 7.244066 6.627509 4.575438 46 H 5.813914 6.860717 8.424548 6.308429 3.967546 47 H 5.432660 7.011770 8.900368 7.515206 5.116874 48 H 6.732061 8.111575 9.907311 8.017846 5.634452 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845064 48 H 3.563137 5.188303 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574199835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030126880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2633 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3117 1521. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000245 -0.000002994 -0.000001909 2 9 -0.000000532 -0.000001595 -0.000000905 3 9 0.000002063 0.000002615 0.000001320 4 8 0.000000609 0.000000720 0.000000460 5 7 -0.000001928 0.000000612 0.000000819 6 7 -0.000002396 0.000001533 0.000001357 7 7 -0.000002860 0.000002257 0.000001908 8 7 0.000000476 -0.000000894 -0.000000597 9 7 0.000000137 0.000002009 0.000001252 10 6 -0.000002704 0.000002201 0.000001866 11 6 -0.000002375 0.000001109 0.000001065 12 6 -0.000001409 -0.000000269 0.000000060 13 6 0.000000082 -0.000000216 -0.000000106 14 6 0.000000770 -0.000001283 -0.000000983 15 6 0.000002297 -0.000001216 -0.000001193 16 6 0.000000400 -0.000001588 -0.000001061 17 6 -0.000000295 -0.000002581 -0.000001502 18 6 0.000000036 -0.000001371 -0.000000951 19 6 0.000000217 0.000001346 0.000000986 20 6 0.000000023 -0.000000664 -0.000000467 21 6 -0.000000680 -0.000001065 -0.000000527 22 6 -0.000000844 -0.000000279 -0.000000061 23 6 0.000000102 0.000000730 0.000000367 24 6 0.000000826 0.000001120 0.000000454 25 6 0.000000734 0.000000458 0.000000138 26 6 0.000000512 0.000000160 -0.000000013 27 6 0.000001101 0.000001255 0.000000636 28 6 0.000001575 0.000001549 0.000000650 29 6 0.000001085 0.000000840 0.000000367 30 6 0.000000397 -0.000000223 -0.000000211 31 6 0.000000239 -0.000000585 -0.000000402 32 1 -0.000003004 0.000003058 0.000002486 33 1 -0.000002295 0.000000671 0.000000830 34 1 0.000000514 0.000000520 0.000000104 35 1 0.000000370 -0.000001999 -0.000001323 36 1 -0.000000734 -0.000003129 -0.000001878 37 1 -0.000001287 -0.000001888 -0.000000957 38 1 -0.000001222 -0.000000672 -0.000000184 39 1 0.000001409 0.000001948 0.000000996 40 1 0.000001349 0.000000710 0.000000247 41 1 0.000001459 0.000001834 0.000000907 42 1 0.000001369 0.000001120 0.000000457 43 1 0.000000160 -0.000000835 -0.000000562 44 1 -0.000001823 -0.000001032 -0.000000293 45 1 -0.000001709 -0.000000661 -0.000000130 46 1 0.000002708 -0.000000436 -0.000000749 47 1 0.000002734 -0.000001925 -0.000001702 48 1 0.000002594 -0.000000976 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000032 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 3.37D-11 DEPred=-5.69D-12 R=-5.91D+00 Trust test=-5.91D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.65836364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.525202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984555 6.706574 2 9 0 -2.013902 10.796829 2.824172 3 9 0 2.464209 9.475789 0.054674 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082888 11.160496 5.095213 6 7 0 2.109124 10.876169 5.923587 7 7 0 2.699904 12.491237 4.453088 8 7 0 -0.529462 7.361487 6.476718 9 7 0 3.814897 4.263607 11.912354 10 6 0 3.051025 11.701016 5.500407 11 6 0 1.453074 12.115825 4.224252 12 6 0 -0.144419 10.404217 5.144750 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099896 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296830 8.062142 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735903 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089887 6.417053 10.052481 22 6 0 0.857213 5.852472 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251702 5.350596 8.964500 25 6 0 1.295017 5.914488 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394707 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893632 10.448153 2.145099 32 1 0 4.024543 11.737362 5.970465 33 1 0 0.791197 12.502598 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739530 7.104575 8.979822 37 1 0 -0.985663 6.851646 10.484769 38 1 0 0.697432 5.832001 11.965093 39 1 0 3.163595 4.934116 8.548904 40 1 0 1.454388 5.936728 7.061482 41 1 0 1.972788 8.705778 2.481422 42 1 0 0.543984 10.955174 -0.885128 43 1 0 -1.529222 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874434 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498538 6.482911 3.651310 47 1 0 -2.273884 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414370 3.857458 5.491203 2.828172 0.000000 6 N 5.918658 5.158683 6.044112 3.047592 1.349151 7 N 7.604256 5.267291 5.338026 4.417396 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022894 8.918359 10.074938 10 C 7.199028 5.799420 5.912021 3.990902 2.080843 11 C 6.558819 3.964833 5.037614 3.754203 1.344717 12 C 4.052416 3.005694 5.794462 2.422955 1.442461 13 C 4.016653 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875124 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078202 20 C 3.979944 7.583908 9.423987 4.683237 5.988810 21 C 4.700435 8.667914 10.762686 5.995803 6.960616 22 C 6.075046 9.888377 11.539442 6.874207 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916689 24 C 6.290302 9.249890 9.820762 5.529110 7.077602 25 C 4.973005 7.936140 8.906638 4.399948 6.066373 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423560 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045414 30 C 6.926739 2.346904 3.614158 4.797022 4.627960 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994049 6.873615 6.522725 4.708324 3.122847 33 H 6.728632 3.344516 4.855337 4.247141 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237576 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214659 10.599991 6.001381 6.793494 37 H 4.426876 8.677931 11.294893 6.499531 7.203639 38 H 6.776609 10.749758 12.580015 7.892975 8.702683 39 H 7.115645 9.692803 9.657529 5.724739 7.417893 40 H 4.911216 7.321503 7.914546 3.567112 5.593924 41 H 6.561618 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008082 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108322 2.313097 6.128542 3.364951 2.072362 45 H 3.472945 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538138 2.604294 5.144469 47 H 3.518546 4.379209 6.626847 3.933374 5.938469 48 H 4.646104 3.475038 4.927576 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429568 6.390479 0.000000 9 N 9.083004 11.161440 7.616853 0.000000 10 C 1.321603 1.358164 5.710043 9.849448 0.000000 11 C 2.203381 1.322076 5.622080 11.240215 2.086644 12 C 2.430592 3.595027 3.343741 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327122 6.707393 16 C 4.711090 6.398082 1.304306 8.879928 5.968642 17 C 5.997135 8.001865 2.305017 7.760174 7.317597 18 C 5.207978 7.321510 1.376173 6.856096 6.512290 19 C 8.153579 10.291407 6.471179 1.163359 9.006871 20 C 5.575663 7.805377 2.454857 5.389449 6.798390 21 C 6.462749 8.719625 3.724415 4.831541 7.648986 22 C 7.175656 9.430188 4.867731 3.509057 8.251526 23 C 7.107233 9.311196 5.075045 2.592278 8.082028 24 C 6.308679 8.458279 4.238822 3.509269 7.277822 25 C 5.492516 7.666664 2.858267 4.832168 6.595772 26 C 3.956541 4.229989 4.394267 11.252934 4.540622 27 C 4.285107 4.257644 5.156892 11.401964 4.591685 28 C 5.349027 4.780782 6.511809 12.710872 5.401308 29 C 6.049650 5.253085 7.185871 13.809298 6.093157 30 C 5.821941 5.226271 6.663021 13.695086 6.053960 31 C 4.845277 4.734396 5.331327 12.482713 5.328046 32 H 2.100639 2.150681 6.335893 9.550236 1.081672 33 H 3.230915 2.150446 6.104118 12.182881 3.146765 34 H 3.244092 4.993174 1.871395 8.084037 4.359045 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861117 8.893531 3.349020 7.722134 8.170932 37 H 6.824871 9.042652 4.066021 5.637492 8.040840 38 H 7.996017 10.236481 5.828110 3.490161 9.043059 39 H 6.581199 8.608182 4.881061 3.490927 7.422732 40 H 5.110925 7.163562 2.511483 5.648211 6.181684 41 H 4.071570 4.329649 4.902118 10.586251 4.387290 42 H 6.986738 5.958526 8.262182 14.807143 6.900477 43 H 6.627072 5.915895 7.425731 14.613903 6.837944 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134520 3.762863 46 H 5.591409 6.853675 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472766 10.541406 7.685211 48 H 6.028824 6.809968 4.157436 11.270757 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162907 4.732670 4.781259 3.914684 4.691801 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281977 8.883463 8.850535 8.888888 9.227831 20 C 7.321846 5.299509 5.225501 4.916065 5.463558 21 C 8.296083 6.323470 6.462056 6.129625 6.763635 22 C 9.167533 7.399504 7.522740 7.323847 7.871839 23 C 9.170475 7.597956 7.554992 7.514545 7.902724 24 C 8.299161 6.772811 6.532826 6.569519 6.830934 25 C 7.332738 5.582678 5.284205 5.209737 5.523345 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493849 5.048854 4.347037 5.135730 5.138070 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092112 2.557070 3.118737 3.625005 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526870 4.801230 5.821443 34 H 4.365929 2.663780 1.921353 2.471824 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081213 5.685949 5.840077 4.953261 5.697624 37 H 8.535402 6.468713 6.753634 6.299216 7.052406 38 H 9.998903 8.254147 8.482645 8.257798 8.857621 39 H 8.556018 7.242460 6.880324 7.045017 7.164377 40 H 6.799346 5.117470 4.578736 4.582174 4.735847 41 H 3.864709 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109389 43 H 4.862909 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933822 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406288 7.713077 32 H 6.759463 7.928159 7.032787 8.803396 7.107629 33 H 5.676760 7.563840 7.156548 11.194092 8.009230 34 H 2.412189 4.131128 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332288 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639111 13.541961 9.826088 44 H 3.359003 5.079785 4.953023 9.799768 6.063347 45 H 2.559325 3.872748 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517692 5.050028 47 H 2.702896 4.532620 4.420898 9.432840 5.596720 48 H 3.435155 5.726814 5.396809 10.189075 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967895 8.999531 8.949005 7.849211 6.649381 27 C 8.626745 9.520299 9.268237 8.057027 6.988824 28 C 10.013042 10.904590 10.627080 9.395070 8.353975 29 C 10.780093 11.772780 11.621965 10.443722 9.319229 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911929 10.034651 10.110673 9.076478 7.823894 32 H 7.867470 8.299731 8.023355 7.273101 6.785117 33 H 9.013163 9.971215 10.031250 9.140867 8.092028 34 H 5.029539 5.920318 5.767781 4.661050 3.470595 35 H 6.797985 8.064120 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173973 8.951194 8.567424 7.305158 6.340684 42 H 11.858652 12.838874 12.658546 11.460487 10.359555 43 H 11.003394 12.152337 12.248318 11.207786 9.956579 44 H 7.008914 8.164292 8.484999 7.726825 6.498053 45 H 5.334543 6.432044 6.740162 6.042627 4.862018 46 H 6.414540 7.393461 7.255447 6.089002 4.861688 47 H 6.811012 7.960329 8.092219 7.109952 5.798135 48 H 7.817979 8.910327 8.888746 7.764269 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506548 5.411274 6.186162 6.971282 7.045965 33 H 3.029877 3.510031 3.877421 3.859451 3.416730 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271802 8.289872 9.586884 10.019058 9.199673 37 H 8.272333 9.073238 10.446636 11.099619 10.462032 38 H 9.975152 10.539347 11.924633 12.764109 12.310564 39 H 8.075044 8.096452 9.378546 10.519668 10.509921 40 H 5.840153 6.067106 7.410089 8.421880 8.264976 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491122 5.257611 47 H 4.009168 4.748928 5.679545 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362698 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986964 4.937417 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829451 8.733363 8.487918 5.171037 5.219397 37 H 9.082589 8.327744 9.187044 5.558408 6.815498 38 H 10.966888 9.048675 10.807338 6.942573 8.936775 39 H 9.374135 7.326236 9.422366 4.961473 8.060636 40 H 7.073682 6.437652 7.516824 2.702914 5.604245 41 H 3.371253 5.057037 4.095687 3.176298 4.531469 42 H 3.392062 7.728212 4.621484 6.934235 6.071577 43 H 2.137780 7.850325 3.939598 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055813 46 H 4.260037 7.310677 6.159194 2.615243 3.063802 47 H 4.433247 8.530171 6.745737 3.861946 2.517265 48 H 3.079504 7.764846 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731769 9.991253 7.242775 5.377111 42 H 11.087191 12.184142 13.834689 11.494192 9.442576 43 H 9.715105 11.114768 13.068676 11.478331 9.188116 44 H 5.965666 7.011490 8.965232 8.253490 6.074759 45 H 4.771482 5.428514 7.244079 6.627495 4.575419 46 H 5.813910 6.860715 8.424548 6.308439 3.967557 47 H 5.432653 7.011761 8.900363 7.515218 5.116888 48 H 6.732058 8.111574 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539573 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092632 4.758722 4.400693 47 H 4.916953 6.925601 6.014275 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573452817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029380109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2836 2429. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000183 -0.000003040 -0.000001845 2 9 -0.000000488 -0.000001616 -0.000000956 3 9 0.000002155 0.000002610 0.000001266 4 8 0.000000644 0.000000779 0.000000271 5 7 -0.000002184 0.000000765 0.000000762 6 7 -0.000002087 0.000001339 0.000001276 7 7 -0.000002809 0.000002049 0.000001839 8 7 0.000000411 -0.000000882 -0.000000674 9 7 0.000000111 0.000002008 0.000001224 10 6 -0.000002741 0.000002421 0.000001991 11 6 -0.000002367 0.000001176 0.000001202 12 6 -0.000001454 -0.000000459 -0.000000020 13 6 0.000000181 -0.000000125 -0.000000150 14 6 0.000000749 -0.000001324 -0.000000941 15 6 0.000002298 -0.000001100 -0.000001079 16 6 0.000000327 -0.000001659 -0.000001140 17 6 -0.000000424 -0.000002504 -0.000001604 18 6 -0.000000002 -0.000001391 -0.000000807 19 6 0.000000104 0.000001451 0.000000870 20 6 0.000000043 -0.000000668 -0.000000383 21 6 -0.000000697 -0.000001018 -0.000000584 22 6 -0.000000531 -0.000000421 -0.000000149 23 6 0.000000021 0.000000738 0.000000475 24 6 0.000000790 0.000001102 0.000000623 25 6 0.000000790 0.000000392 0.000000135 26 6 0.000000489 0.000000178 0.000000055 27 6 0.000001246 0.000001239 0.000000538 28 6 0.000001360 0.000001580 0.000000820 29 6 0.000001145 0.000000843 0.000000318 30 6 0.000000501 -0.000000252 -0.000000251 31 6 0.000000072 -0.000000517 -0.000000357 32 1 -0.000003015 0.000003062 0.000002456 33 1 -0.000002317 0.000000695 0.000000843 34 1 0.000000588 0.000000388 0.000000281 35 1 0.000000335 -0.000001986 -0.000001332 36 1 -0.000000656 -0.000003141 -0.000001868 37 1 -0.000001295 -0.000001850 -0.000000961 38 1 -0.000001221 -0.000000647 -0.000000212 39 1 0.000001368 0.000001940 0.000001004 40 1 0.000001324 0.000000716 0.000000199 41 1 0.000001449 0.000001834 0.000000919 42 1 0.000001353 0.000001118 0.000000491 43 1 0.000000139 -0.000000840 -0.000000554 44 1 -0.000001850 -0.000001019 -0.000000371 45 1 -0.000001711 -0.000000592 -0.000000066 46 1 0.000002716 -0.000000444 -0.000000756 47 1 0.000002723 -0.000001957 -0.000001717 48 1 0.000002600 -0.000000974 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000029 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 4.09D-12 DEPred=-5.53D-12 R=-7.41D-01 Trust test=-7.41D-01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.54856145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.351501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464223 9.475800 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082882 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923567 7 7 0 2.699883 12.491258 4.453076 8 7 0 -0.529463 7.361482 6.476718 9 7 0 3.814892 4.263594 11.912352 10 6 0 3.051021 11.701030 5.500382 11 6 0 1.453052 12.115841 4.224252 12 6 0 -0.144419 10.404215 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099893 3.447591 16 6 0 -1.519712 7.874379 5.800287 17 6 0 -2.201391 7.296836 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735892 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089880 6.417066 10.052484 22 6 0 0.857220 5.852482 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251690 5.350572 8.964498 25 6 0 1.295006 5.914467 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203944 9.323246 2.033709 28 6 0 1.350987 9.800104 0.739062 29 6 0 0.394717 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024545 11.737377 5.970429 33 1 0 0.791163 12.502618 3.462582 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104584 8.979827 37 1 0 -0.985647 6.851674 10.484773 38 1 0 0.697446 5.832025 11.965097 39 1 0 3.163576 4.934077 8.548900 40 1 0 1.454371 5.936696 7.061480 41 1 0 1.972796 8.705783 2.481431 42 1 0 0.543997 10.955179 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 -0.975085 11.056995 4.874438 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498534 6.482908 3.651313 47 1 0 -2.273880 6.495023 3.601593 48 1 0 -1.346511 7.412871 2.400685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414367 3.857453 5.491192 2.828178 0.000000 6 N 5.918665 5.158677 6.044080 3.047587 1.349151 7 N 7.604253 5.267277 5.338011 4.417409 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074952 10 C 7.199032 5.799409 5.911987 3.990906 2.080843 11 C 6.558811 3.964821 5.037615 3.754219 1.344717 12 C 4.052410 3.005696 5.794459 2.422956 1.442461 13 C 4.016651 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744833 3.802889 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250792 17 C 1.714922 6.302495 9.520255 4.940033 5.875124 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078216 20 C 3.979944 7.583908 9.423986 4.683237 5.988819 21 C 4.700435 8.667909 10.762680 5.995797 6.960613 22 C 6.075047 9.888373 11.539435 6.874201 7.863138 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249894 9.820765 5.529115 7.077627 25 C 4.973003 7.936144 8.906642 4.399954 6.066398 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926739 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994057 6.873603 6.522680 4.708324 3.122848 33 H 6.728617 3.344503 4.855360 4.247162 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793493 37 H 4.426877 8.677922 11.294882 6.499521 7.203625 38 H 6.776610 10.749752 12.580004 7.892967 8.702678 39 H 7.115644 9.692811 9.657537 5.724748 7.417927 40 H 4.911214 7.321512 7.914558 3.567126 5.593959 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368714 2.559799 4.514153 5.767060 5.364669 44 H 4.108308 2.313099 6.128542 3.364951 2.072361 45 H 3.472943 3.844877 6.735545 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144471 47 H 3.518553 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390493 0.000000 9 N 9.083026 11.161474 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849482 0.000000 11 C 2.203381 1.322076 5.622090 11.240238 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711099 6.398087 1.304306 8.879927 5.968651 17 C 5.997146 8.001868 2.305017 7.760174 7.317608 18 C 5.207992 7.321521 1.376173 6.856096 6.512306 19 C 8.153601 10.291439 6.471179 1.163359 9.006904 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462757 8.719631 3.724413 4.831542 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251543 23 C 7.107254 9.311225 5.075044 2.592278 8.082060 24 C 6.308711 8.458322 4.238823 3.509268 7.277866 25 C 5.492549 7.666703 2.858268 4.832168 6.595813 26 C 3.956526 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257636 5.156893 11.401960 4.591663 28 C 5.348999 4.780766 6.511810 12.710868 5.401278 29 C 6.049624 5.253062 7.185872 13.809296 6.093126 30 C 5.821921 5.226249 6.663021 13.695084 6.053935 31 C 4.845263 4.734381 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550279 1.081672 33 H 3.230915 2.150446 6.104126 12.182900 3.146765 34 H 3.244096 4.993190 1.871396 8.084035 4.359056 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861128 8.893532 3.349020 7.722133 8.170942 37 H 6.824869 9.042644 4.066019 5.637492 8.040839 38 H 7.996022 10.236484 5.828108 3.490162 9.043067 39 H 6.581240 8.608238 4.881062 3.490926 7.422788 40 H 5.110967 7.163613 2.511485 5.648211 6.181736 41 H 4.071544 4.329648 4.902119 10.586247 4.387270 42 H 6.986710 5.958500 8.262183 14.807140 6.900444 43 H 6.627054 5.915870 7.425732 14.613901 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959014 9.579966 6.576259 47 H 6.617915 7.836974 3.472764 10.541401 7.685211 48 H 6.028815 6.809966 4.157434 11.270752 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732665 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281998 8.883465 8.850534 8.888886 9.227827 20 C 7.321857 5.299508 5.225500 4.916065 5.463556 21 C 8.296081 6.323461 6.462049 6.129623 6.763635 22 C 9.167536 7.399497 7.522735 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299194 6.772821 6.532830 6.569519 6.830928 25 C 7.332769 5.582689 5.284210 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666133 31 C 3.551193 3.092112 2.557070 3.118738 3.625005 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365945 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081207 5.685943 5.840074 4.953262 5.697628 37 H 8.535387 6.468696 6.753623 6.299212 7.052408 38 H 9.998898 8.254136 8.482637 8.257795 8.857622 39 H 8.556062 7.242476 6.880332 7.045018 7.164369 40 H 6.799389 5.117490 4.578747 4.582176 4.735838 41 H 3.864719 3.802704 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862894 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715528 10.201820 6.704984 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201987 7.933821 12.641437 9.044799 31 C 4.514053 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928175 7.032809 8.803438 7.107659 33 H 5.676759 7.563830 7.156549 11.194109 8.009237 34 H 2.412190 4.131127 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824475 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048593 9.603846 13.824027 10.567394 43 H 6.510146 8.765873 8.639110 13.541960 9.826087 44 H 3.358997 5.079774 4.953016 9.799768 6.063343 45 H 2.559328 3.872745 3.486412 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532625 4.420900 9.432836 5.596719 48 H 3.435155 5.726816 5.396808 10.189070 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999526 8.949004 7.849215 6.649386 27 C 8.626738 9.520292 9.268235 8.057031 6.988828 28 C 10.013035 10.904583 10.627078 9.395073 8.353979 29 C 10.780087 11.772774 11.621963 10.443726 9.319234 30 C 10.267460 11.363523 11.376711 10.291145 9.073512 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867489 8.299755 8.023395 7.273152 6.785164 33 H 9.013156 9.971214 10.031265 9.140896 8.092055 34 H 5.029533 5.920313 5.767780 4.661054 3.470600 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261549 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951187 8.567421 7.305162 6.340689 42 H 11.858646 12.838868 12.658544 11.460491 10.359559 43 H 11.003389 12.152332 12.248317 11.207790 9.956583 44 H 7.008901 8.164282 8.484998 7.726832 6.498059 45 H 5.334533 6.432036 6.740162 6.042636 4.862028 46 H 6.414540 7.393459 7.255443 6.088994 4.861681 47 H 6.811015 7.960331 8.092215 7.109944 5.798127 48 H 7.817978 8.910326 8.888742 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411245 6.186124 6.971244 7.045935 33 H 3.029890 3.510053 3.877440 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199672 37 H 8.272323 9.073227 10.446625 11.099609 10.462022 38 H 9.975144 10.539337 11.924623 12.764100 12.310556 39 H 8.075052 8.096460 9.378553 10.519676 10.509929 40 H 5.840164 6.067117 7.410100 8.421890 8.264985 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491126 5.257613 47 H 4.009170 4.748933 5.679551 6.002379 5.433433 48 H 2.665080 3.207652 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829449 8.733380 8.487905 5.171036 5.219397 37 H 9.082580 8.327750 9.187022 5.558398 6.815495 38 H 10.966881 9.048692 10.807329 6.942565 8.936773 39 H 9.374143 7.326300 9.422408 4.961481 8.060638 40 H 7.073691 6.437708 7.516864 2.702928 5.604247 41 H 3.371253 5.057009 4.095713 3.176298 4.531471 42 H 3.392062 7.728170 4.621492 6.934235 6.071579 43 H 2.137780 7.850297 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055818 46 H 4.260037 7.310675 6.159208 2.615241 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079504 7.764836 5.621637 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731758 9.991243 7.242783 5.377124 42 H 11.087191 12.184132 13.834680 11.494200 9.442586 43 H 9.715103 11.114758 13.068668 11.478338 9.188124 44 H 5.965654 7.011469 8.965217 8.253503 6.074773 45 H 4.771477 5.428496 7.244066 6.627509 4.575438 46 H 5.813914 6.860717 8.424548 6.308429 3.967546 47 H 5.432660 7.011770 8.900368 7.515206 5.116874 48 H 6.732061 8.111575 9.907311 8.017846 5.634452 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455022 6.092633 4.758718 4.400694 47 H 4.916959 6.925606 6.014276 4.911068 4.845063 48 H 3.563137 5.188303 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574101482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030028529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000002990 -0.000001917 2 9 -0.000000526 -0.000001596 -0.000000909 3 9 0.000002071 0.000002614 0.000001314 4 8 0.000000600 0.000000719 0.000000465 5 7 -0.000001889 0.000000601 0.000000849 6 7 -0.000002439 0.000001553 0.000001309 7 7 -0.000002818 0.000002285 0.000001891 8 7 0.000000454 -0.000000879 -0.000000623 9 7 0.000000189 0.000001978 0.000001298 10 6 -0.000002706 0.000002177 0.000001897 11 6 -0.000002437 0.000001072 0.000001083 12 6 -0.000001390 -0.000000251 0.000000061 13 6 0.000000079 -0.000000208 -0.000000117 14 6 0.000000767 -0.000001282 -0.000000975 15 6 0.000002297 -0.000001213 -0.000001192 16 6 0.000000423 -0.000001601 -0.000001050 17 6 -0.000000317 -0.000002577 -0.000001494 18 6 0.000000046 -0.000001368 -0.000000971 19 6 -0.000000043 0.000001500 0.000000759 20 6 0.000000025 -0.000000665 -0.000000473 21 6 -0.000000673 -0.000001075 -0.000000467 22 6 -0.000000694 -0.000000350 -0.000000110 23 6 0.000000200 0.000000673 0.000000450 24 6 0.000000811 0.000001109 0.000000623 25 6 0.000000788 0.000000432 0.000000135 26 6 0.000000514 0.000000159 -0.000000020 27 6 0.000001086 0.000001258 0.000000648 28 6 0.000001576 0.000001543 0.000000661 29 6 0.000001085 0.000000845 0.000000358 30 6 0.000000387 -0.000000222 -0.000000201 31 6 0.000000246 -0.000000596 -0.000000392 32 1 -0.000002996 0.000003062 0.000002484 33 1 -0.000002292 0.000000679 0.000000825 34 1 0.000000521 0.000000519 0.000000102 35 1 0.000000372 -0.000002002 -0.000001323 36 1 -0.000000738 -0.000003132 -0.000001867 37 1 -0.000001302 -0.000001879 -0.000000961 38 1 -0.000001240 -0.000000660 -0.000000214 39 1 0.000001377 0.000001964 0.000000984 40 1 0.000001340 0.000000715 0.000000235 41 1 0.000001459 0.000001836 0.000000903 42 1 0.000001369 0.000001121 0.000000454 43 1 0.000000159 -0.000000835 -0.000000564 44 1 -0.000001822 -0.000001037 -0.000000291 45 1 -0.000001709 -0.000000657 -0.000000139 46 1 0.000002706 -0.000000436 -0.000000750 47 1 0.000002734 -0.000001927 -0.000001703 48 1 0.000002594 -0.000000977 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000031 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -5.46D-12 DEPred=-5.35D-12 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.53412732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.139103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984555 6.706574 2 9 0 -2.013902 10.796828 2.824172 3 9 0 2.464210 9.475789 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082888 11.160496 5.095213 6 7 0 2.109124 10.876168 5.923587 7 7 0 2.699904 12.491237 4.453089 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814897 4.263608 11.912354 10 6 0 3.051025 11.701016 5.500407 11 6 0 1.453074 12.115825 4.224252 12 6 0 -0.144419 10.404217 5.144750 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099896 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296830 8.062142 18 6 0 -0.888186 7.035689 7.764749 19 6 0 3.015962 4.735903 11.210895 20 6 0 0.111701 6.450425 8.664227 21 6 0 -0.089887 6.417053 10.052481 22 6 0 0.857214 5.852472 10.892011 23 6 0 2.034410 5.315568 10.349295 24 6 0 2.251702 5.350596 8.964500 25 6 0 1.295016 5.914488 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893632 10.448153 2.145099 32 1 0 4.024543 11.737362 5.970465 33 1 0 0.791197 12.502599 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739530 7.104575 8.979822 37 1 0 -0.985662 6.851647 10.484769 38 1 0 0.697433 5.832003 11.965093 39 1 0 3.163595 4.934115 8.548904 40 1 0 1.454388 5.936728 7.061482 41 1 0 1.972789 8.705778 2.481423 42 1 0 0.543984 10.955174 -0.885128 43 1 0 -1.529222 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874434 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498538 6.482911 3.651310 47 1 0 -2.273884 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414370 3.857459 5.491203 2.828172 0.000000 6 N 5.918658 5.158683 6.044111 3.047592 1.349151 7 N 7.604256 5.267292 5.338026 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619545 13.022893 8.918358 10.074937 10 C 7.199028 5.799420 5.912020 3.990902 2.080843 11 C 6.558819 3.964833 5.037615 3.754203 1.344717 12 C 4.052416 3.005694 5.794462 2.422955 1.442461 13 C 4.016653 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078202 20 C 3.979944 7.583908 9.423987 4.683237 5.988810 21 C 4.700435 8.667913 10.762686 5.995803 6.960615 22 C 6.075046 9.888377 11.539442 6.874206 7.863137 23 C 6.759568 10.151873 11.111768 6.676145 7.916689 24 C 6.290302 9.249890 9.820762 5.529110 7.077602 25 C 4.973005 7.936140 8.906638 4.399948 6.066374 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423560 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045414 30 C 6.926739 2.346904 3.614158 4.797022 4.627960 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994049 6.873615 6.522724 4.708324 3.122847 33 H 6.728632 3.344516 4.855338 4.247142 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237576 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214659 10.599991 6.001381 6.793494 37 H 4.426876 8.677931 11.294893 6.499531 7.203638 38 H 6.776609 10.749757 12.580014 7.892975 8.702682 39 H 7.115645 9.692803 9.657529 5.724739 7.417893 40 H 4.911216 7.321504 7.914547 3.567112 5.593924 41 H 6.561618 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008082 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108322 2.313097 6.128542 3.364951 2.072362 45 H 3.472945 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538139 2.604294 5.144469 47 H 3.518546 4.379209 6.626847 3.933374 5.938469 48 H 4.646104 3.475038 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429568 6.390479 0.000000 9 N 9.083003 11.161439 7.616853 0.000000 10 C 1.321603 1.358164 5.710042 9.849447 0.000000 11 C 2.203381 1.322076 5.622080 11.240215 2.086644 12 C 2.430592 3.595027 3.343741 9.959102 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327122 6.707393 16 C 4.711090 6.398082 1.304306 8.879927 5.968642 17 C 5.997134 8.001864 2.305017 7.760174 7.317597 18 C 5.207977 7.321509 1.376173 6.856096 6.512289 19 C 8.153578 10.291406 6.471179 1.163359 9.006870 20 C 5.575662 7.805376 2.454857 5.389448 6.798389 21 C 6.462749 8.719624 3.724415 4.831541 7.648985 22 C 7.175656 9.430187 4.867731 3.509057 8.251525 23 C 7.107232 9.311196 5.075045 2.592278 8.082028 24 C 6.308679 8.458279 4.238822 3.509268 7.277822 25 C 5.492516 7.666664 2.858267 4.832168 6.595772 26 C 3.956541 4.229989 4.394267 11.252933 4.540622 27 C 4.285106 4.257644 5.156892 11.401963 4.591685 28 C 5.349027 4.780783 6.511809 12.710871 5.401308 29 C 6.049649 5.253085 7.185871 13.809298 6.093156 30 C 5.821941 5.226271 6.663021 13.695085 6.053960 31 C 4.845277 4.734396 5.331327 12.482713 5.328046 32 H 2.100639 2.150681 6.335893 9.550235 1.081672 33 H 3.230915 2.150446 6.104118 12.182880 3.146765 34 H 3.244091 4.993174 1.871395 8.084037 4.359045 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861117 8.893530 3.349020 7.722134 8.170931 37 H 6.824870 9.042651 4.066021 5.637492 8.040839 38 H 7.996016 10.236479 5.828110 3.490161 9.043057 39 H 6.581199 8.608182 4.881061 3.490927 7.422732 40 H 5.110925 7.163562 2.511483 5.648211 6.181685 41 H 4.071569 4.329649 4.902118 10.586251 4.387289 42 H 6.986738 5.958526 8.262182 14.807142 6.900477 43 H 6.627072 5.915895 7.425731 14.613902 6.837944 44 H 3.262780 3.967375 4.052496 10.891574 4.125059 45 H 2.527669 4.201174 2.745721 9.134520 3.762863 46 H 5.591408 6.853675 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472766 10.541406 7.685211 48 H 6.028823 6.809968 4.157436 11.270757 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162907 4.732670 4.781259 3.914684 4.691801 18 C 6.620000 4.331809 4.226515 3.661933 4.345186 19 C 10.281977 8.883462 8.850534 8.888888 9.227831 20 C 7.321845 5.299509 5.225500 4.916065 5.463558 21 C 8.296082 6.323470 6.462056 6.129625 6.763635 22 C 9.167532 7.399504 7.522740 7.323847 7.871839 23 C 9.170474 7.597956 7.554992 7.514545 7.902724 24 C 8.299161 6.772811 6.532826 6.569519 6.830934 25 C 7.332738 5.582678 5.284205 5.209738 5.523345 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493850 5.048854 4.347037 5.135730 5.138070 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092112 2.557070 3.118737 3.625005 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821443 34 H 4.365929 2.663780 1.921353 2.471825 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081213 5.685949 5.840076 4.953261 5.697624 37 H 8.535401 6.468713 6.753633 6.299215 7.052406 38 H 9.998902 8.254147 8.482645 8.257798 8.857621 39 H 8.556018 7.242460 6.880324 7.045017 7.164377 40 H 6.799347 5.117471 4.578736 4.582175 4.735847 41 H 3.864709 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109389 43 H 4.862910 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713077 32 H 6.759463 7.928158 7.032787 8.803395 7.107629 33 H 5.676760 7.563840 7.156548 11.194091 8.009230 34 H 2.412189 4.131128 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026901 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359003 5.079785 4.953023 9.799768 6.063347 45 H 2.559325 3.872748 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517692 5.050028 47 H 2.702896 4.532620 4.420899 9.432840 5.596720 48 H 3.435155 5.726814 5.396809 10.189075 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649381 27 C 8.626745 9.520299 9.268237 8.057027 6.988824 28 C 10.013042 10.904590 10.627080 9.395070 8.353975 29 C 10.780093 11.772780 11.621965 10.443722 9.319229 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911929 10.034651 10.110673 9.076478 7.823895 32 H 7.867469 8.299729 8.023354 7.273100 6.785117 33 H 9.013162 9.971215 10.031250 9.140867 8.092028 34 H 5.029539 5.920318 5.767781 4.661050 3.470595 35 H 6.797985 8.064120 8.383643 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567424 7.305158 6.340684 42 H 11.858652 12.838874 12.658546 11.460487 10.359555 43 H 11.003394 12.152337 12.248318 11.207786 9.956579 44 H 7.008913 8.164292 8.484999 7.726825 6.498053 45 H 5.334542 6.432044 6.740162 6.042628 4.862018 46 H 6.414540 7.393461 7.255447 6.089002 4.861688 47 H 6.811012 7.960329 8.092219 7.109952 5.798135 48 H 7.817979 8.910327 8.888746 7.764269 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506548 5.411274 6.186162 6.971282 7.045965 33 H 3.029878 3.510031 3.877422 3.859451 3.416731 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761922 4.048135 5.009176 5.062401 4.102054 36 H 7.271802 8.289872 9.586884 10.019058 9.199673 37 H 8.272333 9.073238 10.446636 11.099619 10.462032 38 H 9.975152 10.539346 11.924632 12.764109 12.310563 39 H 8.075044 8.096452 9.378546 10.519668 10.509921 40 H 5.840153 6.067106 7.410089 8.421880 8.264977 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977912 4.908331 4.960762 4.031272 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491122 5.257611 47 H 4.009168 4.748928 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362698 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986964 4.937418 0.000000 35 H 2.822265 7.099926 4.713168 3.478063 0.000000 36 H 7.829450 8.733362 8.487918 5.171037 5.219397 37 H 9.082589 8.327743 9.187043 5.558407 6.815498 38 H 10.966888 9.048673 10.807337 6.942573 8.936775 39 H 9.374135 7.326236 9.422367 4.961474 8.060636 40 H 7.073682 6.437652 7.516825 2.702915 5.604246 41 H 3.371253 5.057036 4.095687 3.176298 4.531469 42 H 3.392062 7.728212 4.621485 6.934235 6.071577 43 H 2.137780 7.850325 3.939598 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055813 46 H 4.260037 7.310676 6.159195 2.615243 3.063802 47 H 4.433247 8.530170 6.745737 3.861946 2.517265 48 H 3.079504 7.764845 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731769 9.991253 7.242775 5.377112 42 H 11.087191 12.184141 13.834689 11.494192 9.442576 43 H 9.715105 11.114767 13.068675 11.478331 9.188117 44 H 5.965666 7.011489 8.965231 8.253490 6.074760 45 H 4.771482 5.428514 7.244078 6.627495 4.575420 46 H 5.813910 6.860715 8.424549 6.308439 3.967557 47 H 5.432653 7.011762 8.900363 7.515218 5.116888 48 H 6.732058 8.111574 9.907312 8.017853 5.634459 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510141 0.000000 45 H 4.539573 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092632 4.758722 4.400693 47 H 4.916953 6.925601 6.014275 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573757553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029684846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000199 -0.000003032 -0.000001842 2 9 -0.000000493 -0.000001616 -0.000000956 3 9 0.000002154 0.000002613 0.000001269 4 8 0.000000640 0.000000772 0.000000278 5 7 -0.000002177 0.000000686 0.000000848 6 7 -0.000002148 0.000001351 0.000001222 7 7 -0.000002719 0.000002044 0.000001912 8 7 0.000000395 -0.000000882 -0.000000665 9 7 0.000000081 0.000002026 0.000001197 10 6 -0.000002728 0.000002475 0.000001922 11 6 -0.000002390 0.000001170 0.000001202 12 6 -0.000001446 -0.000000439 -0.000000019 13 6 0.000000177 -0.000000126 -0.000000151 14 6 0.000000747 -0.000001324 -0.000000943 15 6 0.000002298 -0.000001100 -0.000001081 16 6 0.000000363 -0.000001674 -0.000001125 17 6 -0.000000416 -0.000002508 -0.000001591 18 6 0.000000012 -0.000001389 -0.000000830 19 6 0.000000304 0.000001332 0.000001048 20 6 0.000000038 -0.000000669 -0.000000377 21 6 -0.000000725 -0.000000997 -0.000000618 22 6 -0.000000669 -0.000000353 -0.000000107 23 6 -0.000000013 0.000000757 0.000000431 24 6 0.000000797 0.000001110 0.000000473 25 6 0.000000752 0.000000411 0.000000112 26 6 0.000000488 0.000000174 0.000000056 27 6 0.000001243 0.000001239 0.000000543 28 6 0.000001371 0.000001578 0.000000816 29 6 0.000001137 0.000000848 0.000000318 30 6 0.000000496 -0.000000253 -0.000000245 31 6 0.000000077 -0.000000516 -0.000000367 32 1 -0.000003028 0.000003056 0.000002449 33 1 -0.000002338 0.000000711 0.000000821 34 1 0.000000589 0.000000391 0.000000275 35 1 0.000000333 -0.000001984 -0.000001334 36 1 -0.000000653 -0.000003137 -0.000001875 37 1 -0.000001276 -0.000001851 -0.000000963 38 1 -0.000001211 -0.000000646 -0.000000181 39 1 0.000001388 0.000001919 0.000001004 40 1 0.000001322 0.000000708 0.000000214 41 1 0.000001453 0.000001834 0.000000918 42 1 0.000001355 0.000001119 0.000000489 43 1 0.000000141 -0.000000842 -0.000000555 44 1 -0.000001850 -0.000001021 -0.000000370 45 1 -0.000001712 -0.000000592 -0.000000070 46 1 0.000002716 -0.000000444 -0.000000756 47 1 0.000002724 -0.000001956 -0.000001718 48 1 0.000002600 -0.000000974 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000037 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -6.82D-12 DEPred=-5.14D-12 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.82715936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 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0.00000 3.13993 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01630 0.00000 0.00000 0.00000 0.00000 0.01630 D89 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D90 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D91 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D95 -0.00383 0.00000 0.00000 -0.00000 -0.00000 -0.00383 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13272 D99 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D100 0.00495 0.00000 0.00000 -0.00000 -0.00000 0.00495 D101 -3.10354 0.00000 0.00000 0.00000 0.00000 -3.10354 D102 0.03246 0.00000 0.00000 0.00000 0.00000 0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.911743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984562 6.706577 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049264 8.394189 4.507855 5 7 0 1.082879 11.160502 5.095208 6 7 0 2.109131 10.876171 5.923562 7 7 0 2.699876 12.491263 4.453075 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814891 4.263591 11.912351 10 6 0 3.051019 11.701032 5.500378 11 6 0 1.453045 12.115845 4.224254 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376695 7.099891 3.447590 16 6 0 -1.519712 7.874378 5.800287 17 6 0 -2.201390 7.296838 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015957 4.735889 11.210894 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417073 10.052485 22 6 0 0.857223 5.852489 10.892014 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251685 5.350562 8.964497 25 6 0 1.295001 5.914458 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024544 11.737379 5.970421 33 1 0 0.791153 12.502624 3.462588 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956945 4.125577 36 1 0 -2.739526 7.104588 8.979828 37 1 0 -0.985640 6.851689 10.484774 38 1 0 0.697453 5.832038 11.965098 39 1 0 3.163567 4.934060 8.548898 40 1 0 1.454363 5.936681 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955183 -0.885119 43 1 0 -1.529215 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498532 6.482907 3.651313 47 1 0 -2.273878 6.495021 3.601592 48 1 0 -1.346509 7.412869 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414364 3.857452 5.491189 2.828180 0.000000 6 N 5.918664 5.158676 6.044070 3.047585 1.349151 7 N 7.604250 5.267275 5.338007 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352102 9 N 9.344814 12.619546 13.022888 8.918357 10.074955 10 C 7.199031 5.799407 5.911978 3.990906 2.080843 11 C 6.558807 3.964819 5.037616 3.754223 1.344717 12 C 4.052407 3.005696 5.794457 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900318 2.441686 3.831635 15 C 3.744835 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200258 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293926 19 C 8.184067 11.505281 12.133924 7.885541 9.078219 20 C 3.979944 7.583907 9.423986 4.683236 5.988820 21 C 4.700435 8.667906 10.762676 5.995794 6.960608 22 C 6.075047 9.888371 11.539432 6.874198 7.863134 23 C 6.759568 10.151874 11.111765 6.676143 7.916704 24 C 6.290301 9.249896 9.820768 5.529117 7.077634 25 C 4.973003 7.936146 8.906645 4.399957 6.066406 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626400 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848567 3.620325 2.355970 4.946636 5.045399 30 C 6.926738 2.346904 3.614158 4.797021 4.627947 31 C 5.594078 1.355625 4.073139 3.684588 3.621762 32 H 7.994057 6.873601 6.522667 4.708323 3.122848 33 H 6.728612 3.344501 4.855367 4.247169 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244497 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001378 6.793490 37 H 4.426877 8.677917 11.294877 6.499515 7.203615 38 H 6.776610 10.749748 12.579999 7.892963 8.702671 39 H 7.115643 9.692814 9.657541 5.724753 7.417939 40 H 4.911213 7.321516 7.914564 3.567134 5.593973 41 H 6.561619 4.514828 2.592975 2.248644 3.694510 42 H 8.887388 4.508520 2.599822 5.991507 6.008066 43 H 7.368713 2.559799 4.514153 5.767060 5.364667 44 H 4.108304 2.313100 6.128541 3.364951 2.072360 45 H 3.472940 3.844878 6.735543 2.717477 2.046572 46 H 4.221833 4.646541 5.538149 2.604292 5.144472 47 H 3.518556 4.379205 6.626858 3.933374 5.938470 48 H 4.646110 3.475035 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429585 6.390497 0.000000 9 N 9.083029 11.161480 7.616852 0.000000 10 C 1.321603 1.358164 5.710062 9.849489 0.000000 11 C 2.203381 1.322076 5.622093 11.240242 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268305 4.342522 2.936185 9.932446 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327116 6.707390 16 C 4.711100 6.398088 1.304306 8.879927 5.968652 17 C 5.997146 8.001866 2.305017 7.760174 7.317608 18 C 5.207994 7.321523 1.376173 6.856095 6.512308 19 C 8.153604 10.291445 6.471179 1.163359 9.006910 20 C 5.575684 7.805399 2.454857 5.389448 6.798416 21 C 6.462754 8.719627 3.724413 4.831542 7.648994 22 C 7.175665 9.430198 4.867730 3.509058 8.251541 23 C 7.107258 9.311230 5.075044 2.592278 8.082065 24 C 6.308721 8.458334 4.238823 3.509268 7.277879 25 C 5.492558 7.666715 2.858268 4.832168 6.595825 26 C 3.956521 4.229981 4.394268 11.252932 4.540603 27 C 4.285075 4.257634 5.156894 11.401960 4.591657 28 C 5.348991 4.780762 6.511810 12.710867 5.401270 29 C 6.049617 5.253057 7.185872 13.809295 6.093118 30 C 5.821916 5.226244 6.663021 13.695084 6.053929 31 C 4.845259 4.734378 5.331328 12.482712 5.328024 32 H 2.100639 2.150680 6.335915 9.550287 1.081672 33 H 3.230915 2.150446 6.104128 12.182904 3.146765 34 H 3.244096 4.993194 1.871397 8.084034 4.359059 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893530 3.349020 7.722133 8.170942 37 H 6.824860 9.042634 4.066018 5.637493 8.040830 38 H 7.996016 10.236478 5.828107 3.490162 9.043062 39 H 6.581254 8.608257 4.881062 3.490926 7.422806 40 H 5.110982 7.163632 2.511486 5.648211 6.181755 41 H 4.071536 4.329648 4.902120 10.586246 4.387264 42 H 6.986703 5.958495 8.262183 14.807139 6.900435 43 H 6.627050 5.915865 7.425731 14.613901 6.837914 44 H 3.262784 3.967371 4.052492 10.891575 4.125059 45 H 2.527677 4.201175 2.745725 9.134520 3.762869 46 H 5.591403 6.853684 2.959012 9.579965 6.576259 47 H 6.617914 7.836975 3.472763 10.541400 7.685211 48 H 6.028812 6.809966 4.157434 11.270750 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413983 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732662 4.781256 3.914684 4.691805 18 C 6.620006 4.331806 4.226513 3.661932 4.345186 19 C 10.282002 8.883465 8.850534 8.888886 9.227826 20 C 7.321858 5.299507 5.225499 4.916064 5.463556 21 C 8.296076 6.323456 6.462046 6.129622 6.763636 22 C 9.167533 7.399493 7.522732 7.323844 7.871838 23 C 9.170497 7.597957 7.554991 7.514543 7.902719 24 C 8.299204 6.772825 6.532833 6.569519 6.830926 25 C 7.332778 5.582693 5.284213 5.209738 5.523337 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199792 4.366736 3.844403 4.425716 4.666134 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552771 33 H 1.080664 2.847508 3.526884 4.801232 5.821453 34 H 4.365950 2.663783 1.921355 2.471826 3.048570 35 H 4.862586 2.744967 2.170136 1.093037 2.158187 36 H 8.081203 5.685939 5.840073 4.953262 5.697630 37 H 8.535376 6.468687 6.753617 6.299210 7.052410 38 H 9.998891 8.254129 8.482633 8.257794 8.857622 39 H 8.556078 7.242483 6.880336 7.045018 7.164366 40 H 6.799405 5.117498 4.578753 4.582177 4.735835 41 H 3.864721 3.802702 2.723000 3.875161 3.838160 42 H 5.317818 6.094001 5.431359 6.189485 6.109396 43 H 4.862891 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403210 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977076 8.523887 12.808930 9.494788 30 C 5.864822 8.201986 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759475 7.928176 7.032812 8.803446 7.107663 33 H 5.676759 7.563826 7.156548 11.194113 8.009237 34 H 2.412190 4.131127 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673169 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765872 8.639109 13.541960 9.826087 44 H 3.358995 5.079770 4.953014 9.799767 6.063342 45 H 2.559329 3.872742 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517685 5.050025 47 H 2.702897 4.532628 4.420901 9.432835 5.596719 48 H 3.435155 5.726818 5.396809 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520289 9.268235 8.057033 6.988831 28 C 10.013032 10.904580 10.627077 9.395075 8.353982 29 C 10.780083 11.772771 11.621963 10.443728 9.319236 30 C 10.267457 11.363520 11.376711 10.291147 9.073514 31 C 8.911920 10.034643 10.110672 9.076484 7.823901 32 H 7.867487 8.299755 8.023402 7.273166 6.785177 33 H 9.013150 9.971210 10.031268 9.140905 8.092063 34 H 5.029530 5.920310 5.767779 4.661056 3.470603 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567420 7.305164 6.340692 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152329 12.248317 11.207792 9.956585 44 H 7.008895 8.164278 8.484997 7.726835 6.498063 45 H 5.334527 6.432031 6.740162 6.042640 4.862033 46 H 6.414540 7.393459 7.255441 6.088992 4.861678 47 H 6.811018 7.960333 8.092215 7.109941 5.798124 48 H 7.817978 8.910326 8.888741 7.764261 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411237 6.186114 6.971235 7.045928 33 H 3.029895 3.510059 3.877446 3.859464 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048138 5.009179 5.062404 4.102055 36 H 7.271799 8.289872 9.586883 10.019058 9.199671 37 H 8.272317 9.073222 10.446620 11.099604 10.462017 38 H 9.975139 10.539332 11.924618 12.764096 12.310551 39 H 8.075056 8.096465 9.378558 10.519680 10.509933 40 H 5.840169 6.067123 7.410105 8.421895 8.264990 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960763 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491128 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207654 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986975 4.937441 0.000000 35 H 2.822265 7.099924 4.713159 3.478065 0.000000 36 H 7.829448 8.733380 8.487899 5.171035 5.219397 37 H 9.082574 8.327743 9.187010 5.558394 6.815493 38 H 10.966876 9.048687 10.807321 6.942562 8.936772 39 H 9.374147 7.326320 9.422423 4.961484 8.060639 40 H 7.073696 6.437728 7.516879 2.702935 5.604248 41 H 3.371253 5.057000 4.095721 3.176297 4.531472 42 H 3.392062 7.728159 4.621495 6.934235 6.071580 43 H 2.137780 7.850290 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613904 3.792831 2.552915 3.055819 46 H 4.260038 7.310674 6.159213 2.615240 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764833 5.621641 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991238 7.242788 5.377131 42 H 11.087191 12.184126 13.834675 11.494204 9.442591 43 H 9.715102 11.114753 13.068664 11.478342 9.188129 44 H 5.965650 7.011459 8.965210 8.253509 6.074781 45 H 4.771474 5.428486 7.244059 6.627515 4.575447 46 H 5.813915 6.860718 8.424549 6.308426 3.967541 47 H 5.432663 7.011774 8.900371 7.515201 5.116868 48 H 6.732063 8.111576 9.907312 8.017844 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957389 4.510143 0.000000 45 H 4.539567 7.164287 6.067820 1.773145 0.000000 46 H 3.523818 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925608 6.014276 4.911067 4.845064 48 H 3.563139 5.188305 4.585999 4.420073 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574908810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030835781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000015 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2915 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2769 367. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000217 -0.000002996 -0.000001899 2 9 -0.000000556 -0.000001585 -0.000000891 3 9 0.000002042 0.000002618 0.000001337 4 8 0.000000618 0.000000707 0.000000494 5 7 -0.000001891 0.000000619 0.000000812 6 7 -0.000002424 0.000001514 0.000001429 7 7 -0.000002909 0.000002239 0.000001974 8 7 0.000000540 -0.000000906 -0.000000622 9 7 0.000000186 0.000001982 0.000001297 10 6 -0.000002670 0.000002228 0.000001774 11 6 -0.000002359 0.000001140 0.000000992 12 6 -0.000001415 -0.000000242 0.000000069 13 6 0.000000050 -0.000000260 -0.000000091 14 6 0.000000788 -0.000001276 -0.000000995 15 6 0.000002290 -0.000001238 -0.000001215 16 6 0.000000351 -0.000001547 -0.000001085 17 6 -0.000000292 -0.000002584 -0.000001497 18 6 -0.000000021 -0.000001367 -0.000000898 19 6 -0.000000010 0.000001473 0.000000791 20 6 0.000000024 -0.000000662 -0.000000492 21 6 -0.000000652 -0.000001089 -0.000000452 22 6 -0.000000761 -0.000000316 -0.000000097 23 6 0.000000193 0.000000683 0.000000409 24 6 0.000000829 0.000001102 0.000000605 25 6 0.000000772 0.000000445 0.000000147 26 6 0.000000533 0.000000151 -0.000000025 27 6 0.000001095 0.000001256 0.000000632 28 6 0.000001588 0.000001559 0.000000616 29 6 0.000001091 0.000000827 0.000000391 30 6 0.000000391 -0.000000221 -0.000000215 31 6 0.000000252 -0.000000582 -0.000000434 32 1 -0.000003017 0.000003043 0.000002492 33 1 -0.000002285 0.000000662 0.000000848 34 1 0.000000495 0.000000548 0.000000071 35 1 0.000000376 -0.000002000 -0.000001319 36 1 -0.000000742 -0.000003123 -0.000001892 37 1 -0.000001292 -0.000001884 -0.000000958 38 1 -0.000001230 -0.000000662 -0.000000212 39 1 0.000001383 0.000001958 0.000000985 40 1 0.000001349 0.000000706 0.000000230 41 1 0.000001460 0.000001834 0.000000907 42 1 0.000001369 0.000001120 0.000000458 43 1 0.000000162 -0.000000836 -0.000000562 44 1 -0.000001819 -0.000001034 -0.000000277 45 1 -0.000001709 -0.000000681 -0.000000124 46 1 0.000002712 -0.000000436 -0.000000745 47 1 0.000002738 -0.000001915 -0.000001697 48 1 0.000002594 -0.000000973 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000033 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -9.55D-12 DEPred=-9.91D-12 R= 9.63D-01 Trust test= 9.63D-01 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.77275990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 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-0.00000 -0.01001 D11 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D12 -3.05390 -0.00000 0.00000 -0.00000 -0.00000 -3.05390 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09594 D14 -1.55407 -0.00000 0.00000 -0.00001 -0.00001 -1.55409 D15 2.58969 -0.00000 0.00000 -0.00002 -0.00002 2.58967 D16 0.54082 -0.00000 0.00000 -0.00002 -0.00002 0.54080 D17 1.48017 -0.00000 0.00000 -0.00001 -0.00001 1.48016 D18 -0.65926 -0.00000 0.00000 -0.00001 -0.00001 -0.65928 D19 -2.70813 -0.00000 0.00000 -0.00001 -0.00001 -2.70814 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13477 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00000 0.00000 0.00000 0.00665 D25 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 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0.00725 D84 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01630 -0.00000 0.00000 -0.00000 -0.00000 0.01630 D89 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D90 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D91 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D92 -3.13118 -0.00000 0.00000 -0.00000 -0.00000 -3.13118 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D95 -0.00383 -0.00000 0.00000 0.00000 0.00000 -0.00383 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13272 0.00000 0.00000 0.00000 0.00000 -3.13272 D99 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D100 0.00495 0.00000 0.00000 0.00000 0.00000 0.00495 D101 -3.10354 -0.00000 0.00000 -0.00000 -0.00000 -3.10354 D102 0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.503686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706575 2 9 0 -2.013902 10.796826 2.824171 3 9 0 2.464214 9.475794 0.054678 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095212 6 7 0 2.109125 10.876169 5.923582 7 7 0 2.699897 12.491245 4.453087 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263602 11.912353 10 6 0 3.051022 11.701021 5.500401 11 6 0 1.453067 12.115830 4.224253 12 6 0 -0.144419 10.404216 5.144751 13 6 0 -0.083993 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376698 7.099894 3.447589 16 6 0 -1.519711 7.874381 5.800286 17 6 0 -2.201391 7.296834 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735899 11.210895 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089883 6.417060 10.052482 22 6 0 0.857217 5.852478 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251697 5.350585 8.964499 25 6 0 1.295012 5.914478 8.134173 26 6 0 0.063129 9.644427 2.769077 27 6 0 1.203939 9.323245 2.033705 28 6 0 1.350980 9.800101 0.739057 29 6 0 0.394710 10.599312 0.128558 30 6 0 -0.748832 10.926075 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024542 11.737367 5.970456 33 1 0 0.791186 12.502605 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956949 4.125578 36 1 0 -2.739528 7.104580 8.979824 37 1 0 -0.985655 6.851661 10.484770 38 1 0 0.697440 5.832014 11.965095 39 1 0 3.163586 4.934097 8.548902 40 1 0 1.454380 5.936712 7.061481 41 1 0 1.972791 8.705781 2.481425 42 1 0 0.543988 10.955176 -0.885126 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498535 6.482910 3.651311 47 1 0 -2.273881 6.495025 3.601592 48 1 0 -1.346514 7.412872 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414367 3.857457 5.491200 2.828174 0.000000 6 N 5.918658 5.158681 6.044102 3.047590 1.349150 7 N 7.604253 5.267288 5.338023 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352094 9 N 9.344814 12.619546 13.022893 8.918359 10.074942 10 C 7.199027 5.799417 5.912011 3.990903 2.080843 11 C 6.558815 3.964830 5.037615 3.754208 1.344717 12 C 4.052412 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831634 15 C 3.744831 3.802891 5.648837 2.946973 5.025207 16 C 1.735255 4.200258 7.172740 2.922365 4.250789 17 C 1.714922 6.302496 9.520254 4.940033 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078206 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667911 10.762684 5.995800 6.960612 22 C 6.075046 9.888375 11.539440 6.874204 7.863135 23 C 6.759568 10.151873 11.111768 6.676145 7.916693 24 C 6.290302 9.249892 9.820765 5.529113 7.077612 25 C 4.973004 7.936142 8.906641 4.399952 6.066383 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602523 4.082106 1.346418 4.033787 4.571503 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627957 31 C 5.594079 1.355625 4.073139 3.684588 3.621770 32 H 7.994049 6.873612 6.522712 4.708324 3.122847 33 H 6.728625 3.344512 4.855344 4.247148 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237579 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793491 37 H 4.426876 8.677926 11.294888 6.499526 7.203629 38 H 6.776609 10.749754 12.580010 7.892971 8.702678 39 H 7.115645 9.692807 9.657534 5.724744 7.417907 40 H 4.911216 7.321508 7.914553 3.567120 5.593939 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368714 2.559799 4.514153 5.767061 5.364677 44 H 4.108315 2.313098 6.128542 3.364951 2.072361 45 H 3.472942 3.844873 6.735548 2.717477 2.046572 46 H 4.221829 4.646544 5.538142 2.604293 5.144470 47 H 3.518550 4.379208 6.626850 3.933374 5.938469 48 H 4.646106 3.475038 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429572 6.390483 0.000000 9 N 9.083010 11.161450 7.616853 0.000000 10 C 1.321603 1.358164 5.710047 9.849458 0.000000 11 C 2.203381 1.322076 5.622083 11.240222 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327120 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001863 2.305017 7.760174 7.317598 18 C 5.207981 7.321512 1.376173 6.856096 6.512293 19 C 8.153585 10.291417 6.471179 1.163359 9.006881 20 C 5.575667 7.805382 2.454857 5.389448 6.798395 21 C 6.462748 8.719623 3.724414 4.831541 7.648985 22 C 7.175656 9.430188 4.867731 3.509057 8.251528 23 C 7.107239 9.311205 5.075045 2.592278 8.082038 24 C 6.308691 8.458294 4.238823 3.509268 7.277839 25 C 5.492529 7.666678 2.858267 4.832168 6.595787 26 C 3.956537 4.229988 4.394267 11.252934 4.540618 27 C 4.285100 4.257642 5.156893 11.401963 4.591679 28 C 5.349019 4.780779 6.511809 12.710871 5.401299 29 C 6.049642 5.253079 7.185872 13.809298 6.093148 30 C 5.821935 5.226266 6.663021 13.695085 6.053953 31 C 4.845273 4.734392 5.331327 12.482713 5.328041 32 H 2.100639 2.150681 6.335898 9.550249 1.081672 33 H 3.230915 2.150446 6.104120 12.182887 3.146765 34 H 3.244093 4.993179 1.871395 8.084037 4.359049 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861118 8.893528 3.349020 7.722134 8.170932 37 H 6.824864 9.042643 4.066020 5.637492 8.040833 38 H 7.996014 10.236476 5.828109 3.490161 9.043056 39 H 6.581217 8.608204 4.881061 3.490927 7.422754 40 H 5.110943 7.163583 2.511484 5.648211 6.181706 41 H 4.071562 4.329650 4.902119 10.586251 4.387284 42 H 6.986730 5.958520 8.262182 14.807142 6.900468 43 H 6.627067 5.915889 7.425731 14.613902 6.837937 44 H 3.262780 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745721 9.134520 3.762864 46 H 5.591407 6.853678 2.959015 9.579969 6.576258 47 H 6.617915 7.836974 3.472765 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162904 4.732667 4.781258 3.914684 4.691803 18 C 6.620001 4.331808 4.226514 3.661933 4.345186 19 C 10.281984 8.883464 8.850535 8.888887 9.227829 20 C 7.321848 5.299508 5.225500 4.916065 5.463557 21 C 8.296079 6.323465 6.462053 6.129624 6.763635 22 C 9.167531 7.399500 7.522738 7.323846 7.871839 23 C 9.170480 7.597957 7.554992 7.514544 7.902722 24 C 8.299174 6.772816 6.532829 6.569519 6.830931 25 C 7.332750 5.582683 5.284208 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185644 4.691622 3.804264 4.784177 4.697605 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365934 2.663780 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081208 5.685945 5.840075 4.953262 5.697626 37 H 8.535392 6.468704 6.753628 6.299214 7.052407 38 H 9.998897 8.254141 8.482641 8.257797 8.857622 39 H 8.556036 7.242468 6.880328 7.045017 7.164373 40 H 6.799364 5.117480 4.578742 4.582175 4.735842 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317828 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181691 2.753363 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406287 7.713077 32 H 6.759465 7.928161 7.032792 8.803408 7.107637 33 H 5.676760 7.563835 7.156547 11.194097 8.009231 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409773 40 H 3.767013 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826087 44 H 3.359000 5.079780 4.953020 9.799768 6.063346 45 H 2.559325 3.872745 3.486411 8.044742 4.415803 46 H 2.756281 4.797669 4.168665 8.517689 5.050027 47 H 2.702897 4.532623 4.420899 9.432838 5.596719 48 H 3.435155 5.726815 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967892 8.999529 8.949005 7.849214 6.649384 27 C 8.626742 9.520296 9.268237 8.057030 6.988827 28 C 10.013039 10.904587 10.627080 9.395072 8.353978 29 C 10.780090 11.772777 11.621965 10.443725 9.319232 30 C 10.267463 11.363525 11.376712 10.291143 9.073510 31 C 8.911926 10.034648 10.110673 9.076480 7.823897 32 H 7.867471 8.299734 8.023367 7.273119 6.785134 33 H 9.013158 9.971213 10.031254 9.140878 8.092038 34 H 5.029537 5.920316 5.767781 4.661053 3.470598 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173970 8.951191 8.567423 7.305161 6.340688 42 H 11.858649 12.838871 12.658546 11.460490 10.359557 43 H 11.003392 12.152335 12.248318 11.207788 9.956582 44 H 7.008907 8.164287 8.484998 7.726829 6.498056 45 H 5.334537 6.432039 6.740162 6.042632 4.862023 46 H 6.414540 7.393460 7.255445 6.088998 4.861684 47 H 6.811014 7.960330 8.092217 7.109948 5.798131 48 H 7.817979 8.910327 8.888744 7.764266 6.488124 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506543 5.411266 6.186152 6.971271 7.045956 33 H 3.029882 3.510038 3.877428 3.859454 3.416731 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199672 37 H 8.272328 9.073233 10.446631 11.099614 10.462027 38 H 9.975148 10.539342 11.924628 12.764105 12.310560 39 H 8.075049 8.096457 9.378551 10.519673 10.509926 40 H 5.840159 6.067112 7.410095 8.421885 8.264981 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465035 5.683898 6.108659 5.413907 46 H 3.330015 3.685454 4.785989 5.491124 5.257612 47 H 4.009169 4.748930 5.679547 6.002376 5.433432 48 H 2.665079 3.207648 3.966905 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986967 4.937423 0.000000 35 H 2.822265 7.099925 4.713166 3.478063 0.000000 36 H 7.829449 8.733364 8.487912 5.171036 5.219397 37 H 9.082584 8.327739 9.187032 5.558403 6.815496 38 H 10.966884 9.048674 10.807331 6.942570 8.936774 39 H 9.374140 7.326262 9.422383 4.961478 8.060637 40 H 7.073687 6.437675 7.516841 2.702922 5.604247 41 H 3.371253 5.057029 4.095695 3.176298 4.531469 42 H 3.392062 7.728200 4.621487 6.934235 6.071578 43 H 2.137780 7.850317 3.939596 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096521 4.613898 3.792835 2.552914 3.055815 46 H 4.260038 7.310676 6.159199 2.615241 3.063802 47 H 4.433247 8.530170 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731764 9.991249 7.242780 5.377118 42 H 11.087191 12.184137 13.834685 11.494197 9.442582 43 H 9.715103 11.114762 13.068672 11.478335 9.188121 44 H 5.965660 7.011479 8.965224 8.253496 6.074767 45 H 4.771478 5.428504 7.244072 6.627502 4.575429 46 H 5.813912 6.860716 8.424548 6.308434 3.967551 47 H 5.432657 7.011766 8.900365 7.515212 5.116881 48 H 6.732060 8.111575 9.907312 8.017850 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957389 4.510142 0.000000 45 H 4.539571 7.164289 6.067818 1.773145 0.000000 46 H 3.523811 6.455020 6.092633 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911072 4.845061 48 H 3.563133 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573969219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029896441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000012 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2428 95. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000178 -0.000003036 -0.000001841 2 9 -0.000000492 -0.000001614 -0.000000951 3 9 0.000002150 0.000002609 0.000001271 4 8 0.000000662 0.000000778 0.000000283 5 7 -0.000002213 0.000000798 0.000000726 6 7 -0.000002055 0.000001312 0.000001332 7 7 -0.000002864 0.000002026 0.000001841 8 7 0.000000438 -0.000000885 -0.000000680 9 7 0.000000135 0.000001994 0.000001244 10 6 -0.000002734 0.000002444 0.000001961 11 6 -0.000002311 0.000001203 0.000001183 12 6 -0.000001472 -0.000000477 -0.000000029 13 6 0.000000154 -0.000000136 -0.000000145 14 6 0.000000764 -0.000001310 -0.000000941 15 6 0.000002292 -0.000001113 -0.000001085 16 6 0.000000296 -0.000001659 -0.000001140 17 6 -0.000000402 -0.000002506 -0.000001622 18 6 -0.000000021 -0.000001399 -0.000000768 19 6 0.000000049 0.000001481 0.000000827 20 6 0.000000041 -0.000000657 -0.000000410 21 6 -0.000000694 -0.000001026 -0.000000563 22 6 -0.000000534 -0.000000414 -0.000000156 23 6 0.000000064 0.000000715 0.000000500 24 6 0.000000784 0.000001099 0.000000637 25 6 0.000000796 0.000000393 0.000000131 26 6 0.000000495 0.000000173 0.000000057 27 6 0.000001254 0.000001235 0.000000536 28 6 0.000001354 0.000001591 0.000000804 29 6 0.000001153 0.000000834 0.000000325 30 6 0.000000502 -0.000000252 -0.000000254 31 6 0.000000065 -0.000000505 -0.000000368 32 1 -0.000003015 0.000003056 0.000002461 33 1 -0.000002309 0.000000687 0.000000861 34 1 0.000000583 0.000000394 0.000000276 35 1 0.000000336 -0.000001983 -0.000001330 36 1 -0.000000661 -0.000003135 -0.000001871 37 1 -0.000001296 -0.000001849 -0.000000963 38 1 -0.000001226 -0.000000642 -0.000000218 39 1 0.000001363 0.000001941 0.000000995 40 1 0.000001323 0.000000713 0.000000201 41 1 0.000001449 0.000001833 0.000000921 42 1 0.000001352 0.000001118 0.000000494 43 1 0.000000140 -0.000000840 -0.000000553 44 1 -0.000001853 -0.000001014 -0.000000368 45 1 -0.000001706 -0.000000604 -0.000000062 46 1 0.000002717 -0.000000442 -0.000000755 47 1 0.000002724 -0.000001955 -0.000001716 48 1 0.000002599 -0.000000973 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000032 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 1.09D-11 DEPred=-5.50D-12 R=-1.98D+00 Trust test=-1.98D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.71814633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.658063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013901 10.796818 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049265 8.394189 4.507856 5 7 0 1.082879 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923561 7 7 0 2.699874 12.491266 4.453073 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263588 11.912351 10 6 0 3.051018 11.701035 5.500376 11 6 0 1.453043 12.115846 4.224253 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201390 7.296840 8.062147 18 6 0 -0.888186 7.035688 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417074 10.052485 22 6 0 0.857223 5.852489 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251684 5.350560 8.964497 25 6 0 1.295001 5.914456 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024544 11.737383 5.970419 33 1 0 0.791151 12.502624 3.462587 34 1 0 0.849608 7.941600 5.352553 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104590 8.979829 37 1 0 -0.985639 6.851691 10.484775 38 1 0 0.697453 5.832039 11.965098 39 1 0 3.163566 4.934057 8.548898 40 1 0 1.454362 5.936678 7.061478 41 1 0 1.972800 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 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6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293927 19 C 8.184067 11.505281 12.133924 7.885541 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667906 10.762676 5.995793 6.960609 22 C 6.075047 9.888371 11.539432 6.874198 7.863136 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249896 9.820769 5.529118 7.077637 25 C 4.973003 7.936147 8.906646 4.399958 6.066408 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848567 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594078 1.355625 4.073139 3.684588 3.621761 32 H 7.994057 6.873600 6.522666 4.708325 3.122848 33 H 6.728609 3.344498 4.855368 4.247169 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426878 8.677917 11.294877 6.499515 7.203615 38 H 6.776610 10.749748 12.579999 7.892962 8.702672 39 H 7.115643 9.692815 9.657543 5.724754 7.417942 40 H 4.911213 7.321516 7.914565 3.567135 5.593976 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108301 2.313100 6.128542 3.364951 2.072361 45 H 3.472939 3.844878 6.735543 2.717476 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429587 6.390498 0.000000 9 N 9.083033 11.161485 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849494 0.000000 11 C 2.203381 1.322076 5.622094 11.240246 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711101 6.398089 1.304306 8.879926 5.968653 17 C 5.997147 8.001866 2.305017 7.760174 7.317609 18 C 5.207996 7.321524 1.376173 6.856095 6.512310 19 C 8.153608 10.291450 6.471178 1.163359 9.006915 20 C 5.575686 7.805401 2.454857 5.389448 6.798420 21 C 6.462756 8.719629 3.724413 4.831541 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251545 23 C 7.107262 9.311235 5.075044 2.592278 8.082070 24 C 6.308725 8.458339 4.238823 3.509268 7.277885 25 C 5.492563 7.666719 2.858268 4.832167 6.595830 26 C 3.956521 4.229980 4.394268 11.252932 4.540603 27 C 4.285075 4.257634 5.156894 11.401960 4.591656 28 C 5.348990 4.780761 6.511810 12.710868 5.401269 29 C 6.049616 5.253056 7.185873 13.809295 6.093117 30 C 5.821915 5.226242 6.663021 13.695084 6.053927 31 C 4.845258 4.734376 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335918 9.550294 1.081672 33 H 3.230915 2.150446 6.104128 12.182907 3.146765 34 H 3.244098 4.993196 1.871397 8.084035 4.359061 35 H 5.084491 6.084800 3.317761 10.924845 6.118858 36 H 6.861129 8.893529 3.349020 7.722133 8.170942 37 H 6.824861 9.042634 4.066018 5.637493 8.040832 38 H 7.996018 10.236480 5.828107 3.490162 9.043065 39 H 6.581259 8.608263 4.881062 3.490926 7.422812 40 H 5.110987 7.163637 2.511486 5.648211 6.181760 41 H 4.071537 4.329649 4.902120 10.586247 4.387264 42 H 6.986701 5.958493 8.262183 14.807139 6.900433 43 H 6.627049 5.915863 7.425732 14.613901 6.837911 44 H 3.262784 3.967371 4.052492 10.891575 4.125059 45 H 2.527677 4.201175 2.745725 9.134520 3.762869 46 H 5.591404 6.853685 2.959012 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809965 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413983 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781256 3.914684 4.691806 18 C 6.620007 4.331806 4.226513 3.661932 4.345186 19 C 10.282006 8.883465 8.850534 8.888886 9.227825 20 C 7.321860 5.299508 5.225499 4.916064 5.463555 21 C 8.296077 6.323455 6.462046 6.129622 6.763636 22 C 9.167534 7.399493 7.522732 7.323844 7.871838 23 C 9.170500 7.597958 7.554991 7.514543 7.902718 24 C 8.299207 6.772826 6.532833 6.569519 6.830925 25 C 7.332781 5.582694 5.284214 5.209738 5.523336 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493838 5.048851 4.347037 5.135733 5.138076 30 C 4.199790 4.366736 3.844403 4.425716 4.666135 31 C 3.551190 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847508 3.526884 4.801232 5.821453 34 H 4.365951 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535376 6.468686 6.753617 6.299210 7.052410 38 H 9.998892 8.254129 8.482633 8.257794 8.857622 39 H 8.556082 7.242485 6.880337 7.045018 7.164365 40 H 6.799409 5.117500 4.578754 4.582177 4.735833 41 H 3.864722 3.802703 2.723000 3.875161 3.838159 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225616 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977075 8.523888 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759476 7.928178 7.032815 8.803452 7.107667 33 H 5.676759 7.563825 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079768 4.953013 9.799767 6.063341 45 H 2.559328 3.872741 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517683 5.050025 47 H 2.702897 4.532628 4.420900 9.432834 5.596718 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520290 9.268235 8.057034 6.988832 28 C 10.013032 10.904580 10.627077 9.395076 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073515 31 C 8.911920 10.034643 10.110672 9.076484 7.823902 32 H 7.867490 8.299759 8.023408 7.273173 6.785183 33 H 9.013151 9.971211 10.031270 9.140908 8.092066 34 H 5.029530 5.920311 5.767780 4.661057 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084695 41 H 8.173962 8.951184 8.567421 7.305165 6.340693 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152329 12.248317 11.207792 9.956586 44 H 7.008894 8.164277 8.484997 7.726836 6.498063 45 H 5.334526 6.432031 6.740162 6.042640 4.862033 46 H 6.414540 7.393458 7.255440 6.088990 4.861677 47 H 6.811018 7.960332 8.092214 7.109940 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506524 5.411236 6.186112 6.971233 7.045926 33 H 3.029894 3.510060 3.877447 3.859463 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272317 9.073222 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924618 12.764096 12.310551 39 H 8.075057 8.096466 9.378559 10.519681 10.509934 40 H 5.840170 6.067124 7.410106 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362672 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986977 4.937442 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733382 8.487898 5.171035 5.219397 37 H 9.082574 8.327745 9.187010 5.558393 6.815493 38 H 10.966876 9.048691 10.807321 6.942562 8.936772 39 H 9.374148 7.326328 9.422427 4.961485 8.060639 40 H 7.073697 6.437734 7.516882 2.702936 5.604248 41 H 3.371253 5.057001 4.095722 3.176298 4.531471 42 H 3.392062 7.728157 4.621494 6.934235 6.071580 43 H 2.137780 7.850288 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055820 46 H 4.260038 7.310675 6.159213 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304237 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991238 7.242789 5.377132 42 H 11.087191 12.184126 13.834675 11.494205 9.442592 43 H 9.715102 11.114752 13.068664 11.478343 9.188130 44 H 5.965647 7.011457 8.965209 8.253510 6.074781 45 H 4.771473 5.428485 7.244058 6.627516 4.575448 46 H 5.813916 6.860718 8.424548 6.308424 3.967540 47 H 5.432664 7.011774 8.900370 7.515200 5.116866 48 H 6.732063 8.111576 9.907311 8.017842 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925608 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.585999 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574667317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030594283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2751. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1394 610. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000240 -0.000002994 -0.000001912 2 9 -0.000000526 -0.000001592 -0.000000906 3 9 0.000002066 0.000002611 0.000001317 4 8 0.000000617 0.000000717 0.000000465 5 7 -0.000001916 0.000000698 0.000000747 6 7 -0.000002357 0.000001526 0.000001403 7 7 -0.000002942 0.000002281 0.000001832 8 7 0.000000483 -0.000000896 -0.000000597 9 7 0.000000144 0.000002004 0.000001260 10 6 -0.000002713 0.000002134 0.000001938 11 6 -0.000002371 0.000001089 0.000001062 12 6 -0.000001411 -0.000000274 0.000000060 13 6 0.000000065 -0.000000214 -0.000000112 14 6 0.000000780 -0.000001272 -0.000000985 15 6 0.000002293 -0.000001219 -0.000001198 16 6 0.000000379 -0.000001583 -0.000001067 17 6 -0.000000277 -0.000002585 -0.000001511 18 6 0.000000033 -0.000001379 -0.000000915 19 6 0.000000201 0.000001355 0.000000972 20 6 0.000000018 -0.000000656 -0.000000490 21 6 -0.000000675 -0.000001072 -0.000000520 22 6 -0.000000845 -0.000000279 -0.000000064 23 6 0.000000113 0.000000724 0.000000379 24 6 0.000000823 0.000001123 0.000000461 25 6 0.000000732 0.000000464 0.000000140 26 6 0.000000521 0.000000155 -0.000000021 27 6 0.000001095 0.000001254 0.000000639 28 6 0.000001561 0.000001553 0.000000653 29 6 0.000001098 0.000000833 0.000000364 30 6 0.000000393 -0.000000221 -0.000000208 31 6 0.000000233 -0.000000589 -0.000000397 32 1 -0.000002989 0.000003063 0.000002492 33 1 -0.000002270 0.000000660 0.000000852 34 1 0.000000513 0.000000521 0.000000101 35 1 0.000000374 -0.000002000 -0.000001322 36 1 -0.000000740 -0.000003128 -0.000001878 37 1 -0.000001291 -0.000001894 -0.000000957 38 1 -0.000001227 -0.000000675 -0.000000189 39 1 0.000001411 0.000001954 0.000000992 40 1 0.000001353 0.000000713 0.000000246 41 1 0.000001457 0.000001835 0.000000906 42 1 0.000001367 0.000001120 0.000000458 43 1 0.000000159 -0.000000834 -0.000000562 44 1 -0.000001823 -0.000001032 -0.000000286 45 1 -0.000001705 -0.000000665 -0.000000130 46 1 0.000002710 -0.000000436 -0.000000748 47 1 0.000002733 -0.000001925 -0.000001701 48 1 0.000002594 -0.000000976 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000037 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 2.23D-11 DEPred=-5.66D-12 R=-3.94D+00 Trust test=-3.94D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.77820463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 -0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.782997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796828 2.824172 3 9 0 2.464210 9.475789 0.054675 4 8 0 1.049263 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095212 6 7 0 2.109124 10.876171 5.923586 7 7 0 2.699902 12.491240 4.453087 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814896 4.263604 11.912354 10 6 0 3.051024 11.701020 5.500405 11 6 0 1.453072 12.115826 4.224251 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387621 8.322164 4.372803 15 6 0 -1.376699 7.099895 3.447590 16 6 0 -1.519711 7.874382 5.800287 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735900 11.210895 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089886 6.417054 10.052482 22 6 0 0.857214 5.852472 10.892011 23 6 0 2.034409 5.315566 10.349295 24 6 0 2.251700 5.350593 8.964500 25 6 0 1.295015 5.914485 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737367 5.970463 33 1 0 0.791194 12.502599 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125579 36 1 0 -2.739529 7.104578 8.979823 37 1 0 -0.985661 6.851649 10.484769 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163592 4.934110 8.548903 40 1 0 1.454386 5.936724 7.061482 41 1 0 1.972789 8.705778 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276062 10.079115 6.177952 46 1 0 -0.498536 6.482911 3.651311 47 1 0 -2.273882 6.495026 3.601593 48 1 0 -1.346515 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414368 3.857457 5.491203 2.828173 0.000000 6 N 5.918658 5.158682 6.044111 3.047592 1.349151 7 N 7.604254 5.267289 5.338027 4.417398 2.190419 8 N 2.553787 5.229362 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022894 8.918359 10.074941 10 C 7.199027 5.799418 5.912020 3.990903 2.080843 11 C 6.558817 3.964831 5.037615 3.754204 1.344717 12 C 4.052414 3.005694 5.794463 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648834 2.946974 5.025208 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133929 7.885543 9.078205 20 C 3.979944 7.583908 9.423987 4.683237 5.988811 21 C 4.700435 8.667913 10.762686 5.995803 6.960616 22 C 6.075046 9.888377 11.539442 6.874206 7.863138 23 C 6.759568 10.151874 11.111769 6.676145 7.916692 24 C 6.290302 9.249890 9.820763 5.529111 7.077606 25 C 4.973004 7.936141 8.906639 4.399949 6.066377 26 C 5.254861 2.375945 3.627894 2.357730 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926738 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684589 3.621771 32 H 7.994048 6.873613 6.522724 4.708325 3.122847 33 H 6.728629 3.344513 4.855339 4.247142 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244492 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677930 11.294892 6.499530 7.203637 38 H 6.776609 10.749757 12.580014 7.892975 8.702683 39 H 7.115645 9.692804 9.657531 5.724741 7.417898 40 H 4.911216 7.321505 7.914548 3.567114 5.593928 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991508 6.008081 43 H 7.368714 2.559799 4.514153 5.767061 5.364679 44 H 4.108318 2.313098 6.128543 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717477 2.046571 46 H 4.221828 4.646545 5.538139 2.604293 5.144469 47 H 3.518547 4.379209 6.626847 3.933374 5.938469 48 H 4.646105 3.475039 4.927576 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429571 6.390481 0.000000 9 N 9.083008 11.161446 7.616853 0.000000 10 C 1.321603 1.358164 5.710045 9.849454 0.000000 11 C 2.203381 1.322076 5.622081 11.240219 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342520 2.936185 9.932448 4.233660 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704540 6.833469 3.156241 10.327121 6.707393 16 C 4.711091 6.398082 1.304307 8.879928 5.968643 17 C 5.997135 8.001864 2.305017 7.760174 7.317597 18 C 5.207979 7.321511 1.376174 6.856096 6.512291 19 C 8.153583 10.291412 6.471179 1.163359 9.006876 20 C 5.575665 7.805379 2.454857 5.389449 6.798393 21 C 6.462750 8.719626 3.724415 4.831541 7.648987 22 C 7.175658 9.430190 4.867731 3.509057 8.251529 23 C 7.107237 9.311201 5.075045 2.592278 8.082033 24 C 6.308684 8.458285 4.238822 3.509269 7.277829 25 C 5.492521 7.666669 2.858267 4.832168 6.595778 26 C 3.956541 4.229989 4.394267 11.252935 4.540621 27 C 4.285106 4.257644 5.156893 11.401964 4.591685 28 C 5.349027 4.780782 6.511809 12.710873 5.401307 29 C 6.049648 5.253084 7.185871 13.809299 6.093155 30 C 5.821940 5.226269 6.663021 13.695086 6.053958 31 C 4.845276 4.734395 5.331328 12.482714 5.328044 32 H 2.100639 2.150681 6.335895 9.550243 1.081672 33 H 3.230915 2.150446 6.104119 12.182884 3.146765 34 H 3.244093 4.993176 1.871395 8.084038 4.359048 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861117 8.893530 3.349020 7.722134 8.170932 37 H 6.824870 9.042651 4.066021 5.637492 8.040839 38 H 7.996018 10.236481 5.828110 3.490161 9.043060 39 H 6.581206 8.608190 4.881061 3.490927 7.422740 40 H 5.110931 7.163568 2.511483 5.648211 6.181692 41 H 4.071570 4.329651 4.902118 10.586252 4.387290 42 H 6.986737 5.958525 8.262182 14.807143 6.900475 43 H 6.627071 5.915893 7.425731 14.613903 6.837942 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527668 4.201174 2.745721 9.134521 3.762863 46 H 5.591409 6.853676 2.959015 9.579971 6.576259 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028824 6.809968 4.157436 11.270756 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732669 4.781259 3.914684 4.691802 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281981 8.883464 8.850535 8.888888 9.227830 20 C 7.321847 5.299509 5.225501 4.916065 5.463557 21 C 8.296083 6.323470 6.462055 6.129625 6.763635 22 C 9.167534 7.399504 7.522740 7.323847 7.871838 23 C 9.170478 7.597957 7.554993 7.514545 7.902723 24 C 8.299166 6.772813 6.532827 6.569519 6.830932 25 C 7.332742 5.582680 5.284206 5.209737 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493849 5.048854 4.347037 5.135730 5.138071 30 C 4.199805 4.366738 3.844403 4.425715 4.666132 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157499 6.596032 7.552776 33 H 1.080664 2.847510 3.526871 4.801229 5.821443 34 H 4.365931 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535401 6.468711 6.753633 6.299215 7.052406 38 H 9.998903 8.254147 8.482645 8.257798 8.857621 39 H 8.556024 7.242462 6.880325 7.045017 7.164375 40 H 6.799352 5.117473 4.578738 4.582174 4.735845 41 H 3.864710 3.802707 2.723001 3.875157 3.838152 42 H 5.317829 6.094004 5.431359 6.189482 6.109389 43 H 4.862908 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193518 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201822 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750648 8.692784 29 C 6.577139 8.977076 8.523888 12.808934 9.494790 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713078 32 H 6.759464 7.928159 7.032790 8.803402 7.107633 33 H 5.676760 7.563838 7.156548 11.194095 8.009231 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646338 6.839397 42 H 7.644925 10.048592 9.603846 13.824030 10.567394 43 H 6.510146 8.765873 8.639110 13.541962 9.826088 44 H 3.359001 5.079782 4.953021 9.799768 6.063347 45 H 2.559325 3.872747 3.486412 8.044743 4.415804 46 H 2.756281 4.797668 4.168665 8.517690 5.050027 47 H 2.702896 4.532621 4.420898 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189073 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849212 6.649382 27 C 8.626745 9.520299 9.268238 8.057028 6.988825 28 C 10.013041 10.904590 10.627080 9.395071 8.353976 29 C 10.780092 11.772780 11.621965 10.443723 9.319230 30 C 10.267466 11.363528 11.376713 10.291142 9.073509 31 C 8.911928 10.034651 10.110673 9.076479 7.823895 32 H 7.867472 8.299734 8.023361 7.273108 6.785124 33 H 9.013163 9.971216 10.031252 9.140871 8.092031 34 H 5.029539 5.920318 5.767782 4.661051 3.470596 35 H 6.797985 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951194 8.567424 7.305159 6.340686 42 H 11.858652 12.838874 12.658547 11.460488 10.359556 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008912 8.164291 8.484999 7.726826 6.498054 45 H 5.334542 6.432043 6.740162 6.042628 4.862019 46 H 6.414539 7.393460 7.255446 6.089000 4.861686 47 H 6.811012 7.960329 8.092218 7.109950 5.798133 48 H 7.817979 8.910327 8.888745 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411274 6.186161 6.971280 7.045963 33 H 3.029877 3.510032 3.877422 3.859451 3.416729 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975152 10.539346 11.924632 12.764109 12.310563 39 H 8.075046 8.096454 9.378547 10.519670 10.509923 40 H 5.840155 6.067108 7.410091 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960763 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491123 5.257612 47 H 4.009168 4.748928 5.679545 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986967 4.937419 0.000000 35 H 2.822265 7.099926 4.713166 3.478063 0.000000 36 H 7.829450 8.733363 8.487916 5.171036 5.219397 37 H 9.082588 8.327744 9.187042 5.558407 6.815498 38 H 10.966888 9.048677 10.807338 6.942573 8.936775 39 H 9.374137 7.326246 9.422372 4.961475 8.060636 40 H 7.073684 6.437660 7.516828 2.702916 5.604246 41 H 3.371253 5.057037 4.095689 3.176298 4.531468 42 H 3.392062 7.728210 4.621484 6.934235 6.071577 43 H 2.137780 7.850323 3.939596 6.552772 4.572899 44 H 2.797608 5.163370 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552913 3.055814 46 H 4.260038 7.310678 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745736 3.861945 2.517265 48 H 3.079505 7.764846 5.621629 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991253 7.242777 5.377113 42 H 11.087191 12.184141 13.834689 11.494194 9.442578 43 H 9.715104 11.114767 13.068675 11.478333 9.188118 44 H 5.965663 7.011487 8.965230 8.253492 6.074761 45 H 4.771480 5.428512 7.244078 6.627496 4.575421 46 H 5.813910 6.860715 8.424548 6.308437 3.967555 47 H 5.432654 7.011762 8.900363 7.515216 5.116886 48 H 6.732058 8.111574 9.907312 8.017852 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916953 6.925601 6.014276 4.911072 4.845060 48 H 3.563131 5.188298 4.585998 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573139478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029066769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000016 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3310 1981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2374. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 -0.000003035 -0.000001851 2 9 -0.000000462 -0.000001625 -0.000000970 3 9 0.000002181 0.000002605 0.000001247 4 8 0.000000641 0.000000792 0.000000248 5 7 -0.000002213 0.000000767 0.000000779 6 7 -0.000002066 0.000001356 0.000001201 7 7 -0.000002749 0.000002071 0.000001772 8 7 0.000000344 -0.000000860 -0.000000680 9 7 0.000000092 0.000002017 0.000001206 10 6 -0.000002774 0.000002394 0.000002084 11 6 -0.000002401 0.000001131 0.000001272 12 6 -0.000001439 -0.000000482 -0.000000034 13 6 0.000000195 -0.000000084 -0.000000168 14 6 0.000000734 -0.000001323 -0.000000927 15 6 0.000002301 -0.000001079 -0.000001058 16 6 0.000000382 -0.000001708 -0.000001116 17 6 -0.000000442 -0.000002497 -0.000001609 18 6 0.000000044 -0.000001392 -0.000000852 19 6 0.000000147 0.000001431 0.000000906 20 6 0.000000043 -0.000000668 -0.000000368 21 6 -0.000000708 -0.000001009 -0.000000607 22 6 -0.000000506 -0.000000435 -0.000000149 23 6 -0.000000011 0.000000752 0.000000478 24 6 0.000000778 0.000001108 0.000000604 25 6 0.000000795 0.000000384 0.000000133 26 6 0.000000474 0.000000183 0.000000063 27 6 0.000001250 0.000001237 0.000000543 28 6 0.000001335 0.000001576 0.000000858 29 6 0.000001145 0.000000853 0.000000292 30 6 0.000000504 -0.000000255 -0.000000243 31 6 0.000000055 -0.000000518 -0.000000327 32 1 -0.000003002 0.000003075 0.000002448 33 1 -0.000002323 0.000000708 0.000000827 34 1 0.000000608 0.000000363 0.000000308 35 1 0.000000331 -0.000001986 -0.000001335 36 1 -0.000000651 -0.000003145 -0.000001850 37 1 -0.000001299 -0.000001847 -0.000000961 38 1 -0.000001221 -0.000000648 -0.000000208 39 1 0.000001369 0.000001940 0.000001009 40 1 0.000001320 0.000000721 0.000000205 41 1 0.000001449 0.000001834 0.000000917 42 1 0.000001352 0.000001118 0.000000491 43 1 0.000000136 -0.000000840 -0.000000554 44 1 -0.000001855 -0.000001019 -0.000000384 45 1 -0.000001710 -0.000000575 -0.000000073 46 1 0.000002713 -0.000000444 -0.000000760 47 1 0.000002720 -0.000001966 -0.000001722 48 1 0.000002600 -0.000000977 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000034 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -5.46D-11 DEPred=-9.78D-12 R= 5.58D+00 Trust test= 5.58D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.88701197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A59 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A62 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A68 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A69 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A70 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A75 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 A76 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A77 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10987 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D11 3.13983 -0.00000 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0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.896385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824169 3 9 0 2.464224 9.475801 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923566 7 7 0 2.699881 12.491260 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263592 11.912351 10 6 0 3.051020 11.701031 5.500382 11 6 0 1.453050 12.115842 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296837 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015958 4.735890 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089879 6.417068 10.052484 22 6 0 0.857221 5.852484 10.892013 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251688 5.350569 8.964498 25 6 0 1.295004 5.914464 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323247 2.033710 28 6 0 1.350988 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748826 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737379 5.970428 33 1 0 0.791160 12.502619 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956946 4.125578 36 1 0 -2.739527 7.104586 8.979827 37 1 0 -0.985645 6.851679 10.484773 38 1 0 0.697448 5.832029 11.965097 39 1 0 3.163573 4.934071 8.548899 40 1 0 1.454368 5.936691 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529215 11.547650 0.425440 44 1 0 -0.975086 11.056994 4.874438 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495022 3.601593 48 1 0 -1.346510 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414365 3.857453 5.491192 2.828179 0.000000 6 N 5.918664 5.158677 6.044078 3.047587 1.349151 7 N 7.604251 5.267276 5.338010 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074953 10 C 7.199031 5.799408 5.911986 3.990906 2.080843 11 C 6.558809 3.964820 5.037616 3.754219 1.344717 12 C 4.052408 3.005696 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744834 3.802890 5.648842 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250792 17 C 1.714922 6.302494 9.520255 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667908 10.762679 5.995796 6.960612 22 C 6.075047 9.888373 11.539434 6.874200 7.863137 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249895 9.820766 5.529116 7.077630 25 C 4.973003 7.936145 8.906643 4.399955 6.066401 26 C 5.254860 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045401 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621763 32 H 7.994056 6.873603 6.522678 4.708324 3.122848 33 H 6.728615 3.344502 4.855361 4.247164 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793491 37 H 4.426877 8.677921 11.294881 6.499519 7.203622 38 H 6.776610 10.749751 12.580002 7.892965 8.702676 39 H 7.115644 9.692812 9.657538 5.724750 7.417931 40 H 4.911214 7.321513 7.914560 3.567129 5.593964 41 H 6.561619 4.514828 2.592975 2.248644 3.694512 42 H 8.887388 4.508521 2.599822 5.991507 6.008068 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108306 2.313100 6.128542 3.364951 2.072361 45 H 3.472941 3.844877 6.735544 2.717477 2.046572 46 H 4.221832 4.646542 5.538146 2.604292 5.144472 47 H 3.518554 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927585 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083027 11.161476 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849485 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833471 3.156239 10.327117 6.707391 16 C 4.711099 6.398088 1.304306 8.879927 5.968651 17 C 5.997145 8.001867 2.305017 7.760174 7.317607 18 C 5.207993 7.321522 1.376173 6.856095 6.512307 19 C 8.153602 10.291441 6.471179 1.163359 9.006906 20 C 5.575682 7.805396 2.454857 5.389448 6.798414 21 C 6.462756 8.719629 3.724413 4.831542 7.648996 22 C 7.175666 9.430199 4.867730 3.509057 8.251542 23 C 7.107256 9.311227 5.075044 2.592278 8.082062 24 C 6.308715 8.458326 4.238823 3.509268 7.277871 25 C 5.492552 7.666707 2.858268 4.832168 6.595817 26 C 3.956525 4.229982 4.394268 11.252932 4.540607 27 C 4.285081 4.257636 5.156893 11.401960 4.591662 28 C 5.348998 4.780765 6.511810 12.710868 5.401276 29 C 6.049622 5.253061 7.185872 13.809296 6.093125 30 C 5.821920 5.226248 6.663021 13.695084 6.053934 31 C 4.845262 4.734380 5.331328 12.482712 5.328027 32 H 2.100639 2.150680 6.335913 9.550282 1.081672 33 H 3.230915 2.150446 6.104126 12.182902 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861127 8.893531 3.349020 7.722133 8.170941 37 H 6.824866 9.042640 4.066019 5.637493 8.040836 38 H 7.996020 10.236482 5.828108 3.490162 9.043066 39 H 6.581245 8.608245 4.881062 3.490926 7.422794 40 H 5.110972 7.163619 2.511485 5.648211 6.181742 41 H 4.071543 4.329649 4.902119 10.586247 4.387269 42 H 6.986709 5.958499 8.262183 14.807140 6.900442 43 H 6.627053 5.915869 7.425732 14.613902 6.837918 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762868 46 H 5.591405 6.853682 2.959013 9.579965 6.576259 47 H 6.617915 7.836975 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732664 4.781256 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.282000 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225499 4.916065 5.463556 21 C 8.296080 6.323459 6.462048 6.129623 6.763635 22 C 9.167535 7.399496 7.522734 7.323845 7.871838 23 C 9.170495 7.597958 7.554991 7.514543 7.902720 24 C 8.299197 6.772822 6.532831 6.569519 6.830927 25 C 7.332772 5.582690 5.284211 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688099 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493840 5.048851 4.347037 5.135733 5.138075 30 C 4.199793 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081205 5.685941 5.840073 4.953262 5.697629 37 H 8.535383 6.468693 6.753621 6.299212 7.052409 38 H 9.998896 8.254134 8.482636 8.257795 8.857622 39 H 8.556067 7.242478 6.880334 7.045018 7.164368 40 H 6.799394 5.117493 4.578750 4.582176 4.735837 41 H 3.864719 3.802703 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830260 6.574603 11.406287 7.713077 32 H 6.759474 7.928175 7.032810 8.803441 7.107660 33 H 5.676759 7.563828 7.156549 11.194111 8.009237 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079772 4.953015 9.799768 6.063343 45 H 2.559328 3.872743 3.486411 8.044742 4.415803 46 H 2.756281 4.797671 4.168665 8.517686 5.050025 47 H 2.702897 4.532626 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949004 7.849216 6.649387 27 C 8.626737 9.520292 9.268235 8.057032 6.988829 28 C 10.013034 10.904583 10.627078 9.395074 8.353980 29 C 10.780086 11.772773 11.621963 10.443727 9.319235 30 C 10.267459 11.363522 11.376711 10.291145 9.073513 31 C 8.911922 10.034645 10.110672 9.076482 7.823900 32 H 7.867488 8.299755 8.023397 7.273157 6.785169 33 H 9.013154 9.971213 10.031266 9.140899 8.092057 34 H 5.029532 5.920312 5.767780 4.661055 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151325 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305163 6.340690 42 H 11.858645 12.838867 12.658544 11.460491 10.359560 43 H 11.003388 12.152331 12.248317 11.207791 9.956584 44 H 7.008899 8.164281 8.484997 7.726833 6.498061 45 H 5.334531 6.432034 6.740162 6.042637 4.862030 46 H 6.414540 7.393459 7.255442 6.088993 4.861680 47 H 6.811016 7.960331 8.092215 7.109943 5.798125 48 H 7.817978 8.910326 8.888741 7.764262 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506529 5.411244 6.186122 6.971243 7.045934 33 H 3.029891 3.510054 3.877441 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289872 9.586883 10.019058 9.199671 37 H 8.272321 9.073226 10.446623 11.099607 10.462021 38 H 9.975142 10.539336 11.924621 12.764099 12.310554 39 H 8.075054 8.096462 9.378555 10.519677 10.509930 40 H 5.840165 6.067119 7.410102 8.421891 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785993 5.491127 5.257613 47 H 4.009170 4.748933 5.679552 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986975 4.937437 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733379 8.487903 5.171035 5.219397 37 H 9.082578 8.327747 9.187019 5.558397 6.815494 38 H 10.966879 9.048690 10.807326 6.942564 8.936773 39 H 9.374144 7.326307 9.422413 4.961482 8.060638 40 H 7.073693 6.437715 7.516868 2.702930 5.604248 41 H 3.371253 5.057008 4.095715 3.176298 4.531471 42 H 3.392062 7.728168 4.621492 6.934235 6.071579 43 H 2.137780 7.850295 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683801 3.641946 2.564584 45 H 4.096523 4.613902 3.792832 2.552915 3.055819 46 H 4.260038 7.310676 6.159209 2.615240 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764835 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963954 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731756 9.991242 7.242785 5.377126 42 H 11.087191 12.184130 13.834678 11.494201 9.442588 43 H 9.715103 11.114756 13.068667 11.478340 9.188126 44 H 5.965652 7.011465 8.965215 8.253505 6.074776 45 H 4.771476 5.428493 7.244064 6.627511 4.575441 46 H 5.813914 6.860717 8.424548 6.308428 3.967544 47 H 5.432661 7.011771 8.900368 7.515204 5.116872 48 H 6.732062 8.111575 9.907311 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067820 1.773146 0.000000 46 H 3.523815 6.455023 6.092634 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845064 48 H 3.563138 5.188304 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574293993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030221024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000012 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1611 1395. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000245 -0.000002993 -0.000001917 2 9 -0.000000524 -0.000001595 -0.000000912 3 9 0.000002073 0.000002614 0.000001312 4 8 0.000000590 0.000000715 0.000000458 5 7 -0.000001872 0.000000594 0.000000862 6 7 -0.000002448 0.000001565 0.000001294 7 7 -0.000002802 0.000002299 0.000001890 8 7 0.000000450 -0.000000879 -0.000000619 9 7 0.000000187 0.000001979 0.000001297 10 6 -0.000002710 0.000002157 0.000001911 11 6 -0.000002460 0.000001059 0.000001083 12 6 -0.000001384 -0.000000239 0.000000069 13 6 0.000000094 -0.000000205 -0.000000117 14 6 0.000000760 -0.000001291 -0.000000977 15 6 0.000002300 -0.000001203 -0.000001190 16 6 0.000000429 -0.000001593 -0.000001058 17 6 -0.000000328 -0.000002574 -0.000001486 18 6 0.000000048 -0.000001367 -0.000000976 19 6 -0.000000040 0.000001499 0.000000757 20 6 0.000000024 -0.000000669 -0.000000459 21 6 -0.000000678 -0.000001069 -0.000000471 22 6 -0.000000689 -0.000000356 -0.000000110 23 6 0.000000197 0.000000674 0.000000456 24 6 0.000000815 0.000001111 0.000000623 25 6 0.000000789 0.000000430 0.000000132 26 6 0.000000513 0.000000159 -0.000000022 27 6 0.000001084 0.000001259 0.000000645 28 6 0.000001576 0.000001539 0.000000669 29 6 0.000001081 0.000000848 0.000000356 30 6 0.000000389 -0.000000222 -0.000000200 31 6 0.000000246 -0.000000601 -0.000000391 32 1 -0.000002998 0.000003064 0.000002481 33 1 -0.000002294 0.000000681 0.000000817 34 1 0.000000522 0.000000517 0.000000102 35 1 0.000000372 -0.000002003 -0.000001325 36 1 -0.000000733 -0.000003134 -0.000001869 37 1 -0.000001300 -0.000001880 -0.000000963 38 1 -0.000001240 -0.000000661 -0.000000213 39 1 0.000001378 0.000001965 0.000000986 40 1 0.000001339 0.000000718 0.000000232 41 1 0.000001459 0.000001836 0.000000903 42 1 0.000001370 0.000001120 0.000000453 43 1 0.000000159 -0.000000834 -0.000000564 44 1 -0.000001820 -0.000001039 -0.000000290 45 1 -0.000001712 -0.000000650 -0.000000138 46 1 0.000002707 -0.000000437 -0.000000750 47 1 0.000002734 -0.000001927 -0.000001704 48 1 0.000002595 -0.000000978 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000032 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 2.64D-11 DEPred=-5.90D-12 R=-4.47D+00 Trust test=-4.47D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.78432386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -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 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.906507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984556 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464210 9.475789 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095213 6 7 0 2.109123 10.876169 5.923587 7 7 0 2.699903 12.491238 4.453089 8 7 0 -0.529462 7.361486 6.476717 9 7 0 3.814896 4.263606 11.912353 10 6 0 3.051024 11.701017 5.500407 11 6 0 1.453074 12.115825 4.224252 12 6 0 -0.144419 10.404217 5.144750 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099896 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735902 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417054 10.052481 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251701 5.350594 8.964500 25 6 0 1.295016 5.914487 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893632 10.448153 2.145099 32 1 0 4.024542 11.737363 5.970466 33 1 0 0.791196 12.502599 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739529 7.104577 8.979823 37 1 0 -0.985661 6.851648 10.484769 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163593 4.934113 8.548903 40 1 0 1.454387 5.936726 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529222 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495027 3.601593 48 1 0 -1.346516 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857458 5.491203 2.828172 0.000000 6 N 5.918657 5.158683 6.044111 3.047592 1.349151 7 N 7.604255 5.267291 5.338027 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022893 8.918359 10.074938 10 C 7.199027 5.799420 5.912021 3.990902 2.080843 11 C 6.558818 3.964833 5.037615 3.754203 1.344717 12 C 4.052414 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878457 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078203 20 C 3.979944 7.583908 9.423987 4.683237 5.988810 21 C 4.700435 8.667913 10.762686 5.995803 6.960615 22 C 6.075046 9.888377 11.539442 6.874206 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916690 24 C 6.290302 9.249890 9.820763 5.529110 7.077604 25 C 4.973005 7.936140 8.906638 4.399949 6.066375 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045414 30 C 6.926739 2.346904 3.614158 4.797022 4.627960 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994048 6.873615 6.522724 4.708324 3.122847 33 H 6.728631 3.344516 4.855338 4.247142 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677931 11.294892 6.499530 7.203637 38 H 6.776609 10.749757 12.580014 7.892974 8.702682 39 H 7.115645 9.692804 9.657530 5.724740 7.417895 40 H 4.911216 7.321504 7.914547 3.567113 5.593926 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008082 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108320 2.313097 6.128543 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538139 2.604294 5.144469 47 H 3.518547 4.379209 6.626847 3.933374 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390480 0.000000 9 N 9.083004 11.161441 7.616853 0.000000 10 C 1.321603 1.358164 5.710043 9.849449 0.000000 11 C 2.203381 1.322076 5.622080 11.240216 2.086644 12 C 2.430592 3.595027 3.343741 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711090 6.398082 1.304306 8.879927 5.968642 17 C 5.997134 8.001863 2.305017 7.760174 7.317596 18 C 5.207977 7.321509 1.376174 6.856096 6.512289 19 C 8.153579 10.291408 6.471179 1.163359 9.006871 20 C 5.575663 7.805377 2.454857 5.389448 6.798390 21 C 6.462748 8.719624 3.724415 4.831541 7.648985 22 C 7.175656 9.430187 4.867731 3.509057 8.251525 23 C 7.107233 9.311197 5.075045 2.592278 8.082029 24 C 6.308681 8.458281 4.238822 3.509268 7.277825 25 C 5.492518 7.666665 2.858267 4.832168 6.595774 26 C 3.956541 4.229989 4.394267 11.252934 4.540622 27 C 4.285107 4.257644 5.156892 11.401963 4.591685 28 C 5.349027 4.780783 6.511809 12.710872 5.401308 29 C 6.049649 5.253085 7.185871 13.809298 6.093156 30 C 5.821941 5.226271 6.663021 13.695086 6.053960 31 C 4.845277 4.734396 5.331328 12.482713 5.328045 32 H 2.100639 2.150681 6.335893 9.550237 1.081672 33 H 3.230915 2.150446 6.104118 12.182881 3.146765 34 H 3.244092 4.993174 1.871395 8.084037 4.359046 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861116 8.893529 3.349020 7.722134 8.170930 37 H 6.824869 9.042650 4.066021 5.637492 8.040838 38 H 7.996016 10.236479 5.828110 3.490161 9.043057 39 H 6.581202 8.608185 4.881061 3.490927 7.422735 40 H 5.110928 7.163565 2.511483 5.648211 6.181688 41 H 4.071569 4.329650 4.902118 10.586251 4.387290 42 H 6.986738 5.958526 8.262182 14.807142 6.900477 43 H 6.627072 5.915895 7.425731 14.613902 6.837943 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134520 3.762863 46 H 5.591408 6.853675 2.959016 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732669 4.781259 3.914684 4.691802 18 C 6.620000 4.331809 4.226515 3.661933 4.345186 19 C 10.281978 8.883463 8.850535 8.888888 9.227830 20 C 7.321846 5.299509 5.225500 4.916065 5.463557 21 C 8.296082 6.323470 6.462055 6.129625 6.763635 22 C 9.167532 7.399504 7.522740 7.323847 7.871839 23 C 9.170475 7.597956 7.554992 7.514545 7.902723 24 C 8.299163 6.772812 6.532827 6.569519 6.830933 25 C 7.332740 5.582679 5.284206 5.209738 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493849 5.048854 4.347037 5.135730 5.138070 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092113 2.557070 3.118737 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821443 34 H 4.365930 2.663780 1.921353 2.471824 3.048571 35 H 4.862592 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685948 5.840076 4.953261 5.697625 37 H 8.535400 6.468712 6.753633 6.299215 7.052406 38 H 9.998902 8.254146 8.482645 8.257798 8.857621 39 H 8.556020 7.242461 6.880325 7.045017 7.164376 40 H 6.799349 5.117472 4.578737 4.582175 4.735846 41 H 3.864709 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109389 43 H 4.862909 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225622 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406287 7.713077 32 H 6.759463 7.928158 7.032787 8.803397 7.107630 33 H 5.676760 7.563839 7.156548 11.194092 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359002 5.079784 4.953022 9.799768 6.063347 45 H 2.559325 3.872747 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050028 47 H 2.702896 4.532621 4.420899 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626744 9.520299 9.268237 8.057028 6.988824 28 C 10.013041 10.904590 10.627080 9.395070 8.353975 29 C 10.780092 11.772780 11.621965 10.443723 9.319230 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911928 10.034651 10.110673 9.076478 7.823895 32 H 7.867469 8.299730 8.023356 7.273103 6.785119 33 H 9.013162 9.971215 10.031250 9.140868 8.092029 34 H 5.029539 5.920318 5.767781 4.661051 3.470596 35 H 6.797985 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567424 7.305159 6.340685 42 H 11.858652 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008913 8.164291 8.484999 7.726826 6.498054 45 H 5.334542 6.432043 6.740162 6.042628 4.862019 46 H 6.414540 7.393460 7.255447 6.089001 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506548 5.411274 6.186162 6.971282 7.045964 33 H 3.029878 3.510031 3.877422 3.859451 3.416731 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272332 9.073237 10.446635 11.099619 10.462031 38 H 9.975151 10.539346 11.924632 12.764109 12.310563 39 H 8.075045 8.096453 9.378546 10.519669 10.509922 40 H 5.840154 6.067107 7.410090 8.421881 8.264977 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491123 5.257611 47 H 4.009169 4.748928 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362698 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986965 4.937418 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829450 8.733361 8.487917 5.171036 5.219397 37 H 9.082589 8.327742 9.187042 5.558407 6.815498 38 H 10.966888 9.048673 10.807337 6.942572 8.936775 39 H 9.374136 7.326240 9.422369 4.961474 8.060636 40 H 7.073683 6.437656 7.516826 2.702916 5.604246 41 H 3.371253 5.057036 4.095688 3.176298 4.531469 42 H 3.392062 7.728212 4.621485 6.934235 6.071577 43 H 2.137780 7.850325 3.939598 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055814 46 H 4.260037 7.310677 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242776 5.377112 42 H 11.087191 12.184141 13.834689 11.494193 9.442577 43 H 9.715104 11.114767 13.068675 11.478332 9.188117 44 H 5.965665 7.011488 8.965230 8.253491 6.074761 45 H 4.771480 5.428513 7.244078 6.627496 4.575421 46 H 5.813910 6.860715 8.424548 6.308438 3.967556 47 H 5.432654 7.011762 8.900363 7.515217 5.116887 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916953 6.925601 6.014276 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573682469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029609763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2299 216. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2428 95. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000191 -0.000003039 -0.000001849 2 9 -0.000000486 -0.000001617 -0.000000955 3 9 0.000002154 0.000002610 0.000001266 4 8 0.000000642 0.000000783 0.000000265 5 7 -0.000002173 0.000000782 0.000000743 6 7 -0.000002074 0.000001334 0.000001284 7 7 -0.000002832 0.000002044 0.000001818 8 7 0.000000410 -0.000000888 -0.000000651 9 7 0.000000102 0.000002013 0.000001215 10 6 -0.000002739 0.000002413 0.000002012 11 6 -0.000002367 0.000001188 0.000001203 12 6 -0.000001463 -0.000000473 -0.000000022 13 6 0.000000195 -0.000000129 -0.000000147 14 6 0.000000742 -0.000001328 -0.000000940 15 6 0.000002301 -0.000001094 -0.000001074 16 6 0.000000325 -0.000001659 -0.000001139 17 6 -0.000000419 -0.000002503 -0.000001609 18 6 0.000000009 -0.000001395 -0.000000814 19 6 0.000000187 0.000001402 0.000000942 20 6 0.000000035 -0.000000664 -0.000000382 21 6 -0.000000715 -0.000001007 -0.000000597 22 6 -0.000000581 -0.000000398 -0.000000135 23 6 0.000000009 0.000000744 0.000000476 24 6 0.000000789 0.000001110 0.000000552 25 6 0.000000781 0.000000395 0.000000119 26 6 0.000000484 0.000000182 0.000000062 27 6 0.000001258 0.000001238 0.000000526 28 6 0.000001352 0.000001583 0.000000826 29 6 0.000001146 0.000000842 0.000000318 30 6 0.000000510 -0.000000254 -0.000000257 31 6 0.000000063 -0.000000509 -0.000000355 32 1 -0.000003013 0.000003064 0.000002454 33 1 -0.000002307 0.000000689 0.000000851 34 1 0.000000591 0.000000385 0.000000287 35 1 0.000000331 -0.000001983 -0.000001334 36 1 -0.000000650 -0.000003142 -0.000001869 37 1 -0.000001291 -0.000001852 -0.000000965 38 1 -0.000001222 -0.000000648 -0.000000201 39 1 0.000001378 0.000001935 0.000001001 40 1 0.000001322 0.000000718 0.000000205 41 1 0.000001450 0.000001833 0.000000919 42 1 0.000001353 0.000001117 0.000000494 43 1 0.000000139 -0.000000841 -0.000000553 44 1 -0.000001855 -0.000001017 -0.000000377 45 1 -0.000001713 -0.000000590 -0.000000061 46 1 0.000002716 -0.000000444 -0.000000757 47 1 0.000002722 -0.000001959 -0.000001718 48 1 0.000002600 -0.000000974 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000029 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -2.96D-11 DEPred=-5.91D-12 R= 5.00D+00 Trust test= 5.00D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.52738688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.272069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464224 9.475800 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923566 7 7 0 2.699882 12.491259 4.453075 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263593 11.912351 10 6 0 3.051020 11.701030 5.500382 11 6 0 1.453051 12.115841 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296837 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089879 6.417067 10.052484 22 6 0 0.857220 5.852483 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251689 5.350570 8.964498 25 6 0 1.295005 5.914466 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203944 9.323246 2.033710 28 6 0 1.350987 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737378 5.970428 33 1 0 0.791162 12.502618 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104585 8.979827 37 1 0 -0.985646 6.851676 10.484773 38 1 0 0.697447 5.832026 11.965097 39 1 0 3.163574 4.934074 8.548900 40 1 0 1.454370 5.936694 7.061480 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 -0.975085 11.056994 4.874438 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495023 3.601593 48 1 0 -1.346511 7.412870 2.400685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414366 3.857453 5.491192 2.828178 0.000000 6 N 5.918664 5.158677 6.044079 3.047587 1.349151 7 N 7.604252 5.267277 5.338010 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074953 10 C 7.199032 5.799409 5.911987 3.990906 2.080843 11 C 6.558810 3.964821 5.037615 3.754219 1.344717 12 C 4.052409 3.005696 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744834 3.802890 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250792 17 C 1.714922 6.302495 9.520255 4.940033 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505281 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667909 10.762679 5.995796 6.960613 22 C 6.075047 9.888373 11.539435 6.874200 7.863138 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249894 9.820766 5.529115 7.077628 25 C 4.973003 7.936145 8.906643 4.399955 6.066399 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994057 6.873603 6.522679 4.708324 3.122848 33 H 6.728616 3.344502 4.855360 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793492 37 H 4.426877 8.677922 11.294882 6.499520 7.203624 38 H 6.776610 10.749751 12.580003 7.892966 8.702677 39 H 7.115644 9.692811 9.657538 5.724749 7.417929 40 H 4.911214 7.321512 7.914559 3.567127 5.593961 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368714 2.559799 4.514153 5.767060 5.364669 44 H 4.108307 2.313100 6.128542 3.364951 2.072361 45 H 3.472942 3.844877 6.735544 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144471 47 H 3.518553 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083026 11.161475 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849483 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711099 6.398087 1.304306 8.879927 5.968651 17 C 5.997145 8.001867 2.305017 7.760174 7.317607 18 C 5.207992 7.321522 1.376173 6.856095 6.512306 19 C 8.153602 10.291440 6.471178 1.163359 9.006905 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462757 8.719630 3.724413 4.831541 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251543 23 C 7.107255 9.311226 5.075044 2.592278 8.082061 24 C 6.308713 8.458324 4.238823 3.509268 7.277869 25 C 5.492550 7.666705 2.858268 4.832167 6.595815 26 C 3.956525 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257636 5.156893 11.401960 4.591662 28 C 5.348998 4.780765 6.511810 12.710868 5.401277 29 C 6.049623 5.253062 7.185872 13.809296 6.093125 30 C 5.821921 5.226248 6.663021 13.695084 6.053934 31 C 4.845263 4.734380 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550281 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924845 6.118859 36 H 6.861128 8.893531 3.349020 7.722133 8.170941 37 H 6.824867 9.042642 4.066019 5.637492 8.040837 38 H 7.996021 10.236483 5.828108 3.490162 9.043067 39 H 6.581242 8.608241 4.881062 3.490926 7.422791 40 H 5.110969 7.163616 2.511485 5.648211 6.181739 41 H 4.071544 4.329648 4.902119 10.586247 4.387270 42 H 6.986710 5.958500 8.262183 14.807140 6.900443 43 H 6.627054 5.915870 7.425732 14.613901 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959013 9.579966 6.576259 47 H 6.617915 7.836974 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732664 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225500 4.916065 5.463556 21 C 8.296081 6.323461 6.462049 6.129623 6.763635 22 C 9.167536 7.399497 7.522734 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299195 6.772822 6.532831 6.569519 6.830927 25 C 7.332770 5.582690 5.284211 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685942 5.840074 4.953262 5.697628 37 H 8.535385 6.468695 6.753622 6.299212 7.052408 38 H 9.998897 8.254135 8.482637 8.257795 8.857622 39 H 8.556064 7.242477 6.880333 7.045018 7.164368 40 H 6.799392 5.117491 4.578748 4.582176 4.735837 41 H 3.864719 3.802703 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715527 10.201820 6.704984 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201986 7.933821 12.641437 9.044799 31 C 4.514053 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928175 7.032809 8.803439 7.107659 33 H 5.676759 7.563829 7.156549 11.194110 8.009237 34 H 2.412190 4.131127 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824475 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567394 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079773 4.953016 9.799768 6.063343 45 H 2.559328 3.872744 3.486411 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532626 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189070 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999525 8.949004 7.849216 6.649387 27 C 8.626738 9.520292 9.268235 8.057031 6.988829 28 C 10.013035 10.904583 10.627078 9.395074 8.353980 29 C 10.780086 11.772774 11.621963 10.443726 9.319234 30 C 10.267460 11.363522 11.376711 10.291145 9.073512 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867488 8.299755 8.023396 7.273155 6.785166 33 H 9.013156 9.971214 10.031266 9.140897 8.092056 34 H 5.029533 5.920313 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305162 6.340690 42 H 11.858646 12.838867 12.658544 11.460491 10.359559 43 H 11.003389 12.152332 12.248317 11.207790 9.956584 44 H 7.008900 8.164282 8.484998 7.726833 6.498060 45 H 5.334532 6.432035 6.740162 6.042637 4.862029 46 H 6.414540 7.393459 7.255442 6.088994 4.861680 47 H 6.811016 7.960331 8.092215 7.109943 5.798126 48 H 7.817978 8.910326 8.888741 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411245 6.186123 6.971244 7.045935 33 H 3.029890 3.510053 3.877441 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199671 37 H 8.272322 9.073227 10.446624 11.099608 10.462022 38 H 9.975143 10.539337 11.924622 12.764100 12.310555 39 H 8.075053 8.096461 9.378554 10.519677 10.509929 40 H 5.840164 6.067118 7.410100 8.421890 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207652 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829449 8.733379 8.487904 5.171036 5.219397 37 H 9.082579 8.327749 9.187021 5.558398 6.815495 38 H 10.966880 9.048691 10.807328 6.942565 8.936773 39 H 9.374144 7.326303 9.422410 4.961481 8.060638 40 H 7.073692 6.437712 7.516866 2.702929 5.604247 41 H 3.371253 5.057009 4.095714 3.176298 4.531471 42 H 3.392062 7.728169 4.621492 6.934235 6.071579 43 H 2.137780 7.850296 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055819 46 H 4.260038 7.310675 6.159208 2.615241 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621637 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307958 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731757 9.991242 7.242784 5.377125 42 H 11.087191 12.184131 13.834679 11.494200 9.442587 43 H 9.715103 11.114757 13.068668 11.478339 9.188125 44 H 5.965653 7.011467 8.965216 8.253504 6.074774 45 H 4.771476 5.428495 7.244065 6.627510 4.575439 46 H 5.813914 6.860717 8.424548 6.308428 3.967545 47 H 5.432661 7.011770 8.900368 7.515205 5.116873 48 H 6.732062 8.111575 9.907311 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067820 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845064 48 H 3.563137 5.188304 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574252094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030179132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3027 2457. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000242 -0.000002996 -0.000001910 2 9 -0.000000530 -0.000001595 -0.000000907 3 9 0.000002065 0.000002615 0.000001318 4 8 0.000000604 0.000000720 0.000000454 5 7 -0.000001927 0.000000610 0.000000821 6 7 -0.000002396 0.000001536 0.000001346 7 7 -0.000002853 0.000002259 0.000001899 8 7 0.000000471 -0.000000894 -0.000000597 9 7 0.000000135 0.000002010 0.000001251 10 6 -0.000002708 0.000002196 0.000001879 11 6 -0.000002382 0.000001106 0.000001075 12 6 -0.000001408 -0.000000269 0.000000061 13 6 0.000000092 -0.000000213 -0.000000108 14 6 0.000000767 -0.000001286 -0.000000981 15 6 0.000002298 -0.000001210 -0.000001190 16 6 0.000000400 -0.000001587 -0.000001064 17 6 -0.000000303 -0.000002579 -0.000001501 18 6 0.000000038 -0.000001370 -0.000000954 19 6 0.000000214 0.000001349 0.000000983 20 6 0.000000023 -0.000000665 -0.000000460 21 6 -0.000000681 -0.000001063 -0.000000529 22 6 -0.000000834 -0.000000285 -0.000000063 23 6 0.000000098 0.000000731 0.000000372 24 6 0.000000825 0.000001121 0.000000458 25 6 0.000000738 0.000000455 0.000000137 26 6 0.000000508 0.000000162 -0.000000014 27 6 0.000001101 0.000001255 0.000000635 28 6 0.000001573 0.000001546 0.000000657 29 6 0.000001084 0.000000842 0.000000365 30 6 0.000000398 -0.000000224 -0.000000211 31 6 0.000000237 -0.000000587 -0.000000398 32 1 -0.000003003 0.000003059 0.000002484 33 1 -0.000002296 0.000000672 0.000000828 34 1 0.000000517 0.000000516 0.000000108 35 1 0.000000370 -0.000001999 -0.000001324 36 1 -0.000000731 -0.000003130 -0.000001876 37 1 -0.000001287 -0.000001888 -0.000000958 38 1 -0.000001222 -0.000000672 -0.000000185 39 1 0.000001408 0.000001948 0.000000996 40 1 0.000001348 0.000000711 0.000000246 41 1 0.000001459 0.000001834 0.000000907 42 1 0.000001368 0.000001120 0.000000457 43 1 0.000000159 -0.000000835 -0.000000562 44 1 -0.000001823 -0.000001032 -0.000000295 45 1 -0.000001709 -0.000000657 -0.000000130 46 1 0.000002708 -0.000000436 -0.000000749 47 1 0.000002733 -0.000001927 -0.000001703 48 1 0.000002595 -0.000000976 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000031 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 3.18D-11 DEPred=-5.27D-12 R=-6.04D+00 Trust test=-6.04D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.59672752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.323640D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984556 6.706574 2 9 0 -2.013902 10.796828 2.824172 3 9 0 2.464210 9.475789 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095212 6 7 0 2.109124 10.876169 5.923587 7 7 0 2.699903 12.491238 4.453088 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814897 4.263606 11.912354 10 6 0 3.051024 11.701017 5.500406 11 6 0 1.453073 12.115825 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099896 3.447590 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296831 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735902 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089887 6.417053 10.052481 22 6 0 0.857214 5.852472 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251701 5.350594 8.964500 25 6 0 1.295016 5.914487 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737364 5.970464 33 1 0 0.791196 12.502599 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739530 7.104576 8.979822 37 1 0 -0.985662 6.851648 10.484769 38 1 0 0.697433 5.832003 11.965094 39 1 0 3.163594 4.934113 8.548903 40 1 0 1.454387 5.936726 7.061482 41 1 0 1.972789 8.705778 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857458 5.491203 2.828172 0.000000 6 N 5.918658 5.158683 6.044111 3.047592 1.349151 7 N 7.604256 5.267291 5.338026 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022894 8.918359 10.074939 10 C 7.199028 5.799419 5.912020 3.990902 2.080843 11 C 6.558819 3.964832 5.037615 3.754203 1.344717 12 C 4.052415 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078203 20 C 3.979944 7.583908 9.423987 4.683237 5.988810 21 C 4.700435 8.667913 10.762686 5.995803 6.960615 22 C 6.075046 9.888377 11.539442 6.874206 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916690 24 C 6.290302 9.249890 9.820763 5.529110 7.077604 25 C 4.973005 7.936140 8.906638 4.399949 6.066375 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423560 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994049 6.873614 6.522723 4.708324 3.122847 33 H 6.728631 3.344515 4.855338 4.247142 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793494 37 H 4.426876 8.677931 11.294893 6.499530 7.203638 38 H 6.776609 10.749757 12.580014 7.892975 8.702683 39 H 7.115645 9.692804 9.657530 5.724740 7.417895 40 H 4.911216 7.321504 7.914547 3.567113 5.593926 41 H 6.561618 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108320 2.313097 6.128543 3.364951 2.072362 45 H 3.472944 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538139 2.604294 5.144469 47 H 3.518546 4.379209 6.626847 3.933374 5.938469 48 H 4.646104 3.475038 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390480 0.000000 9 N 9.083005 11.161442 7.616853 0.000000 10 C 1.321603 1.358164 5.710043 9.849450 0.000000 11 C 2.203381 1.322076 5.622081 11.240217 2.086644 12 C 2.430592 3.595027 3.343741 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327122 6.707393 16 C 4.711091 6.398082 1.304307 8.879928 5.968643 17 C 5.997135 8.001864 2.305017 7.760174 7.317597 18 C 5.207978 7.321510 1.376173 6.856096 6.512290 19 C 8.153580 10.291409 6.471179 1.163359 9.006873 20 C 5.575664 7.805378 2.454857 5.389449 6.798391 21 C 6.462749 8.719625 3.724415 4.831541 7.648986 22 C 7.175657 9.430188 4.867731 3.509057 8.251527 23 C 7.107234 9.311198 5.075045 2.592278 8.082030 24 C 6.308681 8.458281 4.238822 3.509268 7.277825 25 C 5.492518 7.666666 2.858267 4.832168 6.595774 26 C 3.956541 4.229989 4.394267 11.252934 4.540621 27 C 4.285106 4.257644 5.156892 11.401964 4.591685 28 C 5.349027 4.780782 6.511809 12.710872 5.401307 29 C 6.049649 5.253084 7.185871 13.809298 6.093156 30 C 5.821940 5.226270 6.663021 13.695086 6.053959 31 C 4.845277 4.734396 5.331328 12.482713 5.328045 32 H 2.100639 2.150681 6.335894 9.550238 1.081672 33 H 3.230915 2.150446 6.104118 12.182882 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359046 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861117 8.893530 3.349020 7.722134 8.170932 37 H 6.824870 9.042651 4.066021 5.637492 8.040839 38 H 7.996017 10.236480 5.828110 3.490161 9.043059 39 H 6.581202 8.608185 4.881061 3.490927 7.422735 40 H 5.110928 7.163565 2.511483 5.648211 6.181688 41 H 4.071569 4.329650 4.902118 10.586251 4.387289 42 H 6.986737 5.958525 8.262182 14.807143 6.900476 43 H 6.627071 5.915894 7.425731 14.613903 6.837943 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134520 3.762863 46 H 5.591409 6.853675 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732670 4.781259 3.914684 4.691801 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281979 8.883463 8.850535 8.888888 9.227831 20 C 7.321846 5.299509 5.225500 4.916065 5.463557 21 C 8.296083 6.323470 6.462055 6.129625 6.763635 22 C 9.167533 7.399504 7.522740 7.323847 7.871839 23 C 9.170476 7.597957 7.554992 7.514545 7.902724 24 C 8.299163 6.772812 6.532826 6.569519 6.830933 25 C 7.332740 5.582679 5.284205 5.209737 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493849 5.048854 4.347037 5.135730 5.138070 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118737 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821443 34 H 4.365930 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685948 5.840076 4.953261 5.697625 37 H 8.535401 6.468712 6.753633 6.299215 7.052406 38 H 9.998902 8.254147 8.482645 8.257798 8.857621 39 H 8.556020 7.242461 6.880324 7.045017 7.164376 40 H 6.799349 5.117472 4.578737 4.582174 4.735846 41 H 3.864709 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109389 43 H 4.862909 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514053 6.830262 6.574604 11.406288 7.713077 32 H 6.759463 7.928159 7.032788 8.803398 7.107631 33 H 5.676760 7.563839 7.156548 11.194093 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359002 5.079784 4.953022 9.799768 6.063347 45 H 2.559325 3.872748 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050028 47 H 2.702896 4.532620 4.420898 9.432840 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849212 6.649382 27 C 8.626745 9.520299 9.268237 8.057027 6.988824 28 C 10.013041 10.904590 10.627080 9.395070 8.353975 29 C 10.780092 11.772780 11.621965 10.443723 9.319230 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911928 10.034651 10.110673 9.076478 7.823895 32 H 7.867470 8.299731 8.023357 7.273104 6.785120 33 H 9.013163 9.971215 10.031251 9.140868 8.092029 34 H 5.029539 5.920318 5.767781 4.661051 3.470596 35 H 6.797985 8.064120 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567424 7.305159 6.340685 42 H 11.858652 12.838874 12.658546 11.460487 10.359555 43 H 11.003394 12.152337 12.248318 11.207786 9.956580 44 H 7.008913 8.164292 8.484999 7.726826 6.498054 45 H 5.334542 6.432044 6.740162 6.042628 4.862019 46 H 6.414540 7.393460 7.255447 6.089001 4.861687 47 H 6.811012 7.960329 8.092218 7.109952 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506548 5.411273 6.186161 6.971281 7.045964 33 H 3.029878 3.510031 3.877422 3.859451 3.416730 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272333 9.073238 10.446635 11.099619 10.462032 38 H 9.975152 10.539346 11.924632 12.764109 12.310563 39 H 8.075045 8.096453 9.378546 10.519669 10.509922 40 H 5.840154 6.067107 7.410090 8.421880 8.264977 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491122 5.257611 47 H 4.009168 4.748928 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986965 4.937418 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829450 8.733363 8.487917 5.171037 5.219397 37 H 9.082589 8.327743 9.187042 5.558407 6.815498 38 H 10.966888 9.048675 10.807338 6.942573 8.936775 39 H 9.374136 7.326240 9.422369 4.961474 8.060636 40 H 7.073683 6.437656 7.516826 2.702915 5.604246 41 H 3.371253 5.057036 4.095688 3.176298 4.531469 42 H 3.392062 7.728211 4.621484 6.934235 6.071577 43 H 2.137780 7.850324 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055814 46 H 4.260037 7.310677 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861946 2.517265 48 H 3.079505 7.764845 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731769 9.991253 7.242775 5.377112 42 H 11.087191 12.184141 13.834689 11.494193 9.442577 43 H 9.715104 11.114767 13.068675 11.478332 9.188117 44 H 5.965665 7.011488 8.965231 8.253491 6.074760 45 H 4.771481 5.428513 7.244078 6.627496 4.575421 46 H 5.813910 6.860715 8.424548 6.308438 3.967556 47 H 5.432654 7.011762 8.900363 7.515217 5.116887 48 H 6.732058 8.111574 9.907312 8.017853 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092632 4.758722 4.400693 47 H 4.916953 6.925601 6.014275 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573454484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029381768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2428 95. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 -0.000003039 -0.000001848 2 9 -0.000000488 -0.000001616 -0.000000956 3 9 0.000002153 0.000002610 0.000001266 4 8 0.000000641 0.000000782 0.000000271 5 7 -0.000002180 0.000000759 0.000000765 6 7 -0.000002091 0.000001344 0.000001271 7 7 -0.000002805 0.000002052 0.000001839 8 7 0.000000408 -0.000000882 -0.000000668 9 7 0.000000110 0.000002009 0.000001223 10 6 -0.000002742 0.000002416 0.000001994 11 6 -0.000002370 0.000001175 0.000001202 12 6 -0.000001453 -0.000000458 -0.000000018 13 6 0.000000185 -0.000000125 -0.000000148 14 6 0.000000746 -0.000001325 -0.000000940 15 6 0.000002300 -0.000001100 -0.000001079 16 6 0.000000332 -0.000001659 -0.000001136 17 6 -0.000000424 -0.000002504 -0.000001603 18 6 0.000000004 -0.000001390 -0.000000818 19 6 0.000000111 0.000001447 0.000000876 20 6 0.000000042 -0.000000668 -0.000000380 21 6 -0.000000699 -0.000001017 -0.000000587 22 6 -0.000000535 -0.000000420 -0.000000147 23 6 0.000000019 0.000000740 0.000000474 24 6 0.000000790 0.000001103 0.000000616 25 6 0.000000789 0.000000392 0.000000134 26 6 0.000000487 0.000000180 0.000000056 27 6 0.000001245 0.000001239 0.000000538 28 6 0.000001363 0.000001579 0.000000820 29 6 0.000001142 0.000000844 0.000000318 30 6 0.000000501 -0.000000252 -0.000000252 31 6 0.000000074 -0.000000517 -0.000000356 32 1 -0.000003015 0.000003063 0.000002455 33 1 -0.000002317 0.000000695 0.000000841 34 1 0.000000588 0.000000389 0.000000281 35 1 0.000000335 -0.000001986 -0.000001332 36 1 -0.000000656 -0.000003141 -0.000001867 37 1 -0.000001295 -0.000001850 -0.000000962 38 1 -0.000001221 -0.000000647 -0.000000211 39 1 0.000001369 0.000001940 0.000001004 40 1 0.000001324 0.000000717 0.000000201 41 1 0.000001450 0.000001834 0.000000919 42 1 0.000001354 0.000001118 0.000000491 43 1 0.000000139 -0.000000840 -0.000000554 44 1 -0.000001850 -0.000001019 -0.000000372 45 1 -0.000001711 -0.000000591 -0.000000067 46 1 0.000002716 -0.000000443 -0.000000757 47 1 0.000002723 -0.000001958 -0.000001717 48 1 0.000002599 -0.000000974 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000028 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -1.32D-11 DEPred=-5.32D-12 R= 2.48D+00 Trust test= 2.48D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.43166287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.929525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464223 9.475800 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082882 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923567 7 7 0 2.699883 12.491258 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263593 11.912351 10 6 0 3.051021 11.701030 5.500383 11 6 0 1.453052 12.115841 4.224252 12 6 0 -0.144420 10.404215 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519712 7.874379 5.800287 17 6 0 -2.201391 7.296836 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089880 6.417066 10.052484 22 6 0 0.857220 5.852482 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251690 5.350572 8.964498 25 6 0 1.295006 5.914467 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203944 9.323246 2.033709 28 6 0 1.350987 9.800104 0.739062 29 6 0 0.394717 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737377 5.970429 33 1 0 0.791163 12.502618 3.462582 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104584 8.979827 37 1 0 -0.985647 6.851675 10.484773 38 1 0 0.697446 5.832025 11.965097 39 1 0 3.163575 4.934076 8.548900 40 1 0 1.454370 5.936695 7.061480 41 1 0 1.972797 8.705783 2.481431 42 1 0 0.543997 10.955179 -0.885121 43 1 0 -1.529216 11.547650 0.425439 44 1 0 -0.975085 11.056995 4.874438 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495023 3.601593 48 1 0 -1.346511 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414366 3.857453 5.491192 2.828178 0.000000 6 N 5.918664 5.158677 6.044080 3.047587 1.349151 7 N 7.604252 5.267277 5.338011 4.417409 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074952 10 C 7.199032 5.799409 5.911988 3.990906 2.080843 11 C 6.558810 3.964821 5.037615 3.754218 1.344717 12 C 4.052409 3.005696 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744833 3.802890 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302495 9.520255 4.940033 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078216 20 C 3.979944 7.583908 9.423986 4.683237 5.988819 21 C 4.700435 8.667909 10.762679 5.995797 6.960613 22 C 6.075047 9.888373 11.539435 6.874201 7.863138 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249894 9.820766 5.529115 7.077627 25 C 4.973003 7.936144 8.906642 4.399954 6.066398 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926739 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994057 6.873603 6.522680 4.708324 3.122848 33 H 6.728617 3.344503 4.855360 4.247162 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793492 37 H 4.426877 8.677922 11.294882 6.499520 7.203625 38 H 6.776610 10.749752 12.580004 7.892967 8.702677 39 H 7.115644 9.692811 9.657537 5.724748 7.417927 40 H 4.911214 7.321512 7.914558 3.567127 5.593959 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368714 2.559799 4.514153 5.767060 5.364669 44 H 4.108308 2.313099 6.128542 3.364951 2.072361 45 H 3.472942 3.844877 6.735545 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144471 47 H 3.518553 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390493 0.000000 9 N 9.083026 11.161474 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849482 0.000000 11 C 2.203381 1.322076 5.622090 11.240238 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711098 6.398087 1.304306 8.879927 5.968651 17 C 5.997145 8.001867 2.305017 7.760174 7.317607 18 C 5.207992 7.321521 1.376173 6.856096 6.512306 19 C 8.153601 10.291439 6.471179 1.163359 9.006904 20 C 5.575681 7.805395 2.454857 5.389448 6.798412 21 C 6.462757 8.719630 3.724413 4.831542 7.648997 22 C 7.175667 9.430199 4.867730 3.509057 8.251542 23 C 7.107254 9.311225 5.075044 2.592278 8.082060 24 C 6.308712 8.458322 4.238823 3.509268 7.277867 25 C 5.492549 7.666703 2.858268 4.832168 6.595813 26 C 3.956526 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257636 5.156893 11.401961 4.591663 28 C 5.348999 4.780766 6.511810 12.710868 5.401278 29 C 6.049624 5.253062 7.185872 13.809296 6.093126 30 C 5.821921 5.226249 6.663021 13.695084 6.053935 31 C 4.845263 4.734381 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550279 1.081672 33 H 3.230915 2.150446 6.104126 12.182900 3.146765 34 H 3.244096 4.993190 1.871396 8.084035 4.359056 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861128 8.893532 3.349020 7.722133 8.170941 37 H 6.824868 9.042643 4.066019 5.637492 8.040838 38 H 7.996021 10.236483 5.828108 3.490162 9.043067 39 H 6.581240 8.608239 4.881062 3.490926 7.422788 40 H 5.110967 7.163614 2.511485 5.648211 6.181737 41 H 4.071545 4.329648 4.902119 10.586247 4.387270 42 H 6.986710 5.958501 8.262183 14.807140 6.900444 43 H 6.627054 5.915870 7.425732 14.613902 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959013 9.579966 6.576259 47 H 6.617915 7.836974 3.472763 10.541401 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732665 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281998 8.883465 8.850534 8.888886 9.227827 20 C 7.321857 5.299508 5.225500 4.916065 5.463556 21 C 8.296081 6.323461 6.462049 6.129623 6.763635 22 C 9.167536 7.399497 7.522735 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299194 6.772821 6.532831 6.569519 6.830928 25 C 7.332769 5.582689 5.284210 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365945 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081207 5.685942 5.840074 4.953262 5.697628 37 H 8.535386 6.468696 6.753623 6.299212 7.052408 38 H 9.998898 8.254136 8.482637 8.257795 8.857622 39 H 8.556063 7.242476 6.880332 7.045018 7.164369 40 H 6.799390 5.117490 4.578748 4.582176 4.735838 41 H 3.864719 3.802704 2.723000 3.875160 3.838157 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862894 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715528 10.201820 6.704984 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201986 7.933821 12.641437 9.044799 31 C 4.514053 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928174 7.032809 8.803438 7.107658 33 H 5.676759 7.563830 7.156549 11.194109 8.009237 34 H 2.412190 4.131127 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824475 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048593 9.603846 13.824027 10.567394 43 H 6.510146 8.765873 8.639110 13.541960 9.826087 44 H 3.358996 5.079774 4.953016 9.799768 6.063343 45 H 2.559328 3.872744 3.486411 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532625 4.420900 9.432836 5.596719 48 H 3.435155 5.726816 5.396808 10.189070 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999526 8.949004 7.849216 6.649386 27 C 8.626738 9.520292 9.268235 8.057031 6.988829 28 C 10.013035 10.904583 10.627078 9.395073 8.353980 29 C 10.780087 11.772774 11.621963 10.443726 9.319234 30 C 10.267460 11.363523 11.376711 10.291145 9.073512 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867488 8.299754 8.023395 7.273153 6.785164 33 H 9.013156 9.971214 10.031265 9.140896 8.092055 34 H 5.029533 5.920313 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261549 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305162 6.340690 42 H 11.858646 12.838868 12.658544 11.460491 10.359559 43 H 11.003389 12.152332 12.248317 11.207790 9.956583 44 H 7.008901 8.164282 8.484998 7.726832 6.498060 45 H 5.334532 6.432036 6.740162 6.042636 4.862028 46 H 6.414540 7.393459 7.255443 6.088994 4.861681 47 H 6.811015 7.960331 8.092215 7.109944 5.798126 48 H 7.817978 8.910326 8.888742 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411245 6.186124 6.971245 7.045935 33 H 3.029890 3.510052 3.877440 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199672 37 H 8.272323 9.073227 10.446625 11.099609 10.462022 38 H 9.975144 10.539337 11.924622 12.764100 12.310556 39 H 8.075052 8.096461 9.378554 10.519676 10.509929 40 H 5.840164 6.067118 7.410100 8.421890 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491126 5.257613 47 H 4.009170 4.748933 5.679551 6.002379 5.433433 48 H 2.665080 3.207652 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829449 8.733379 8.487905 5.171036 5.219397 37 H 9.082579 8.327749 9.187022 5.558398 6.815495 38 H 10.966880 9.048691 10.807328 6.942565 8.936773 39 H 9.374143 7.326301 9.422409 4.961481 8.060638 40 H 7.073691 6.437709 7.516864 2.702928 5.604247 41 H 3.371253 5.057009 4.095713 3.176298 4.531471 42 H 3.392062 7.728171 4.621491 6.934235 6.071579 43 H 2.137780 7.850297 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055818 46 H 4.260037 7.310675 6.159208 2.615241 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079504 7.764836 5.621637 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731758 9.991243 7.242783 5.377124 42 H 11.087191 12.184131 13.834680 11.494200 9.442586 43 H 9.715103 11.114758 13.068668 11.478339 9.188125 44 H 5.965654 7.011468 8.965217 8.253503 6.074774 45 H 4.771477 5.428496 7.244066 6.627509 4.575438 46 H 5.813914 6.860717 8.424548 6.308429 3.967545 47 H 5.432660 7.011770 8.900368 7.515206 5.116873 48 H 6.732061 8.111575 9.907311 8.017846 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925606 6.014276 4.911068 4.845063 48 H 3.563137 5.188303 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574146808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030073853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 856. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000242 -0.000002993 -0.000001916 2 9 -0.000000525 -0.000001596 -0.000000910 3 9 0.000002072 0.000002614 0.000001313 4 8 0.000000599 0.000000719 0.000000458 5 7 -0.000001893 0.000000603 0.000000846 6 7 -0.000002432 0.000001549 0.000001308 7 7 -0.000002819 0.000002280 0.000001888 8 7 0.000000455 -0.000000880 -0.000000623 9 7 0.000000187 0.000001979 0.000001296 10 6 -0.000002707 0.000002181 0.000001901 11 6 -0.000002436 0.000001077 0.000001087 12 6 -0.000001392 -0.000000255 0.000000061 13 6 0.000000086 -0.000000207 -0.000000118 14 6 0.000000765 -0.000001286 -0.000000974 15 6 0.000002298 -0.000001209 -0.000001189 16 6 0.000000418 -0.000001599 -0.000001055 17 6 -0.000000322 -0.000002575 -0.000001496 18 6 0.000000044 -0.000001368 -0.000000968 19 6 -0.000000038 0.000001498 0.000000762 20 6 0.000000026 -0.000000666 -0.000000468 21 6 -0.000000673 -0.000001073 -0.000000469 22 6 -0.000000689 -0.000000353 -0.000000111 23 6 0.000000193 0.000000676 0.000000451 24 6 0.000000811 0.000001109 0.000000623 25 6 0.000000790 0.000000430 0.000000135 26 6 0.000000512 0.000000161 -0.000000018 27 6 0.000001089 0.000001258 0.000000645 28 6 0.000001573 0.000001543 0.000000665 29 6 0.000001085 0.000000845 0.000000357 30 6 0.000000390 -0.000000223 -0.000000203 31 6 0.000000243 -0.000000596 -0.000000390 32 1 -0.000002996 0.000003062 0.000002484 33 1 -0.000002293 0.000000678 0.000000825 34 1 0.000000522 0.000000516 0.000000107 35 1 0.000000371 -0.000002001 -0.000001324 36 1 -0.000000735 -0.000003132 -0.000001867 37 1 -0.000001302 -0.000001878 -0.000000962 38 1 -0.000001239 -0.000000660 -0.000000214 39 1 0.000001377 0.000001964 0.000000985 40 1 0.000001339 0.000000715 0.000000233 41 1 0.000001459 0.000001836 0.000000904 42 1 0.000001369 0.000001121 0.000000455 43 1 0.000000159 -0.000000835 -0.000000564 44 1 -0.000001822 -0.000001036 -0.000000294 45 1 -0.000001710 -0.000000654 -0.000000136 46 1 0.000002706 -0.000000436 -0.000000750 47 1 0.000002734 -0.000001928 -0.000001704 48 1 0.000002595 -0.000000977 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000030 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 7.73D-12 DEPred=-4.93D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.43645730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.791598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984556 6.706574 2 9 0 -2.013902 10.796828 2.824172 3 9 0 2.464210 9.475790 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160496 5.095213 6 7 0 2.109124 10.876168 5.923587 7 7 0 2.699903 12.491238 4.453088 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814897 4.263607 11.912354 10 6 0 3.051024 11.701017 5.500406 11 6 0 1.453073 12.115825 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099896 3.447589 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296831 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735902 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417054 10.052481 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251701 5.350595 8.964500 25 6 0 1.295016 5.914487 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024543 11.737363 5.970464 33 1 0 0.791196 12.502599 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739530 7.104576 8.979822 37 1 0 -0.985661 6.851648 10.484769 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163594 4.934113 8.548903 40 1 0 1.454387 5.936726 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874434 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651310 47 1 0 -2.273884 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414370 3.857458 5.491203 2.828172 0.000000 6 N 5.918658 5.158683 6.044111 3.047592 1.349151 7 N 7.604256 5.267291 5.338026 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619545 13.022893 8.918358 10.074938 10 C 7.199028 5.799419 5.912020 3.990902 2.080843 11 C 6.558819 3.964833 5.037615 3.754203 1.344717 12 C 4.052415 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078202 20 C 3.979944 7.583908 9.423987 4.683237 5.988810 21 C 4.700435 8.667913 10.762686 5.995803 6.960615 22 C 6.075046 9.888377 11.539442 6.874206 7.863137 23 C 6.759568 10.151873 11.111768 6.676145 7.916690 24 C 6.290302 9.249890 9.820763 5.529110 7.077603 25 C 4.973005 7.936140 8.906638 4.399949 6.066375 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423560 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594081 1.355625 4.073139 3.684588 3.621772 32 H 7.994049 6.873614 6.522723 4.708324 3.122847 33 H 6.728631 3.344515 4.855338 4.247142 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677930 11.294892 6.499530 7.203637 38 H 6.776609 10.749757 12.580014 7.892974 8.702682 39 H 7.115645 9.692804 9.657530 5.724740 7.417895 40 H 4.911216 7.321504 7.914547 3.567113 5.593926 41 H 6.561618 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108321 2.313097 6.128542 3.364951 2.072362 45 H 3.472944 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538139 2.604294 5.144469 47 H 3.518546 4.379209 6.626847 3.933374 5.938469 48 H 4.646104 3.475038 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390480 0.000000 9 N 9.083004 11.161441 7.616853 0.000000 10 C 1.321603 1.358164 5.710043 9.849449 0.000000 11 C 2.203381 1.322076 5.622080 11.240216 2.086644 12 C 2.430592 3.595027 3.343741 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327122 6.707393 16 C 4.711090 6.398082 1.304306 8.879927 5.968642 17 C 5.997134 8.001864 2.305017 7.760174 7.317597 18 C 5.207978 7.321510 1.376173 6.856096 6.512290 19 C 8.153579 10.291408 6.471179 1.163359 9.006871 20 C 5.575663 7.805377 2.454857 5.389448 6.798390 21 C 6.462749 8.719624 3.724415 4.831541 7.648985 22 C 7.175656 9.430188 4.867731 3.509057 8.251526 23 C 7.107233 9.311197 5.075045 2.592278 8.082029 24 C 6.308681 8.458281 4.238822 3.509268 7.277824 25 C 5.492518 7.666665 2.858267 4.832168 6.595774 26 C 3.956541 4.229989 4.394267 11.252934 4.540621 27 C 4.285106 4.257644 5.156892 11.401963 4.591685 28 C 5.349026 4.780782 6.511809 12.710871 5.401307 29 C 6.049649 5.253084 7.185871 13.809298 6.093156 30 C 5.821940 5.226271 6.663021 13.695085 6.053959 31 C 4.845277 4.734396 5.331327 12.482713 5.328045 32 H 2.100639 2.150681 6.335893 9.550237 1.081672 33 H 3.230915 2.150446 6.104118 12.182881 3.146765 34 H 3.244092 4.993174 1.871395 8.084037 4.359046 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861117 8.893530 3.349020 7.722134 8.170931 37 H 6.824869 9.042651 4.066021 5.637492 8.040838 38 H 7.996016 10.236479 5.828110 3.490161 9.043058 39 H 6.581202 8.608185 4.881061 3.490927 7.422735 40 H 5.110927 7.163565 2.511483 5.648211 6.181687 41 H 4.071569 4.329649 4.902118 10.586251 4.387289 42 H 6.986737 5.958526 8.262182 14.807142 6.900476 43 H 6.627071 5.915895 7.425731 14.613902 6.837943 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134520 3.762863 46 H 5.591408 6.853675 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732670 4.781259 3.914684 4.691801 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281978 8.883463 8.850535 8.888888 9.227831 20 C 7.321846 5.299509 5.225500 4.916065 5.463558 21 C 8.296082 6.323470 6.462055 6.129625 6.763635 22 C 9.167532 7.399503 7.522740 7.323847 7.871839 23 C 9.170475 7.597956 7.554992 7.514545 7.902724 24 C 8.299163 6.772812 6.532826 6.569519 6.830933 25 C 7.332740 5.582679 5.284205 5.209738 5.523345 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493849 5.048854 4.347037 5.135730 5.138071 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092112 2.557070 3.118737 3.625005 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365930 2.663780 1.921353 2.471825 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685948 5.840076 4.953261 5.697625 37 H 8.535400 6.468712 6.753633 6.299215 7.052406 38 H 9.998902 8.254146 8.482645 8.257798 8.857621 39 H 8.556020 7.242461 6.880324 7.045017 7.164376 40 H 6.799349 5.117472 4.578737 4.582175 4.735846 41 H 3.864709 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109389 43 H 4.862909 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713077 32 H 6.759463 7.928158 7.032788 8.803397 7.107630 33 H 5.676760 7.563839 7.156548 11.194092 8.009230 34 H 2.412189 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359003 5.079784 4.953023 9.799768 6.063347 45 H 2.559325 3.872748 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050028 47 H 2.702896 4.532620 4.420899 9.432840 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057027 6.988824 28 C 10.013041 10.904590 10.627080 9.395070 8.353975 29 C 10.780092 11.772780 11.621965 10.443723 9.319230 30 C 10.267466 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034651 10.110673 9.076478 7.823895 32 H 7.867470 8.299730 8.023356 7.273103 6.785119 33 H 9.013162 9.971215 10.031250 9.140868 8.092029 34 H 5.029539 5.920318 5.767781 4.661051 3.470596 35 H 6.797984 8.064120 8.383643 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567423 7.305159 6.340685 42 H 11.858652 12.838873 12.658546 11.460487 10.359555 43 H 11.003394 12.152337 12.248318 11.207786 9.956580 44 H 7.008913 8.164291 8.484999 7.726826 6.498054 45 H 5.334542 6.432043 6.740162 6.042628 4.862019 46 H 6.414540 7.393461 7.255447 6.089001 4.861688 47 H 6.811012 7.960329 8.092219 7.109952 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411273 6.186161 6.971281 7.045964 33 H 3.029878 3.510032 3.877422 3.859452 3.416731 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761922 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586884 10.019058 9.199673 37 H 8.272332 9.073237 10.446635 11.099619 10.462031 38 H 9.975151 10.539346 11.924632 12.764109 12.310563 39 H 8.075045 8.096453 9.378546 10.519669 10.509922 40 H 5.840154 6.067107 7.410090 8.421881 8.264977 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986965 4.937418 0.000000 35 H 2.822265 7.099925 4.713167 3.478063 0.000000 36 H 7.829450 8.733362 8.487917 5.171037 5.219397 37 H 9.082589 8.327743 9.187042 5.558407 6.815498 38 H 10.966887 9.048674 10.807337 6.942572 8.936775 39 H 9.374136 7.326239 9.422369 4.961474 8.060636 40 H 7.073683 6.437655 7.516826 2.702915 5.604246 41 H 3.371253 5.057035 4.095688 3.176298 4.531469 42 H 3.392062 7.728211 4.621485 6.934235 6.071577 43 H 2.137780 7.850324 3.939598 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613897 3.792836 2.552914 3.055814 46 H 4.260037 7.310676 6.159195 2.615243 3.063802 47 H 4.433247 8.530170 6.745737 3.861946 2.517265 48 H 3.079505 7.764845 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242775 5.377112 42 H 11.087191 12.184141 13.834689 11.494193 9.442577 43 H 9.715104 11.114767 13.068675 11.478332 9.188117 44 H 5.965665 7.011488 8.965230 8.253491 6.074760 45 H 4.771481 5.428513 7.244078 6.627496 4.575421 46 H 5.813910 6.860715 8.424548 6.308438 3.967556 47 H 5.432654 7.011762 8.900363 7.515217 5.116887 48 H 6.732058 8.111574 9.907312 8.017853 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092632 4.758722 4.400693 47 H 4.916953 6.925602 6.014275 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573750111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029677395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 976. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2918 2801. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000203 -0.000003031 -0.000001845 2 9 -0.000000493 -0.000001616 -0.000000956 3 9 0.000002153 0.000002613 0.000001269 4 8 0.000000637 0.000000773 0.000000281 5 7 -0.000002168 0.000000683 0.000000849 6 7 -0.000002156 0.000001357 0.000001218 7 7 -0.000002718 0.000002052 0.000001909 8 7 0.000000393 -0.000000882 -0.000000661 9 7 0.000000082 0.000002026 0.000001198 10 6 -0.000002728 0.000002465 0.000001927 11 6 -0.000002395 0.000001166 0.000001202 12 6 -0.000001444 -0.000000435 -0.000000017 13 6 0.000000178 -0.000000126 -0.000000151 14 6 0.000000746 -0.000001324 -0.000000943 15 6 0.000002298 -0.000001101 -0.000001082 16 6 0.000000368 -0.000001674 -0.000001122 17 6 -0.000000414 -0.000002509 -0.000001588 18 6 0.000000017 -0.000001388 -0.000000839 19 6 0.000000300 0.000001333 0.000001045 20 6 0.000000037 -0.000000669 -0.000000377 21 6 -0.000000725 -0.000000998 -0.000000618 22 6 -0.000000669 -0.000000353 -0.000000106 23 6 -0.000000011 0.000000756 0.000000431 24 6 0.000000797 0.000001111 0.000000474 25 6 0.000000752 0.000000411 0.000000112 26 6 0.000000488 0.000000175 0.000000055 27 6 0.000001239 0.000001239 0.000000545 28 6 0.000001376 0.000001576 0.000000814 29 6 0.000001135 0.000000849 0.000000318 30 6 0.000000494 -0.000000252 -0.000000244 31 6 0.000000081 -0.000000518 -0.000000366 32 1 -0.000003026 0.000003057 0.000002450 33 1 -0.000002337 0.000000711 0.000000821 34 1 0.000000588 0.000000393 0.000000272 35 1 0.000000333 -0.000001985 -0.000001333 36 1 -0.000000655 -0.000003137 -0.000001873 37 1 -0.000001277 -0.000001852 -0.000000963 38 1 -0.000001211 -0.000000647 -0.000000181 39 1 0.000001389 0.000001920 0.000001004 40 1 0.000001322 0.000000709 0.000000216 41 1 0.000001453 0.000001834 0.000000918 42 1 0.000001356 0.000001119 0.000000488 43 1 0.000000141 -0.000000841 -0.000000555 44 1 -0.000001849 -0.000001022 -0.000000369 45 1 -0.000001712 -0.000000592 -0.000000072 46 1 0.000002716 -0.000000443 -0.000000756 47 1 0.000002724 -0.000001956 -0.000001718 48 1 0.000002600 -0.000000975 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000036 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 9.09D-12 DEPred=-4.79D-12 R=-1.90D+00 Trust test=-1.90D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.61561913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 -0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 -0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.152442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706577 2 9 0 -2.013902 10.796819 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049264 8.394189 4.507855 5 7 0 1.082880 11.160502 5.095208 6 7 0 2.109131 10.876171 5.923563 7 7 0 2.699877 12.491263 4.453075 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814891 4.263591 11.912351 10 6 0 3.051019 11.701032 5.500378 11 6 0 1.453046 12.115845 4.224254 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376695 7.099891 3.447590 16 6 0 -1.519712 7.874378 5.800287 17 6 0 -2.201390 7.296838 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015957 4.735890 11.210894 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417073 10.052485 22 6 0 0.857223 5.852489 10.892014 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251685 5.350562 8.964497 25 6 0 1.295001 5.914458 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203946 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024544 11.737379 5.970422 33 1 0 0.791154 12.502623 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956945 4.125577 36 1 0 -2.739526 7.104588 8.979828 37 1 0 -0.985640 6.851689 10.484774 38 1 0 0.697453 5.832038 11.965098 39 1 0 3.163568 4.934061 8.548898 40 1 0 1.454363 5.936681 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529215 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498532 6.482907 3.651313 47 1 0 -2.273878 6.495021 3.601592 48 1 0 -1.346509 7.412869 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414364 3.857452 5.491189 2.828180 0.000000 6 N 5.918664 5.158676 6.044071 3.047585 1.349151 7 N 7.604250 5.267275 5.338007 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352102 9 N 9.344814 12.619546 13.022888 8.918357 10.074954 10 C 7.199031 5.799407 5.911979 3.990906 2.080843 11 C 6.558807 3.964820 5.037616 3.754223 1.344717 12 C 4.052407 3.005696 5.794457 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900318 2.441686 3.831635 15 C 3.744835 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200258 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293926 19 C 8.184067 11.505281 12.133924 7.885541 9.078218 20 C 3.979944 7.583907 9.423986 4.683236 5.988820 21 C 4.700435 8.667906 10.762676 5.995794 6.960608 22 C 6.075047 9.888371 11.539432 6.874198 7.863134 23 C 6.759568 10.151874 11.111765 6.676143 7.916704 24 C 6.290301 9.249896 9.820768 5.529117 7.077634 25 C 4.973003 7.936146 8.906645 4.399957 6.066405 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626400 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848567 3.620325 2.355970 4.946636 5.045399 30 C 6.926738 2.346904 3.614158 4.797021 4.627947 31 C 5.594078 1.355625 4.073139 3.684588 3.621763 32 H 7.994057 6.873601 6.522668 4.708323 3.122848 33 H 6.728612 3.344501 4.855366 4.247168 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244497 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001378 6.793489 37 H 4.426877 8.677917 11.294877 6.499515 7.203615 38 H 6.776610 10.749748 12.579999 7.892963 8.702670 39 H 7.115643 9.692814 9.657541 5.724753 7.417938 40 H 4.911213 7.321516 7.914564 3.567133 5.593972 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368713 2.559799 4.514153 5.767060 5.364667 44 H 4.108304 2.313100 6.128541 3.364951 2.072361 45 H 3.472940 3.844878 6.735543 2.717477 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518556 4.379205 6.626857 3.933374 5.938470 48 H 4.646110 3.475035 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390496 0.000000 9 N 9.083029 11.161480 7.616852 0.000000 10 C 1.321603 1.358164 5.710062 9.849488 0.000000 11 C 2.203381 1.322076 5.622093 11.240242 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327116 6.707390 16 C 4.711099 6.398088 1.304306 8.879927 5.968652 17 C 5.997145 8.001866 2.305017 7.760174 7.317607 18 C 5.207993 7.321522 1.376173 6.856095 6.512308 19 C 8.153604 10.291445 6.471179 1.163359 9.006909 20 C 5.575683 7.805398 2.454857 5.389448 6.798416 21 C 6.462753 8.719626 3.724413 4.831542 7.648994 22 C 7.175664 9.430197 4.867730 3.509058 8.251541 23 C 7.107258 9.311230 5.075044 2.592278 8.082065 24 C 6.308720 8.458333 4.238823 3.509268 7.277878 25 C 5.492558 7.666714 2.858268 4.832168 6.595824 26 C 3.956522 4.229981 4.394268 11.252932 4.540604 27 C 4.285076 4.257634 5.156894 11.401960 4.591657 28 C 5.348991 4.780762 6.511810 12.710867 5.401270 29 C 6.049617 5.253058 7.185872 13.809295 6.093119 30 C 5.821917 5.226245 6.663021 13.695084 6.053930 31 C 4.845260 4.734378 5.331328 12.482712 5.328024 32 H 2.100639 2.150680 6.335915 9.550287 1.081672 33 H 3.230915 2.150446 6.104128 12.182904 3.146765 34 H 3.244096 4.993194 1.871397 8.084034 4.359058 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893529 3.349020 7.722133 8.170941 37 H 6.824860 9.042633 4.066018 5.637493 8.040830 38 H 7.996016 10.236477 5.828107 3.490162 9.043062 39 H 6.581253 8.608256 4.881062 3.490926 7.422805 40 H 5.110982 7.163631 2.511486 5.648211 6.181754 41 H 4.071537 4.329648 4.902120 10.586247 4.387264 42 H 6.986703 5.958495 8.262183 14.807139 6.900436 43 H 6.627050 5.915866 7.425731 14.613901 6.837914 44 H 3.262784 3.967371 4.052493 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591403 6.853684 2.959012 9.579965 6.576259 47 H 6.617915 7.836975 3.472763 10.541400 7.685211 48 H 6.028813 6.809966 4.157434 11.270750 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413983 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732662 4.781256 3.914684 4.691805 18 C 6.620006 4.331806 4.226513 3.661932 4.345186 19 C 10.282002 8.883465 8.850534 8.888886 9.227826 20 C 7.321858 5.299507 5.225499 4.916064 5.463556 21 C 8.296076 6.323456 6.462046 6.129622 6.763636 22 C 9.167532 7.399493 7.522732 7.323844 7.871838 23 C 9.170497 7.597957 7.554991 7.514543 7.902719 24 C 8.299203 6.772825 6.532833 6.569519 6.830926 25 C 7.332778 5.582693 5.284213 5.209738 5.523337 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493840 5.048851 4.347037 5.135733 5.138076 30 C 4.199792 4.366736 3.844403 4.425716 4.666134 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552772 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365949 2.663783 1.921354 2.471826 3.048570 35 H 4.862586 2.744967 2.170136 1.093037 2.158187 36 H 8.081203 5.685939 5.840073 4.953262 5.697630 37 H 8.535376 6.468687 6.753617 6.299210 7.052410 38 H 9.998891 8.254129 8.482633 8.257794 8.857622 39 H 8.556077 7.242483 6.880336 7.045018 7.164366 40 H 6.799405 5.117498 4.578753 4.582177 4.735835 41 H 3.864721 3.802702 2.723000 3.875161 3.838160 42 H 5.317818 6.094001 5.431359 6.189485 6.109396 43 H 4.862891 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988898 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977076 8.523887 12.808930 9.494788 30 C 5.864822 8.201986 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759475 7.928176 7.032811 8.803445 7.107663 33 H 5.676759 7.563826 7.156548 11.194112 8.009237 34 H 2.412190 4.131127 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673169 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765872 8.639109 13.541960 9.826087 44 H 3.358995 5.079770 4.953014 9.799767 6.063342 45 H 2.559328 3.872742 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517685 5.050025 47 H 2.702897 4.532628 4.420900 9.432835 5.596719 48 H 3.435155 5.726818 5.396809 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520289 9.268235 8.057033 6.988831 28 C 10.013032 10.904580 10.627077 9.395075 8.353982 29 C 10.780083 11.772771 11.621963 10.443728 9.319236 30 C 10.267457 11.363520 11.376711 10.291147 9.073514 31 C 8.911920 10.034643 10.110672 9.076484 7.823901 32 H 7.867486 8.299754 8.023401 7.273166 6.785177 33 H 9.013150 9.971210 10.031267 9.140905 8.092063 34 H 5.029530 5.920310 5.767779 4.661056 3.470603 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567421 7.305164 6.340692 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152329 12.248317 11.207792 9.956585 44 H 7.008895 8.164278 8.484997 7.726835 6.498063 45 H 5.334527 6.432031 6.740162 6.042640 4.862033 46 H 6.414540 7.393459 7.255441 6.088992 4.861678 47 H 6.811018 7.960333 8.092215 7.109941 5.798124 48 H 7.817978 8.910326 8.888741 7.764261 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506526 5.411238 6.186115 6.971235 7.045929 33 H 3.029894 3.510059 3.877446 3.859463 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048138 5.009179 5.062404 4.102055 36 H 7.271799 8.289872 9.586883 10.019057 9.199671 37 H 8.272317 9.073222 10.446620 11.099604 10.462017 38 H 9.975139 10.539333 11.924618 12.764096 12.310551 39 H 8.075056 8.096465 9.378558 10.519680 10.509933 40 H 5.840169 6.067123 7.410105 8.421895 8.264990 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960763 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491128 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362674 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986975 4.937441 0.000000 35 H 2.822265 7.099924 4.713159 3.478065 0.000000 36 H 7.829448 8.733380 8.487899 5.171035 5.219397 37 H 9.082574 8.327742 9.187010 5.558394 6.815493 38 H 10.966876 9.048687 10.807320 6.942562 8.936772 39 H 9.374147 7.326320 9.422422 4.961484 8.060639 40 H 7.073696 6.437727 7.516878 2.702935 5.604248 41 H 3.371253 5.057001 4.095720 3.176297 4.531472 42 H 3.392062 7.728160 4.621494 6.934235 6.071580 43 H 2.137780 7.850291 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055819 46 H 4.260038 7.310674 6.159212 2.615240 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764833 5.621641 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991238 7.242788 5.377131 42 H 11.087191 12.184126 13.834675 11.494204 9.442591 43 H 9.715102 11.114753 13.068664 11.478342 9.188129 44 H 5.965650 7.011459 8.965210 8.253509 6.074780 45 H 4.771474 5.428486 7.244059 6.627515 4.575447 46 H 5.813915 6.860718 8.424549 6.308426 3.967541 47 H 5.432663 7.011774 8.900370 7.515201 5.116868 48 H 6.732063 8.111576 9.907312 8.017844 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957389 4.510143 0.000000 45 H 4.539567 7.164287 6.067820 1.773145 0.000000 46 H 3.523817 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925608 6.014276 4.911067 4.845064 48 H 3.563139 5.188305 4.585999 4.420073 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574933614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030860587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000015 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1611 1395. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000215 -0.000002998 -0.000001899 2 9 -0.000000554 -0.000001586 -0.000000893 3 9 0.000002044 0.000002618 0.000001336 4 8 0.000000617 0.000000707 0.000000488 5 7 -0.000001896 0.000000619 0.000000812 6 7 -0.000002417 0.000001511 0.000001425 7 7 -0.000002905 0.000002234 0.000001971 8 7 0.000000536 -0.000000906 -0.000000623 9 7 0.000000184 0.000001983 0.000001295 10 6 -0.000002673 0.000002233 0.000001779 11 6 -0.000002359 0.000001143 0.000000998 12 6 -0.000001416 -0.000000247 0.000000068 13 6 0.000000055 -0.000000257 -0.000000092 14 6 0.000000786 -0.000001278 -0.000000994 15 6 0.000002291 -0.000001234 -0.000001212 16 6 0.000000351 -0.000001548 -0.000001087 17 6 -0.000000297 -0.000002582 -0.000001498 18 6 -0.000000020 -0.000001367 -0.000000898 19 6 -0.000000006 0.000001473 0.000000794 20 6 0.000000025 -0.000000663 -0.000000488 21 6 -0.000000653 -0.000001087 -0.000000455 22 6 -0.000000756 -0.000000319 -0.000000098 23 6 0.000000189 0.000000684 0.000000411 24 6 0.000000828 0.000001103 0.000000605 25 6 0.000000773 0.000000443 0.000000146 26 6 0.000000531 0.000000152 -0.000000022 27 6 0.000001099 0.000001256 0.000000630 28 6 0.000001584 0.000001558 0.000000620 29 6 0.000001091 0.000000828 0.000000389 30 6 0.000000394 -0.000000221 -0.000000217 31 6 0.000000248 -0.000000581 -0.000000432 32 1 -0.000003017 0.000003044 0.000002491 33 1 -0.000002286 0.000000663 0.000000847 34 1 0.000000497 0.000000544 0.000000076 35 1 0.000000375 -0.000001999 -0.000001319 36 1 -0.000000740 -0.000003124 -0.000001892 37 1 -0.000001293 -0.000001883 -0.000000958 38 1 -0.000001230 -0.000000662 -0.000000212 39 1 0.000001383 0.000001958 0.000000986 40 1 0.000001348 0.000000707 0.000000229 41 1 0.000001460 0.000001834 0.000000908 42 1 0.000001369 0.000001120 0.000000458 43 1 0.000000162 -0.000000836 -0.000000562 44 1 -0.000001820 -0.000001033 -0.000000280 45 1 -0.000001710 -0.000000678 -0.000000122 46 1 0.000002712 -0.000000436 -0.000000745 47 1 0.000002737 -0.000001916 -0.000001698 48 1 0.000002594 -0.000000973 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000032 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -4.82D-11 DEPred=-9.15D-12 R= 5.27D+00 Trust test= 5.27D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.65181205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -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 0.000014 0.000004 NO Predicted change in Energy=-5.113217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464214 9.475794 0.054678 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095212 6 7 0 2.109125 10.876170 5.923581 7 7 0 2.699896 12.491245 4.453086 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263602 11.912353 10 6 0 3.051022 11.701021 5.500400 11 6 0 1.453066 12.115830 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083993 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376698 7.099894 3.447590 16 6 0 -1.519711 7.874381 5.800286 17 6 0 -2.201391 7.296834 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735898 11.210895 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089883 6.417060 10.052482 22 6 0 0.857217 5.852478 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251696 5.350584 8.964499 25 6 0 1.295012 5.914478 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203939 9.323245 2.033705 28 6 0 1.350980 9.800101 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748832 10.926075 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024542 11.737368 5.970456 33 1 0 0.791186 12.502605 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956949 4.125578 36 1 0 -2.739528 7.104581 8.979824 37 1 0 -0.985654 6.851662 10.484770 38 1 0 0.697440 5.832015 11.965095 39 1 0 3.163585 4.934096 8.548902 40 1 0 1.454380 5.936712 7.061481 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543988 10.955176 -0.885126 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498535 6.482909 3.651312 47 1 0 -2.273881 6.495025 3.601592 48 1 0 -1.346513 7.412872 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414367 3.857457 5.491200 2.828174 0.000000 6 N 5.918658 5.158681 6.044102 3.047590 1.349150 7 N 7.604253 5.267287 5.338023 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352094 9 N 9.344814 12.619546 13.022893 8.918358 10.074943 10 C 7.199027 5.799417 5.912011 3.990903 2.080843 11 C 6.558814 3.964830 5.037615 3.754208 1.344717 12 C 4.052411 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831634 15 C 3.744832 3.802891 5.648837 2.946973 5.025207 16 C 1.735255 4.200258 7.172740 2.922365 4.250789 17 C 1.714922 6.302496 9.520254 4.940033 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667911 10.762683 5.995800 6.960612 22 C 6.075046 9.888375 11.539439 6.874204 7.863135 23 C 6.759568 10.151874 11.111768 6.676145 7.916694 24 C 6.290302 9.249892 9.820765 5.529113 7.077612 25 C 4.973004 7.936142 8.906641 4.399952 6.066384 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602523 4.082106 1.346418 4.033787 4.571503 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627957 31 C 5.594079 1.355625 4.073139 3.684588 3.621770 32 H 7.994049 6.873611 6.522711 4.708324 3.122847 33 H 6.728625 3.344512 4.855345 4.247148 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237579 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793491 37 H 4.426876 8.677926 11.294888 6.499526 7.203629 38 H 6.776609 10.749754 12.580010 7.892971 8.702677 39 H 7.115645 9.692807 9.657534 5.724744 7.417908 40 H 4.911215 7.321508 7.914553 3.567120 5.593940 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368714 2.559799 4.514153 5.767061 5.364677 44 H 4.108315 2.313098 6.128542 3.364951 2.072361 45 H 3.472941 3.844873 6.735548 2.717477 2.046572 46 H 4.221829 4.646544 5.538142 2.604293 5.144470 47 H 3.518550 4.379208 6.626850 3.933374 5.938469 48 H 4.646106 3.475038 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083011 11.161451 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849459 0.000000 11 C 2.203381 1.322076 5.622083 11.240223 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327120 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001863 2.305017 7.760174 7.317598 18 C 5.207981 7.321512 1.376173 6.856096 6.512293 19 C 8.153586 10.291417 6.471179 1.163359 9.006881 20 C 5.575668 7.805382 2.454857 5.389448 6.798396 21 C 6.462748 8.719623 3.724414 4.831541 7.648985 22 C 7.175657 9.430188 4.867731 3.509057 8.251528 23 C 7.107240 9.311205 5.075045 2.592278 8.082038 24 C 6.308692 8.458295 4.238823 3.509268 7.277840 25 C 5.492530 7.666679 2.858267 4.832168 6.595788 26 C 3.956537 4.229988 4.394267 11.252934 4.540618 27 C 4.285099 4.257642 5.156893 11.401963 4.591679 28 C 5.349019 4.780778 6.511809 12.710871 5.401299 29 C 6.049642 5.253079 7.185872 13.809298 6.093148 30 C 5.821935 5.226265 6.663021 13.695085 6.053953 31 C 4.845273 4.734392 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335899 9.550250 1.081672 33 H 3.230915 2.150446 6.104121 12.182887 3.146765 34 H 3.244093 4.993180 1.871395 8.084037 4.359049 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861118 8.893528 3.349020 7.722134 8.170932 37 H 6.824864 9.042643 4.066020 5.637492 8.040833 38 H 7.996014 10.236476 5.828109 3.490161 9.043056 39 H 6.581218 8.608206 4.881061 3.490927 7.422756 40 H 5.110944 7.163584 2.511484 5.648211 6.181707 41 H 4.071562 4.329650 4.902119 10.586251 4.387284 42 H 6.986729 5.958519 8.262182 14.807142 6.900467 43 H 6.627067 5.915888 7.425731 14.613902 6.837936 44 H 3.262781 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745721 9.134520 3.762864 46 H 5.591407 6.853678 2.959015 9.579969 6.576258 47 H 6.617915 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732667 4.781258 3.914684 4.691803 18 C 6.620001 4.331808 4.226514 3.661933 4.345186 19 C 10.281984 8.883464 8.850535 8.888887 9.227829 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296079 6.323465 6.462053 6.129624 6.763635 22 C 9.167531 7.399500 7.522737 7.323846 7.871839 23 C 9.170481 7.597957 7.554992 7.514544 7.902722 24 C 8.299174 6.772816 6.532829 6.569519 6.830931 25 C 7.332751 5.582684 5.284208 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185644 4.691622 3.804264 4.784177 4.697605 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081208 5.685945 5.840075 4.953262 5.697626 37 H 8.535392 6.468704 6.753628 6.299214 7.052407 38 H 9.998897 8.254141 8.482641 8.257797 8.857622 39 H 8.556037 7.242468 6.880329 7.045017 7.164373 40 H 6.799365 5.117481 4.578743 4.582175 4.735842 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317828 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181691 2.753363 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977075 8.523888 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928161 7.032793 8.803409 7.107637 33 H 5.676760 7.563835 7.156547 11.194097 8.009231 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409773 40 H 3.767013 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826087 44 H 3.359000 5.079779 4.953020 9.799768 6.063345 45 H 2.559325 3.872745 3.486411 8.044742 4.415803 46 H 2.756281 4.797669 4.168665 8.517689 5.050027 47 H 2.702897 4.532623 4.420899 9.432838 5.596719 48 H 3.435155 5.726815 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967892 8.999529 8.949005 7.849214 6.649384 27 C 8.626742 9.520296 9.268237 8.057030 6.988827 28 C 10.013039 10.904587 10.627080 9.395072 8.353978 29 C 10.780090 11.772777 11.621965 10.443725 9.319232 30 C 10.267463 11.363525 11.376712 10.291143 9.073510 31 C 8.911926 10.034648 10.110673 9.076480 7.823897 32 H 7.867471 8.299734 8.023367 7.273120 6.785135 33 H 9.013158 9.971213 10.031255 9.140879 8.092039 34 H 5.029536 5.920316 5.767781 4.661053 3.470598 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951191 8.567423 7.305161 6.340688 42 H 11.858649 12.838871 12.658546 11.460490 10.359557 43 H 11.003392 12.152335 12.248318 11.207788 9.956582 44 H 7.008907 8.164287 8.484998 7.726829 6.498057 45 H 5.334537 6.432039 6.740162 6.042632 4.862023 46 H 6.414540 7.393460 7.255445 6.088998 4.861684 47 H 6.811014 7.960330 8.092217 7.109948 5.798131 48 H 7.817979 8.910327 8.888744 7.764266 6.488124 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506543 5.411265 6.186151 6.971271 7.045956 33 H 3.029882 3.510038 3.877428 3.859454 3.416731 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272328 9.073233 10.446630 11.099614 10.462027 38 H 9.975148 10.539342 11.924628 12.764105 12.310560 39 H 8.075049 8.096457 9.378551 10.519673 10.509926 40 H 5.840159 6.067113 7.410095 8.421886 8.264982 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685454 4.785989 5.491125 5.257612 47 H 4.009169 4.748930 5.679548 6.002376 5.433432 48 H 2.665079 3.207648 3.966905 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937424 0.000000 35 H 2.822265 7.099925 4.713166 3.478063 0.000000 36 H 7.829449 8.733365 8.487912 5.171036 5.219397 37 H 9.082584 8.327739 9.187032 5.558403 6.815496 38 H 10.966884 9.048674 10.807331 6.942569 8.936774 39 H 9.374140 7.326263 9.422384 4.961478 8.060637 40 H 7.073687 6.437677 7.516841 2.702922 5.604247 41 H 3.371253 5.057028 4.095696 3.176298 4.531469 42 H 3.392062 7.728200 4.621487 6.934235 6.071578 43 H 2.137780 7.850317 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055815 46 H 4.260038 7.310676 6.159199 2.615241 3.063802 47 H 4.433247 8.530170 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731764 9.991249 7.242780 5.377119 42 H 11.087191 12.184136 13.834685 11.494197 9.442582 43 H 9.715103 11.114762 13.068672 11.478336 9.188121 44 H 5.965660 7.011479 8.965224 8.253497 6.074767 45 H 4.771478 5.428504 7.244072 6.627502 4.575429 46 H 5.813912 6.860716 8.424548 6.308434 3.967551 47 H 5.432657 7.011766 8.900365 7.515212 5.116881 48 H 6.732060 8.111575 9.907312 8.017849 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523811 6.455020 6.092633 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911072 4.845061 48 H 3.563133 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573977635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029904851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1455 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2595 2476. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000180 -0.000003035 -0.000001843 2 9 -0.000000493 -0.000001614 -0.000000950 3 9 0.000002148 0.000002610 0.000001272 4 8 0.000000660 0.000000778 0.000000285 5 7 -0.000002207 0.000000794 0.000000725 6 7 -0.000002060 0.000001316 0.000001333 7 7 -0.000002865 0.000002030 0.000001841 8 7 0.000000439 -0.000000886 -0.000000675 9 7 0.000000134 0.000001995 0.000001243 10 6 -0.000002733 0.000002439 0.000001962 11 6 -0.000002312 0.000001203 0.000001181 12 6 -0.000001471 -0.000000474 -0.000000027 13 6 0.000000155 -0.000000138 -0.000000144 14 6 0.000000763 -0.000001310 -0.000000942 15 6 0.000002293 -0.000001115 -0.000001087 16 6 0.000000298 -0.000001657 -0.000001138 17 6 -0.000000399 -0.000002508 -0.000001620 18 6 -0.000000019 -0.000001399 -0.000000773 19 6 0.000000056 0.000001476 0.000000833 20 6 0.000000041 -0.000000658 -0.000000410 21 6 -0.000000694 -0.000001026 -0.000000565 22 6 -0.000000541 -0.000000411 -0.000000153 23 6 0.000000062 0.000000717 0.000000497 24 6 0.000000785 0.000001100 0.000000631 25 6 0.000000793 0.000000395 0.000000131 26 6 0.000000494 0.000000174 0.000000056 27 6 0.000001252 0.000001235 0.000000537 28 6 0.000001359 0.000001590 0.000000802 29 6 0.000001151 0.000000834 0.000000326 30 6 0.000000501 -0.000000252 -0.000000254 31 6 0.000000069 -0.000000506 -0.000000368 32 1 -0.000003014 0.000003056 0.000002462 33 1 -0.000002308 0.000000686 0.000000860 34 1 0.000000581 0.000000396 0.000000274 35 1 0.000000337 -0.000001983 -0.000001330 36 1 -0.000000662 -0.000003135 -0.000001871 37 1 -0.000001296 -0.000001850 -0.000000963 38 1 -0.000001226 -0.000000643 -0.000000216 39 1 0.000001364 0.000001941 0.000000995 40 1 0.000001324 0.000000713 0.000000202 41 1 0.000001450 0.000001833 0.000000921 42 1 0.000001353 0.000001118 0.000000493 43 1 0.000000140 -0.000000840 -0.000000553 44 1 -0.000001852 -0.000001014 -0.000000367 45 1 -0.000001707 -0.000000605 -0.000000063 46 1 0.000002716 -0.000000442 -0.000000755 47 1 0.000002724 -0.000001954 -0.000001716 48 1 0.000002599 -0.000000973 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000031 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 4.18D-11 DEPred=-5.11D-12 R=-8.18D+00 Trust test=-8.18D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.58135507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.208615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013901 10.796818 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049265 8.394189 4.507856 5 7 0 1.082879 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923561 7 7 0 2.699875 12.491265 4.453073 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263588 11.912351 10 6 0 3.051018 11.701035 5.500376 11 6 0 1.453044 12.115846 4.224253 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296839 8.062147 18 6 0 -0.888186 7.035688 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417074 10.052485 22 6 0 0.857223 5.852489 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251684 5.350560 8.964497 25 6 0 1.295001 5.914457 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394720 10.599315 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024544 11.737383 5.970420 33 1 0 0.791151 12.502624 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104590 8.979829 37 1 0 -0.985639 6.851690 10.484775 38 1 0 0.697453 5.832038 11.965098 39 1 0 3.163566 4.934058 8.548898 40 1 0 1.454362 5.936679 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498531 6.482907 3.651314 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346508 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414363 3.857451 5.491189 2.828180 0.000000 6 N 5.918664 5.158675 6.044071 3.047586 1.349151 7 N 7.604249 5.267273 5.338007 4.417414 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619546 13.022889 8.918357 10.074957 10 C 7.199031 5.799406 5.911978 3.990907 2.080843 11 C 6.558806 3.964818 5.037616 3.754224 1.344717 12 C 4.052405 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802889 5.648843 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293927 19 C 8.184067 11.505282 12.133924 7.885541 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667906 10.762677 5.995794 6.960609 22 C 6.075047 9.888371 11.539432 6.874198 7.863136 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249896 9.820769 5.529118 7.077637 25 C 4.973003 7.936147 8.906646 4.399958 6.066408 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848567 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594078 1.355625 4.073139 3.684588 3.621762 32 H 7.994057 6.873600 6.522667 4.708325 3.122848 33 H 6.728610 3.344499 4.855367 4.247169 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426878 8.677917 11.294877 6.499515 7.203615 38 H 6.776610 10.749748 12.579999 7.892962 8.702672 39 H 7.115643 9.692815 9.657542 5.724754 7.417942 40 H 4.911213 7.321516 7.914565 3.567135 5.593975 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108301 2.313100 6.128542 3.364951 2.072361 45 H 3.472939 3.844878 6.735543 2.717476 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083033 11.161485 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849493 0.000000 11 C 2.203381 1.322076 5.622094 11.240245 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398089 1.304306 8.879926 5.968653 17 C 5.997146 8.001866 2.305017 7.760174 7.317608 18 C 5.207995 7.321524 1.376173 6.856095 6.512310 19 C 8.153608 10.291449 6.471178 1.163359 9.006915 20 C 5.575686 7.805401 2.454857 5.389448 6.798419 21 C 6.462756 8.719629 3.724413 4.831541 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251544 23 C 7.107261 9.311234 5.075044 2.592278 8.082070 24 C 6.308725 8.458338 4.238823 3.509268 7.277884 25 C 5.492562 7.666718 2.858268 4.832167 6.595829 26 C 3.956521 4.229980 4.394268 11.252932 4.540603 27 C 4.285075 4.257634 5.156894 11.401960 4.591657 28 C 5.348991 4.780762 6.511810 12.710868 5.401269 29 C 6.049616 5.253056 7.185873 13.809295 6.093117 30 C 5.821915 5.226243 6.663021 13.695084 6.053928 31 C 4.845259 4.734377 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335917 9.550293 1.081672 33 H 3.230915 2.150446 6.104128 12.182907 3.146765 34 H 3.244098 4.993196 1.871397 8.084035 4.359060 35 H 5.084491 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893529 3.349020 7.722133 8.170942 37 H 6.824861 9.042635 4.066018 5.637493 8.040831 38 H 7.996018 10.236480 5.828107 3.490162 9.043065 39 H 6.581258 8.608262 4.881062 3.490926 7.422811 40 H 5.110986 7.163636 2.511486 5.648211 6.181759 41 H 4.071537 4.329649 4.902120 10.586247 4.387265 42 H 6.986702 5.958494 8.262183 14.807139 6.900434 43 H 6.627049 5.915863 7.425732 14.613901 6.837912 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591404 6.853684 2.959012 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809965 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781256 3.914684 4.691806 18 C 6.620007 4.331806 4.226513 3.661932 4.345186 19 C 10.282005 8.883465 8.850534 8.888886 9.227825 20 C 7.321860 5.299508 5.225499 4.916064 5.463555 21 C 8.296077 6.323456 6.462046 6.129622 6.763636 22 C 9.167534 7.399493 7.522732 7.323844 7.871838 23 C 9.170500 7.597958 7.554991 7.514543 7.902718 24 C 8.299207 6.772826 6.532833 6.569519 6.830925 25 C 7.332781 5.582694 5.284213 5.209738 5.523337 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821452 34 H 4.365951 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535376 6.468686 6.753617 6.299210 7.052410 38 H 9.998892 8.254129 8.482633 8.257794 8.857622 39 H 8.556081 7.242484 6.880337 7.045018 7.164365 40 H 6.799408 5.117500 4.578754 4.582177 4.735833 41 H 3.864722 3.802703 2.723000 3.875160 3.838159 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523888 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759476 7.928177 7.032814 8.803451 7.107667 33 H 5.676759 7.563825 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079768 4.953013 9.799767 6.063341 45 H 2.559328 3.872741 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517683 5.050025 47 H 2.702897 4.532628 4.420900 9.432834 5.596718 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520290 9.268235 8.057034 6.988832 28 C 10.013032 10.904581 10.627077 9.395076 8.353983 29 C 10.780084 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073515 31 C 8.911920 10.034643 10.110672 9.076484 7.823902 32 H 7.867490 8.299758 8.023407 7.273172 6.785182 33 H 9.013151 9.971211 10.031270 9.140907 8.092065 34 H 5.029530 5.920311 5.767780 4.661056 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951184 8.567421 7.305165 6.340693 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152330 12.248317 11.207792 9.956586 44 H 7.008894 8.164277 8.484997 7.726836 6.498063 45 H 5.334526 6.432031 6.740162 6.042640 4.862033 46 H 6.414540 7.393458 7.255440 6.088990 4.861677 47 H 6.811017 7.960332 8.092214 7.109940 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411237 6.186113 6.971234 7.045927 33 H 3.029894 3.510059 3.877446 3.859463 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272317 9.073222 10.446620 11.099603 10.462017 38 H 9.975139 10.539333 11.924618 12.764096 12.310551 39 H 8.075057 8.096466 9.378559 10.519681 10.509934 40 H 5.840170 6.067124 7.410106 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362672 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986977 4.937441 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733381 8.487898 5.171035 5.219397 37 H 9.082574 8.327744 9.187010 5.558394 6.815493 38 H 10.966876 9.048691 10.807322 6.942562 8.936772 39 H 9.374148 7.326327 9.422426 4.961485 8.060639 40 H 7.073697 6.437733 7.516881 2.702936 5.604248 41 H 3.371253 5.057001 4.095722 3.176298 4.531471 42 H 3.392062 7.728158 4.621494 6.934235 6.071580 43 H 2.137780 7.850288 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055820 46 H 4.260038 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304237 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991238 7.242789 5.377132 42 H 11.087191 12.184126 13.834675 11.494205 9.442592 43 H 9.715102 11.114752 13.068664 11.478343 9.188129 44 H 5.965647 7.011458 8.965209 8.253510 6.074781 45 H 4.771473 5.428485 7.244059 6.627516 4.575448 46 H 5.813915 6.860718 8.424548 6.308424 3.967540 47 H 5.432664 7.011774 8.900370 7.515200 5.116867 48 H 6.732063 8.111576 9.907311 8.017842 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092634 4.758718 4.400694 47 H 4.916960 6.925608 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.585999 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574653336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030580306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1278 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3336 928. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000239 -0.000002994 -0.000001912 2 9 -0.000000525 -0.000001592 -0.000000908 3 9 0.000002069 0.000002611 0.000001316 4 8 0.000000615 0.000000718 0.000000461 5 7 -0.000001918 0.000000695 0.000000753 6 7 -0.000002358 0.000001525 0.000001393 7 7 -0.000002932 0.000002280 0.000001832 8 7 0.000000478 -0.000000894 -0.000000600 9 7 0.000000144 0.000002004 0.000001259 10 6 -0.000002714 0.000002138 0.000001940 11 6 -0.000002377 0.000001087 0.000001068 12 6 -0.000001410 -0.000000275 0.000000059 13 6 0.000000068 -0.000000211 -0.000000114 14 6 0.000000778 -0.000001274 -0.000000983 15 6 0.000002294 -0.000001216 -0.000001195 16 6 0.000000382 -0.000001586 -0.000001067 17 6 -0.000000282 -0.000002583 -0.000001511 18 6 0.000000034 -0.000001378 -0.000000918 19 6 0.000000195 0.000001359 0.000000967 20 6 0.000000018 -0.000000657 -0.000000487 21 6 -0.000000675 -0.000001071 -0.000000520 22 6 -0.000000835 -0.000000284 -0.000000067 23 6 0.000000112 0.000000724 0.000000382 24 6 0.000000822 0.000001122 0.000000468 25 6 0.000000734 0.000000462 0.000000140 26 6 0.000000520 0.000000156 -0.000000020 27 6 0.000001096 0.000001255 0.000000639 28 6 0.000001559 0.000001552 0.000000657 29 6 0.000001098 0.000000834 0.000000363 30 6 0.000000394 -0.000000221 -0.000000208 31 6 0.000000232 -0.000000589 -0.000000395 32 1 -0.000002989 0.000003064 0.000002491 33 1 -0.000002271 0.000000662 0.000000850 34 1 0.000000515 0.000000518 0.000000105 35 1 0.000000374 -0.000002000 -0.000001322 36 1 -0.000000739 -0.000003129 -0.000001877 37 1 -0.000001291 -0.000001893 -0.000000957 38 1 -0.000001227 -0.000000675 -0.000000190 39 1 0.000001410 0.000001954 0.000000992 40 1 0.000001352 0.000000713 0.000000245 41 1 0.000001457 0.000001835 0.000000906 42 1 0.000001367 0.000001120 0.000000458 43 1 0.000000158 -0.000000834 -0.000000563 44 1 -0.000001823 -0.000001032 -0.000000288 45 1 -0.000001706 -0.000000662 -0.000000129 46 1 0.000002709 -0.000000436 -0.000000748 47 1 0.000002733 -0.000001926 -0.000001701 48 1 0.000002594 -0.000000976 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000036 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 6.23D-11 DEPred=-5.21D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.56136187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 -0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D12 -3.05390 -0.00000 0.00000 -0.00000 -0.00000 -3.05390 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09594 D14 -1.55407 -0.00000 0.00000 -0.00002 -0.00002 -1.55409 D15 2.58968 -0.00000 0.00000 -0.00002 -0.00002 2.58966 D16 0.54082 -0.00000 0.00000 -0.00002 -0.00002 0.54080 D17 1.48017 -0.00000 0.00000 -0.00001 -0.00001 1.48015 D18 -0.65926 -0.00000 0.00000 -0.00002 -0.00002 -0.65928 D19 -2.70813 -0.00000 0.00000 -0.00002 -0.00002 -2.70815 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13477 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00000 0.00000 0.00000 0.00665 D25 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13812 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-0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.023669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796828 2.824172 3 9 0 2.464210 9.475789 0.054675 4 8 0 1.049263 8.394193 4.507853 5 7 0 1.082887 11.160497 5.095212 6 7 0 2.109124 10.876171 5.923586 7 7 0 2.699901 12.491241 4.453087 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814895 4.263603 11.912354 10 6 0 3.051023 11.701020 5.500405 11 6 0 1.453071 12.115827 4.224251 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387621 8.322164 4.372803 15 6 0 -1.376699 7.099895 3.447590 16 6 0 -1.519711 7.874382 5.800287 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735900 11.210895 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089886 6.417054 10.052482 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034409 5.315565 10.349295 24 6 0 2.251700 5.350592 8.964500 25 6 0 1.295015 5.914485 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737367 5.970463 33 1 0 0.791193 12.502600 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104579 8.979823 37 1 0 -0.985660 6.851650 10.484770 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163592 4.934109 8.548903 40 1 0 1.454386 5.936723 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975081 11.057001 4.874435 45 1 0 -0.276062 10.079115 6.177952 46 1 0 -0.498536 6.482911 3.651311 47 1 0 -2.273882 6.495026 3.601593 48 1 0 -1.346515 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414368 3.857457 5.491203 2.828173 0.000000 6 N 5.918658 5.158682 6.044110 3.047592 1.349151 7 N 7.604254 5.267289 5.338026 4.417398 2.190419 8 N 2.553787 5.229362 7.394254 2.726772 4.352093 9 N 9.344814 12.619546 13.022894 8.918359 10.074941 10 C 7.199027 5.799418 5.912019 3.990903 2.080843 11 C 6.558817 3.964831 5.037615 3.754204 1.344717 12 C 4.052413 3.005694 5.794463 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648834 2.946974 5.025208 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133929 7.885543 9.078205 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667913 10.762686 5.995803 6.960616 22 C 6.075046 9.888377 11.539442 6.874206 7.863138 23 C 6.759568 10.151874 11.111768 6.676145 7.916692 24 C 6.290302 9.249891 9.820764 5.529111 7.077607 25 C 4.973004 7.936141 8.906639 4.399950 6.066378 26 C 5.254861 2.375945 3.627894 2.357730 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926738 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994048 6.873613 6.522723 4.708325 3.122847 33 H 6.728629 3.344513 4.855339 4.247143 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237578 35 H 2.859032 2.265176 6.244492 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677930 11.294892 6.499530 7.203637 38 H 6.776609 10.749757 12.580014 7.892974 8.702683 39 H 7.115645 9.692805 9.657531 5.724741 7.417899 40 H 4.911216 7.321505 7.914549 3.567115 5.593930 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368714 2.559799 4.514153 5.767061 5.364679 44 H 4.108318 2.313098 6.128543 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717477 2.046571 46 H 4.221828 4.646544 5.538139 2.604293 5.144469 47 H 3.518548 4.379209 6.626847 3.933374 5.938469 48 H 4.646105 3.475039 4.927576 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429571 6.390481 0.000000 9 N 9.083009 11.161446 7.616853 0.000000 10 C 1.321603 1.358164 5.710045 9.849455 0.000000 11 C 2.203381 1.322076 5.622082 11.240220 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342520 2.936185 9.932448 4.233660 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704540 6.833469 3.156241 10.327121 6.707393 16 C 4.711091 6.398082 1.304307 8.879928 5.968643 17 C 5.997135 8.001864 2.305017 7.760174 7.317597 18 C 5.207979 7.321511 1.376174 6.856096 6.512292 19 C 8.153583 10.291413 6.471179 1.163359 9.006877 20 C 5.575666 7.805380 2.454857 5.389449 6.798393 21 C 6.462750 8.719626 3.724415 4.831541 7.648987 22 C 7.175658 9.430190 4.867731 3.509057 8.251529 23 C 7.107237 9.311201 5.075045 2.592278 8.082034 24 C 6.308685 8.458286 4.238822 3.509268 7.277830 25 C 5.492522 7.666670 2.858267 4.832168 6.595779 26 C 3.956541 4.229989 4.394267 11.252935 4.540621 27 C 4.285106 4.257644 5.156893 11.401964 4.591684 28 C 5.349026 4.780782 6.511809 12.710872 5.401306 29 C 6.049648 5.253083 7.185871 13.809299 6.093154 30 C 5.821939 5.226269 6.663021 13.695086 6.053958 31 C 4.845276 4.734394 5.331328 12.482714 5.328044 32 H 2.100639 2.150681 6.335896 9.550244 1.081672 33 H 3.230915 2.150446 6.104119 12.182884 3.146765 34 H 3.244093 4.993176 1.871395 8.084038 4.359048 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861117 8.893529 3.349020 7.722134 8.170932 37 H 6.824870 9.042651 4.066021 5.637492 8.040839 38 H 7.996018 10.236481 5.828110 3.490161 9.043060 39 H 6.581208 8.608191 4.881061 3.490927 7.422742 40 H 5.110933 7.163570 2.511483 5.648211 6.181693 41 H 4.071569 4.329651 4.902118 10.586252 4.387290 42 H 6.986736 5.958524 8.262182 14.807143 6.900475 43 H 6.627070 5.915892 7.425731 14.613903 6.837941 44 H 3.262780 3.967375 4.052495 10.891576 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591409 6.853676 2.959015 9.579970 6.576259 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028823 6.809968 4.157436 11.270755 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781259 3.914684 4.691802 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281981 8.883464 8.850535 8.888888 9.227830 20 C 7.321848 5.299509 5.225501 4.916065 5.463557 21 C 8.296083 6.323469 6.462055 6.129625 6.763635 22 C 9.167534 7.399503 7.522740 7.323847 7.871838 23 C 9.170478 7.597957 7.554993 7.514545 7.902723 24 C 8.299167 6.772813 6.532827 6.569519 6.830932 25 C 7.332743 5.582680 5.284206 5.209737 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557962 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493848 5.048854 4.347037 5.135730 5.138071 30 C 4.199805 4.366738 3.844403 4.425715 4.666132 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596032 7.552776 33 H 1.080664 2.847510 3.526871 4.801229 5.821443 34 H 4.365931 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535400 6.468711 6.753632 6.299215 7.052406 38 H 9.998903 8.254146 8.482645 8.257798 8.857621 39 H 8.556025 7.242463 6.880326 7.045017 7.164375 40 H 6.799353 5.117474 4.578738 4.582175 4.735845 41 H 3.864710 3.802707 2.723001 3.875157 3.838152 42 H 5.317829 6.094004 5.431359 6.189482 6.109390 43 H 4.862907 5.049458 4.694525 5.099560 5.379518 44 H 2.727595 1.090503 2.193518 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201822 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750648 8.692784 29 C 6.577139 8.977076 8.523888 12.808934 9.494790 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514052 6.830261 6.574604 11.406288 7.713078 32 H 6.759464 7.928159 7.032790 8.803403 7.107634 33 H 5.676760 7.563838 7.156548 11.194095 8.009231 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746873 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646338 6.839397 42 H 7.644925 10.048592 9.603846 13.824030 10.567394 43 H 6.510146 8.765873 8.639110 13.541962 9.826088 44 H 3.359001 5.079782 4.953021 9.799768 6.063347 45 H 2.559325 3.872746 3.486412 8.044743 4.415804 46 H 2.756281 4.797668 4.168665 8.517690 5.050027 47 H 2.702896 4.532621 4.420898 9.432839 5.596719 48 H 3.435155 5.726814 5.396808 10.189073 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849213 6.649382 27 C 8.626744 9.520299 9.268238 8.057028 6.988825 28 C 10.013041 10.904590 10.627080 9.395071 8.353976 29 C 10.780092 11.772780 11.621965 10.443723 9.319230 30 C 10.267466 11.363528 11.376713 10.291142 9.073509 31 C 8.911928 10.034651 10.110673 9.076479 7.823895 32 H 7.867472 8.299734 8.023362 7.273110 6.785125 33 H 9.013162 9.971216 10.031253 9.140871 8.092032 34 H 5.029539 5.920318 5.767782 4.661052 3.470597 35 H 6.797985 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567424 7.305160 6.340686 42 H 11.858652 12.838873 12.658547 11.460488 10.359556 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008911 8.164291 8.484999 7.726827 6.498054 45 H 5.334541 6.432043 6.740162 6.042629 4.862020 46 H 6.414539 7.393460 7.255446 6.089000 4.861686 47 H 6.811012 7.960329 8.092217 7.109950 5.798133 48 H 7.817978 8.910327 8.888744 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411273 6.186160 6.971279 7.045962 33 H 3.029878 3.510032 3.877423 3.859451 3.416729 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975151 10.539346 11.924632 12.764109 12.310563 39 H 8.075046 8.096454 9.378548 10.519670 10.509923 40 H 5.840155 6.067108 7.410091 8.421882 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960763 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257612 47 H 4.009169 4.748928 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362696 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986967 4.937419 0.000000 35 H 2.822265 7.099926 4.713166 3.478063 0.000000 36 H 7.829450 8.733363 8.487916 5.171036 5.219397 37 H 9.082588 8.327744 9.187041 5.558407 6.815498 38 H 10.966887 9.048677 10.807337 6.942572 8.936775 39 H 9.374137 7.326248 9.422373 4.961475 8.060637 40 H 7.073684 6.437662 7.516830 2.702917 5.604246 41 H 3.371253 5.057036 4.095689 3.176298 4.531468 42 H 3.392062 7.728209 4.621484 6.934235 6.071577 43 H 2.137780 7.850322 3.939596 6.552772 4.572899 44 H 2.797608 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552913 3.055814 46 H 4.260038 7.310678 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745736 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242777 5.377114 42 H 11.087191 12.184141 13.834688 11.494194 9.442578 43 H 9.715104 11.114766 13.068675 11.478333 9.188118 44 H 5.965663 7.011486 8.965229 8.253492 6.074762 45 H 4.771480 5.428511 7.244077 6.627497 4.575422 46 H 5.813911 6.860715 8.424548 6.308436 3.967554 47 H 5.432655 7.011762 8.900363 7.515215 5.116885 48 H 6.732058 8.111574 9.907312 8.017851 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911072 4.845060 48 H 3.563132 5.188298 4.585998 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573194420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029121703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1278 220. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 -0.000003034 -0.000001852 2 9 -0.000000465 -0.000001624 -0.000000969 3 9 0.000002178 0.000002605 0.000001249 4 8 0.000000641 0.000000790 0.000000252 5 7 -0.000002207 0.000000763 0.000000779 6 7 -0.000002071 0.000001359 0.000001206 7 7 -0.000002753 0.000002072 0.000001778 8 7 0.000000349 -0.000000862 -0.000000677 9 7 0.000000093 0.000002017 0.000001207 10 6 -0.000002772 0.000002392 0.000002076 11 6 -0.000002398 0.000001134 0.000001265 12 6 -0.000001439 -0.000000478 -0.000000032 13 6 0.000000193 -0.000000088 -0.000000166 14 6 0.000000735 -0.000001322 -0.000000929 15 6 0.000002301 -0.000001081 -0.000001061 16 6 0.000000380 -0.000001704 -0.000001115 17 6 -0.000000439 -0.000002499 -0.000001607 18 6 0.000000042 -0.000001391 -0.000000853 19 6 0.000000149 0.000001429 0.000000908 20 6 0.000000042 -0.000000668 -0.000000370 21 6 -0.000000708 -0.000001010 -0.000000605 22 6 -0.000000514 -0.000000431 -0.000000148 23 6 -0.000000008 0.000000751 0.000000476 24 6 0.000000779 0.000001109 0.000000601 25 6 0.000000793 0.000000386 0.000000132 26 6 0.000000475 0.000000183 0.000000062 27 6 0.000001248 0.000001237 0.000000544 28 6 0.000001341 0.000001576 0.000000853 29 6 0.000001144 0.000000852 0.000000295 30 6 0.000000503 -0.000000254 -0.000000243 31 6 0.000000058 -0.000000519 -0.000000330 32 1 -0.000003003 0.000003074 0.000002449 33 1 -0.000002322 0.000000707 0.000000827 34 1 0.000000606 0.000000366 0.000000304 35 1 0.000000331 -0.000001986 -0.000001335 36 1 -0.000000653 -0.000003144 -0.000001852 37 1 -0.000001298 -0.000001848 -0.000000961 38 1 -0.000001221 -0.000000648 -0.000000208 39 1 0.000001370 0.000001940 0.000001008 40 1 0.000001321 0.000000721 0.000000205 41 1 0.000001449 0.000001834 0.000000917 42 1 0.000001353 0.000001118 0.000000490 43 1 0.000000137 -0.000000840 -0.000000554 44 1 -0.000001855 -0.000001019 -0.000000382 45 1 -0.000001710 -0.000000577 -0.000000073 46 1 0.000002713 -0.000000444 -0.000000760 47 1 0.000002721 -0.000001965 -0.000001721 48 1 0.000002600 -0.000000977 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000033 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -7.59D-11 DEPred=-9.02D-12 R= 8.42D+00 Trust test= 8.42D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.73578524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.430651D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824169 3 9 0 2.464224 9.475801 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923566 7 7 0 2.699881 12.491259 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263592 11.912351 10 6 0 3.051020 11.701031 5.500382 11 6 0 1.453050 12.115841 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296837 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089879 6.417068 10.052484 22 6 0 0.857221 5.852484 10.892013 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251689 5.350569 8.964498 25 6 0 1.295005 5.914464 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323247 2.033710 28 6 0 1.350987 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737379 5.970428 33 1 0 0.791161 12.502619 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956946 4.125578 36 1 0 -2.739527 7.104586 8.979827 37 1 0 -0.985645 6.851679 10.484773 38 1 0 0.697448 5.832029 11.965097 39 1 0 3.163573 4.934072 8.548899 40 1 0 1.454368 5.936691 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529215 11.547650 0.425440 44 1 0 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6.302494 9.520255 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667908 10.762679 5.995796 6.960612 22 C 6.075047 9.888373 11.539434 6.874200 7.863137 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249895 9.820766 5.529116 7.077629 25 C 4.973003 7.936145 8.906643 4.399955 6.066400 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045401 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994056 6.873603 6.522679 4.708324 3.122848 33 H 6.728615 3.344502 4.855361 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793491 37 H 4.426877 8.677921 11.294881 6.499519 7.203622 38 H 6.776610 10.749751 12.580003 7.892966 8.702676 39 H 7.115644 9.692812 9.657538 5.724750 7.417931 40 H 4.911214 7.321513 7.914560 3.567129 5.593963 41 H 6.561619 4.514828 2.592975 2.248644 3.694512 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108306 2.313100 6.128542 3.364951 2.072361 45 H 3.472941 3.844877 6.735544 2.717477 2.046572 46 H 4.221832 4.646542 5.538146 2.604292 5.144472 47 H 3.518554 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927585 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083027 11.161476 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849484 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833471 3.156239 10.327117 6.707391 16 C 4.711099 6.398087 1.304306 8.879927 5.968651 17 C 5.997145 8.001866 2.305017 7.760174 7.317607 18 C 5.207992 7.321521 1.376173 6.856095 6.512306 19 C 8.153602 10.291441 6.471179 1.163359 9.006906 20 C 5.575682 7.805396 2.454857 5.389448 6.798413 21 C 6.462756 8.719629 3.724413 4.831542 7.648996 22 C 7.175666 9.430199 4.867730 3.509057 8.251542 23 C 7.107256 9.311226 5.075044 2.592278 8.082061 24 C 6.308715 8.458325 4.238823 3.509268 7.277870 25 C 5.492552 7.666706 2.858268 4.832168 6.595817 26 C 3.956525 4.229982 4.394268 11.252932 4.540607 27 C 4.285081 4.257636 5.156893 11.401961 4.591662 28 C 5.348998 4.780765 6.511810 12.710868 5.401277 29 C 6.049623 5.253061 7.185872 13.809296 6.093125 30 C 5.821920 5.226248 6.663021 13.695084 6.053934 31 C 4.845262 4.734380 5.331328 12.482712 5.328027 32 H 2.100639 2.150680 6.335913 9.550282 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861127 8.893530 3.349020 7.722133 8.170941 37 H 6.824865 9.042640 4.066019 5.637493 8.040835 38 H 7.996019 10.236482 5.828108 3.490162 9.043065 39 H 6.581245 8.608244 4.881062 3.490926 7.422793 40 H 5.110972 7.163619 2.511485 5.648211 6.181742 41 H 4.071544 4.329649 4.902119 10.586247 4.387270 42 H 6.986709 5.958500 8.262183 14.807140 6.900442 43 H 6.627054 5.915869 7.425732 14.613902 6.837918 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959013 9.579965 6.576259 47 H 6.617915 7.836975 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732664 4.781256 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.282000 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225499 4.916065 5.463556 21 C 8.296079 6.323460 6.462048 6.129623 6.763635 22 C 9.167535 7.399496 7.522734 7.323845 7.871838 23 C 9.170495 7.597958 7.554992 7.514543 7.902720 24 C 8.299197 6.772822 6.532831 6.569519 6.830927 25 C 7.332771 5.582690 5.284211 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493840 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081205 5.685941 5.840073 4.953262 5.697629 37 H 8.535383 6.468693 6.753621 6.299212 7.052409 38 H 9.998896 8.254134 8.482636 8.257795 8.857622 39 H 8.556067 7.242478 6.880334 7.045018 7.164368 40 H 6.799394 5.117493 4.578749 4.582176 4.735837 41 H 3.864719 3.802703 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928174 7.032809 8.803440 7.107659 33 H 5.676759 7.563828 7.156548 11.194110 8.009237 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079772 4.953015 9.799768 6.063343 45 H 2.559328 3.872743 3.486411 8.044742 4.415803 46 H 2.756281 4.797671 4.168665 8.517686 5.050025 47 H 2.702897 4.532626 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949004 7.849216 6.649387 27 C 8.626737 9.520292 9.268235 8.057032 6.988829 28 C 10.013034 10.904583 10.627078 9.395074 8.353980 29 C 10.780086 11.772773 11.621963 10.443727 9.319235 30 C 10.267460 11.363522 11.376711 10.291145 9.073513 31 C 8.911922 10.034645 10.110672 9.076482 7.823900 32 H 7.867487 8.299754 8.023397 7.273157 6.785168 33 H 9.013154 9.971213 10.031266 9.140898 8.092057 34 H 5.029532 5.920312 5.767780 4.661055 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305163 6.340690 42 H 11.858645 12.838867 12.658544 11.460491 10.359560 43 H 11.003388 12.152332 12.248317 11.207791 9.956584 44 H 7.008899 8.164281 8.484997 7.726833 6.498061 45 H 5.334531 6.432034 6.740162 6.042637 4.862030 46 H 6.414540 7.393459 7.255442 6.088993 4.861680 47 H 6.811016 7.960331 8.092215 7.109943 5.798125 48 H 7.817978 8.910326 8.888741 7.764262 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506529 5.411244 6.186123 6.971243 7.045934 33 H 3.029891 3.510054 3.877441 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289872 9.586883 10.019058 9.199671 37 H 8.272321 9.073226 10.446623 11.099607 10.462021 38 H 9.975142 10.539336 11.924621 12.764099 12.310555 39 H 8.075054 8.096462 9.378555 10.519677 10.509930 40 H 5.840165 6.067119 7.410102 8.421891 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785993 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986975 4.937437 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733378 8.487903 5.171035 5.219397 37 H 9.082578 8.327747 9.187019 5.558397 6.815494 38 H 10.966879 9.048689 10.807326 6.942564 8.936773 39 H 9.374144 7.326307 9.422412 4.961482 8.060638 40 H 7.073693 6.437715 7.516868 2.702930 5.604248 41 H 3.371253 5.057008 4.095715 3.176298 4.531471 42 H 3.392062 7.728169 4.621492 6.934235 6.071579 43 H 2.137780 7.850296 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792832 2.552915 3.055819 46 H 4.260038 7.310676 6.159208 2.615240 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963954 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731757 9.991242 7.242785 5.377126 42 H 11.087191 12.184130 13.834679 11.494201 9.442588 43 H 9.715103 11.114756 13.068667 11.478340 9.188126 44 H 5.965652 7.011466 8.965215 8.253505 6.074776 45 H 4.771475 5.428493 7.244064 6.627511 4.575441 46 H 5.813914 6.860717 8.424548 6.308428 3.967544 47 H 5.432661 7.011771 8.900368 7.515204 5.116872 48 H 6.732062 8.111575 9.907311 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067820 1.773146 0.000000 46 H 3.523815 6.455023 6.092634 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845063 48 H 3.563137 5.188304 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574295066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030222100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000012 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 856. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000242 -0.000002995 -0.000001915 2 9 -0.000000524 -0.000001596 -0.000000912 3 9 0.000002074 0.000002614 0.000001312 4 8 0.000000591 0.000000717 0.000000454 5 7 -0.000001880 0.000000600 0.000000856 6 7 -0.000002438 0.000001559 0.000001297 7 7 -0.000002807 0.000002292 0.000001888 8 7 0.000000451 -0.000000879 -0.000000621 9 7 0.000000185 0.000001980 0.000001296 10 6 -0.000002710 0.000002163 0.000001913 11 6 -0.000002455 0.000001064 0.000001085 12 6 -0.000001387 -0.000000245 0.000000067 13 6 0.000000097 -0.000000204 -0.000000117 14 6 0.000000759 -0.000001292 -0.000000976 15 6 0.000002300 -0.000001202 -0.000001187 16 6 0.000000424 -0.000001593 -0.000001060 17 6 -0.000000330 -0.000002572 -0.000001489 18 6 0.000000045 -0.000001367 -0.000000971 19 6 -0.000000038 0.000001499 0.000000759 20 6 0.000000025 -0.000000668 -0.000000458 21 6 -0.000000678 -0.000001069 -0.000000473 22 6 -0.000000684 -0.000000358 -0.000000111 23 6 0.000000193 0.000000675 0.000000456 24 6 0.000000814 0.000001111 0.000000624 25 6 0.000000790 0.000000429 0.000000132 26 6 0.000000512 0.000000160 -0.000000020 27 6 0.000001088 0.000001259 0.000000642 28 6 0.000001571 0.000001540 0.000000672 29 6 0.000001083 0.000000847 0.000000356 30 6 0.000000391 -0.000000223 -0.000000202 31 6 0.000000242 -0.000000599 -0.000000391 32 1 -0.000002998 0.000003064 0.000002481 33 1 -0.000002293 0.000000681 0.000000819 34 1 0.000000523 0.000000514 0.000000106 35 1 0.000000371 -0.000002003 -0.000001325 36 1 -0.000000731 -0.000003135 -0.000001869 37 1 -0.000001301 -0.000001880 -0.000000963 38 1 -0.000001240 -0.000000661 -0.000000213 39 1 0.000001378 0.000001965 0.000000986 40 1 0.000001339 0.000000718 0.000000232 41 1 0.000001459 0.000001835 0.000000903 42 1 0.000001369 0.000001120 0.000000454 43 1 0.000000159 -0.000000835 -0.000000564 44 1 -0.000001821 -0.000001038 -0.000000292 45 1 -0.000001711 -0.000000649 -0.000000136 46 1 0.000002708 -0.000000437 -0.000000750 47 1 0.000002734 -0.000001928 -0.000001704 48 1 0.000002595 -0.000000978 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000031 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 2.36D-11 DEPred=-5.43D-12 R=-4.35D+00 Trust test=-4.35D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.65344889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.468962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984556 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464210 9.475790 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095213 6 7 0 2.109123 10.876169 5.923587 7 7 0 2.699903 12.491239 4.453088 8 7 0 -0.529462 7.361486 6.476717 9 7 0 3.814896 4.263606 11.912353 10 6 0 3.051024 11.701018 5.500406 11 6 0 1.453073 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099895 3.447590 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201391 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417054 10.052481 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251701 5.350593 8.964500 25 6 0 1.295016 5.914486 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737364 5.970465 33 1 0 0.791195 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739529 7.104577 8.979823 37 1 0 -0.985661 6.851649 10.484769 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163593 4.934111 8.548903 40 1 0 1.454387 5.936725 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495026 3.601593 48 1 0 -1.346516 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857458 5.491203 2.828172 0.000000 6 N 5.918657 5.158683 6.044111 3.047592 1.349151 7 N 7.604255 5.267291 5.338026 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022893 8.918359 10.074939 10 C 7.199027 5.799419 5.912020 3.990902 2.080843 11 C 6.558818 3.964832 5.037615 3.754203 1.344717 12 C 4.052414 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078203 20 C 3.979944 7.583908 9.423987 4.683237 5.988810 21 C 4.700435 8.667913 10.762686 5.995803 6.960615 22 C 6.075046 9.888377 11.539442 6.874206 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916690 24 C 6.290302 9.249890 9.820763 5.529111 7.077605 25 C 4.973005 7.936140 8.906638 4.399949 6.066376 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684588 3.621772 32 H 7.994048 6.873614 6.522723 4.708324 3.122847 33 H 6.728630 3.344515 4.855339 4.247142 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677930 11.294892 6.499530 7.203636 38 H 6.776609 10.749757 12.580013 7.892974 8.702682 39 H 7.115645 9.692804 9.657530 5.724740 7.417897 40 H 4.911216 7.321505 7.914548 3.567114 5.593927 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108320 2.313098 6.128543 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538139 2.604293 5.144469 47 H 3.518547 4.379209 6.626847 3.933374 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390480 0.000000 9 N 9.083005 11.161442 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849450 0.000000 11 C 2.203381 1.322076 5.622081 11.240217 2.086644 12 C 2.430592 3.595027 3.343742 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711090 6.398082 1.304306 8.879927 5.968642 17 C 5.997134 8.001864 2.305017 7.760174 7.317596 18 C 5.207978 7.321510 1.376174 6.856096 6.512290 19 C 8.153580 10.291409 6.471179 1.163359 9.006873 20 C 5.575664 7.805377 2.454857 5.389448 6.798390 21 C 6.462749 8.719624 3.724415 4.831541 7.648985 22 C 7.175656 9.430188 4.867731 3.509057 8.251526 23 C 7.107234 9.311198 5.075045 2.592278 8.082030 24 C 6.308682 8.458282 4.238822 3.509268 7.277826 25 C 5.492519 7.666667 2.858267 4.832168 6.595775 26 C 3.956541 4.229989 4.394267 11.252934 4.540621 27 C 4.285106 4.257644 5.156892 11.401963 4.591685 28 C 5.349026 4.780782 6.511809 12.710871 5.401307 29 C 6.049649 5.253084 7.185871 13.809298 6.093156 30 C 5.821940 5.226271 6.663021 13.695086 6.053959 31 C 4.845277 4.734396 5.331328 12.482713 5.328045 32 H 2.100639 2.150681 6.335894 9.550239 1.081672 33 H 3.230915 2.150446 6.104119 12.182882 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359046 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861116 8.893529 3.349020 7.722134 8.170931 37 H 6.824869 9.042650 4.066021 5.637492 8.040838 38 H 7.996016 10.236479 5.828110 3.490161 9.043057 39 H 6.581204 8.608187 4.881061 3.490927 7.422737 40 H 5.110929 7.163566 2.511483 5.648211 6.181689 41 H 4.071569 4.329650 4.902118 10.586251 4.387289 42 H 6.986737 5.958526 8.262182 14.807142 6.900476 43 H 6.627071 5.915894 7.425731 14.613902 6.837943 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134520 3.762863 46 H 5.591408 6.853675 2.959016 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732669 4.781259 3.914684 4.691802 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281979 8.883463 8.850535 8.888888 9.227830 20 C 7.321846 5.299509 5.225500 4.916065 5.463557 21 C 8.296082 6.323469 6.462055 6.129625 6.763635 22 C 9.167532 7.399503 7.522740 7.323847 7.871839 23 C 9.170476 7.597957 7.554992 7.514545 7.902723 24 C 8.299164 6.772813 6.532827 6.569519 6.830933 25 C 7.332741 5.582680 5.284206 5.209738 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697604 29 C 4.493849 5.048854 4.347037 5.135730 5.138071 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551202 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365930 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535400 6.468711 6.753633 6.299215 7.052406 38 H 9.998901 8.254146 8.482645 8.257798 8.857621 39 H 8.556022 7.242462 6.880325 7.045017 7.164375 40 H 6.799350 5.117473 4.578738 4.582175 4.735846 41 H 3.864710 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109389 43 H 4.862909 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406287 7.713077 32 H 6.759463 7.928158 7.032788 8.803398 7.107631 33 H 5.676760 7.563839 7.156548 11.194093 8.009230 34 H 2.412188 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359002 5.079784 4.953022 9.799768 6.063347 45 H 2.559325 3.872747 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050028 47 H 2.702896 4.532621 4.420899 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057028 6.988824 28 C 10.013041 10.904590 10.627080 9.395070 8.353975 29 C 10.780092 11.772779 11.621965 10.443723 9.319230 30 C 10.267466 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034651 10.110673 9.076478 7.823895 32 H 7.867469 8.299731 8.023357 7.273105 6.785121 33 H 9.013162 9.971215 10.031251 9.140869 8.092030 34 H 5.029539 5.920318 5.767781 4.661051 3.470596 35 H 6.797985 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567424 7.305159 6.340685 42 H 11.858651 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008912 8.164291 8.484999 7.726826 6.498054 45 H 5.334542 6.432043 6.740162 6.042629 4.862019 46 H 6.414540 7.393460 7.255446 6.089001 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411273 6.186161 6.971281 7.045964 33 H 3.029878 3.510032 3.877422 3.859452 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975151 10.539346 11.924632 12.764108 12.310563 39 H 8.075045 8.096453 9.378547 10.519669 10.509922 40 H 5.840154 6.067107 7.410090 8.421881 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986965 4.937418 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829450 8.733362 8.487917 5.171036 5.219397 37 H 9.082588 8.327742 9.187041 5.558407 6.815498 38 H 10.966887 9.048674 10.807337 6.942572 8.936775 39 H 9.374136 7.326242 9.422370 4.961475 8.060636 40 H 7.073683 6.437658 7.516828 2.702916 5.604246 41 H 3.371253 5.057036 4.095688 3.176298 4.531469 42 H 3.392062 7.728211 4.621485 6.934235 6.071577 43 H 2.137780 7.850324 3.939598 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055814 46 H 4.260037 7.310677 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242776 5.377113 42 H 11.087191 12.184141 13.834688 11.494193 9.442577 43 H 9.715104 11.114767 13.068675 11.478332 9.188117 44 H 5.965664 7.011487 8.965230 8.253491 6.074761 45 H 4.771480 5.428512 7.244078 6.627496 4.575422 46 H 5.813911 6.860715 8.424548 6.308437 3.967555 47 H 5.432654 7.011762 8.900363 7.515216 5.116886 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573684348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029611635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2255 856. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 -0.000003031 -0.000001846 2 9 -0.000000490 -0.000001619 -0.000000956 3 9 0.000002156 0.000002612 0.000001266 4 8 0.000000635 0.000000779 0.000000276 5 7 -0.000002171 0.000000681 0.000000847 6 7 -0.000002150 0.000001359 0.000001208 7 7 -0.000002709 0.000002045 0.000001898 8 7 0.000000385 -0.000000881 -0.000000655 9 7 0.000000077 0.000002029 0.000001193 10 6 -0.000002730 0.000002466 0.000001942 11 6 -0.000002404 0.000001169 0.000001214 12 6 -0.000001442 -0.000000444 -0.000000021 13 6 0.000000189 -0.000000123 -0.000000152 14 6 0.000000740 -0.000001328 -0.000000941 15 6 0.000002300 -0.000001096 -0.000001076 16 6 0.000000372 -0.000001679 -0.000001120 17 6 -0.000000419 -0.000002507 -0.000001592 18 6 0.000000026 -0.000001388 -0.000000850 19 6 0.000000318 0.000001323 0.000001060 20 6 0.000000038 -0.000000669 -0.000000368 21 6 -0.000000730 -0.000000993 -0.000000629 22 6 -0.000000666 -0.000000355 -0.000000104 23 6 -0.000000023 0.000000763 0.000000431 24 6 0.000000795 0.000001112 0.000000462 25 6 0.000000751 0.000000410 0.000000110 26 6 0.000000482 0.000000179 0.000000058 27 6 0.000001244 0.000001239 0.000000541 28 6 0.000001370 0.000001576 0.000000823 29 6 0.000001135 0.000000850 0.000000315 30 6 0.000000499 -0.000000254 -0.000000246 31 6 0.000000078 -0.000000516 -0.000000360 32 1 -0.000003024 0.000003059 0.000002448 33 1 -0.000002336 0.000000711 0.000000820 34 1 0.000000592 0.000000388 0.000000279 35 1 0.000000330 -0.000001984 -0.000001334 36 1 -0.000000651 -0.000003139 -0.000001870 37 1 -0.000001277 -0.000001850 -0.000000963 38 1 -0.000001210 -0.000000647 -0.000000179 39 1 0.000001390 0.000001919 0.000001006 40 1 0.000001321 0.000000710 0.000000217 41 1 0.000001452 0.000001834 0.000000918 42 1 0.000001355 0.000001119 0.000000489 43 1 0.000000140 -0.000000841 -0.000000554 44 1 -0.000001852 -0.000001021 -0.000000375 45 1 -0.000001713 -0.000000589 -0.000000072 46 1 0.000002714 -0.000000443 -0.000000757 47 1 0.000002723 -0.000001958 -0.000001719 48 1 0.000002599 -0.000000975 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000037 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 6.82D-12 DEPred=-5.47D-12 R=-1.25D+00 Trust test=-1.25D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.83091206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 -0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 -0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 0.00000 0.00000 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2.11948 -0.00000 0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 -0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10986 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 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0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.791620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984562 6.706577 2 9 0 -2.013902 10.796818 2.824169 3 9 0 2.464229 9.475806 0.054689 4 8 0 1.049264 8.394189 4.507855 5 7 0 1.082879 11.160502 5.095208 6 7 0 2.109131 10.876171 5.923562 7 7 0 2.699876 12.491263 4.453075 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814891 4.263591 11.912351 10 6 0 3.051018 11.701032 5.500378 11 6 0 1.453045 12.115845 4.224254 12 6 0 -0.144421 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447590 16 6 0 -1.519712 7.874377 5.800287 17 6 0 -2.201390 7.296839 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735889 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852491 10.892014 23 6 0 2.034406 5.315557 10.349295 24 6 0 2.251684 5.350560 8.964497 25 6 0 1.295001 5.914456 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800108 0.739065 29 6 0 0.394720 10.599316 0.128564 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024544 11.737379 5.970422 33 1 0 0.791153 12.502624 3.462588 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956944 4.125577 36 1 0 -2.739525 7.104589 8.979829 37 1 0 -0.985638 6.851692 10.484774 38 1 0 0.697454 5.832041 11.965098 39 1 0 3.163566 4.934057 8.548898 40 1 0 1.454362 5.936678 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955183 -0.885119 43 1 0 -1.529215 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874438 45 1 0 -0.276059 10.079112 6.177955 46 1 0 -0.498532 6.482907 3.651314 47 1 0 -2.273878 6.495020 3.601591 48 1 0 -1.346508 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414363 3.857452 5.491189 2.828180 0.000000 6 N 5.918663 5.158676 6.044070 3.047585 1.349151 7 N 7.604249 5.267275 5.338007 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352102 9 N 9.344814 12.619546 13.022888 8.918357 10.074955 10 C 7.199030 5.799407 5.911978 3.990906 2.080843 11 C 6.558806 3.964819 5.037616 3.754223 1.344717 12 C 4.052406 3.005696 5.794457 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900318 2.441686 3.831635 15 C 3.744835 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875120 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505281 12.133924 7.885541 9.078219 20 C 3.979944 7.583907 9.423986 4.683236 5.988820 21 C 4.700435 8.667905 10.762676 5.995793 6.960607 22 C 6.075047 9.888370 11.539431 6.874197 7.863133 23 C 6.759568 10.151873 11.111764 6.676143 7.916704 24 C 6.290301 9.249896 9.820768 5.529118 7.077635 25 C 4.973003 7.936147 8.906646 4.399958 6.066407 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626400 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848567 3.620325 2.355970 4.946636 5.045399 30 C 6.926738 2.346904 3.614158 4.797021 4.627947 31 C 5.594078 1.355625 4.073139 3.684588 3.621762 32 H 7.994056 6.873601 6.522667 4.708323 3.122848 33 H 6.728611 3.344501 4.855367 4.247169 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244497 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426877 8.677916 11.294876 6.499514 7.203613 38 H 6.776610 10.749747 12.579998 7.892962 8.702669 39 H 7.115643 9.692815 9.657542 5.724754 7.417941 40 H 4.911213 7.321516 7.914565 3.567135 5.593975 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368713 2.559799 4.514153 5.767060 5.364667 44 H 4.108303 2.313100 6.128541 3.364951 2.072361 45 H 3.472939 3.844878 6.735543 2.717477 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379205 6.626858 3.933374 5.938470 48 H 4.646110 3.475035 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429585 6.390497 0.000000 9 N 9.083029 11.161481 7.616852 0.000000 10 C 1.321603 1.358164 5.710062 9.849489 0.000000 11 C 2.203381 1.322076 5.622093 11.240242 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268305 4.342522 2.936185 9.932446 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327116 6.707390 16 C 4.711099 6.398088 1.304306 8.879926 5.968652 17 C 5.997145 8.001865 2.305017 7.760174 7.317607 18 C 5.207993 7.321522 1.376173 6.856095 6.512308 19 C 8.153605 10.291445 6.471179 1.163359 9.006910 20 C 5.575683 7.805398 2.454857 5.389448 6.798416 21 C 6.462752 8.719625 3.724413 4.831542 7.648993 22 C 7.175664 9.430196 4.867730 3.509058 8.251540 23 C 7.107258 9.311230 5.075044 2.592278 8.082065 24 C 6.308722 8.458335 4.238823 3.509268 7.277880 25 C 5.492560 7.666716 2.858268 4.832168 6.595826 26 C 3.956521 4.229981 4.394268 11.252932 4.540603 27 C 4.285075 4.257634 5.156894 11.401960 4.591656 28 C 5.348991 4.780762 6.511810 12.710867 5.401270 29 C 6.049617 5.253057 7.185872 13.809295 6.093118 30 C 5.821916 5.226244 6.663021 13.695084 6.053929 31 C 4.845259 4.734378 5.331328 12.482712 5.328024 32 H 2.100639 2.150680 6.335915 9.550288 1.081672 33 H 3.230915 2.150446 6.104128 12.182904 3.146765 34 H 3.244096 4.993194 1.871397 8.084034 4.359059 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861127 8.893528 3.349020 7.722133 8.170940 37 H 6.824858 9.042631 4.066017 5.637493 8.040827 38 H 7.996014 10.236475 5.828107 3.490162 9.043060 39 H 6.581256 8.608260 4.881062 3.490926 7.422808 40 H 5.110985 7.163635 2.511486 5.648211 6.181757 41 H 4.071536 4.329648 4.902120 10.586246 4.387264 42 H 6.986703 5.958495 8.262183 14.807139 6.900435 43 H 6.627050 5.915865 7.425731 14.613901 6.837913 44 H 3.262784 3.967371 4.052492 10.891575 4.125059 45 H 2.527677 4.201175 2.745725 9.134520 3.762869 46 H 5.591403 6.853684 2.959012 9.579964 6.576259 47 H 6.617914 7.836975 3.472763 10.541400 7.685211 48 H 6.028812 6.809966 4.157433 11.270750 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413983 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781256 3.914684 4.691806 18 C 6.620006 4.331805 4.226513 3.661932 4.345186 19 C 10.282002 8.883465 8.850534 8.888886 9.227826 20 C 7.321858 5.299507 5.225499 4.916064 5.463556 21 C 8.296075 6.323455 6.462045 6.129622 6.763636 22 C 9.167531 7.399492 7.522731 7.323844 7.871838 23 C 9.170497 7.597957 7.554991 7.514543 7.902719 24 C 8.299205 6.772826 6.532833 6.569519 6.830926 25 C 7.332779 5.582694 5.284213 5.209738 5.523337 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199792 4.366736 3.844403 4.425716 4.666135 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552771 33 H 1.080664 2.847509 3.526884 4.801233 5.821453 34 H 4.365950 2.663783 1.921355 2.471826 3.048570 35 H 4.862586 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535373 6.468685 6.753616 6.299210 7.052410 38 H 9.998889 8.254128 8.482632 8.257794 8.857623 39 H 8.556080 7.242484 6.880337 7.045018 7.164366 40 H 6.799408 5.117500 4.578754 4.582177 4.735834 41 H 3.864721 3.802702 2.723000 3.875161 3.838160 42 H 5.317818 6.094000 5.431359 6.189485 6.109396 43 H 4.862891 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403210 22 C 5.971895 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977075 8.523887 12.808930 9.494788 30 C 5.864822 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759475 7.928175 7.032812 8.803446 7.107663 33 H 5.676759 7.563825 7.156548 11.194113 8.009237 34 H 2.412190 4.131126 3.107943 7.020670 3.706119 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673169 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826086 44 H 3.358995 5.079769 4.953014 9.799767 6.063341 45 H 2.559328 3.872741 3.486410 8.044742 4.415802 46 H 2.756281 4.797672 4.168665 8.517685 5.050025 47 H 2.702897 4.532628 4.420901 9.432835 5.596719 48 H 3.435155 5.726818 5.396809 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999522 8.949004 7.849218 6.649389 27 C 8.626734 9.520289 9.268235 8.057033 6.988832 28 C 10.013031 10.904580 10.627077 9.395076 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363519 11.376711 10.291147 9.073515 31 C 8.911919 10.034643 10.110671 9.076484 7.823902 32 H 7.867485 8.299753 8.023402 7.273168 6.785179 33 H 9.013149 9.971209 10.031268 9.140906 8.092064 34 H 5.029530 5.920310 5.767779 4.661056 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290565 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951183 8.567420 7.305165 6.340693 42 H 11.858642 12.838864 12.658544 11.460493 10.359562 43 H 11.003385 12.152329 12.248316 11.207792 9.956586 44 H 7.008894 8.164277 8.484997 7.726836 6.498064 45 H 5.334525 6.432030 6.740161 6.042640 4.862034 46 H 6.414540 7.393459 7.255441 6.088991 4.861678 47 H 6.811018 7.960333 8.092215 7.109940 5.798123 48 H 7.817978 8.910326 8.888740 7.764261 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411237 6.186114 6.971234 7.045928 33 H 3.029895 3.510059 3.877446 3.859464 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048138 5.009179 5.062404 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199671 37 H 8.272316 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924617 12.764095 12.310550 39 H 8.075057 8.096466 9.378559 10.519681 10.509934 40 H 5.840170 6.067125 7.410106 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960763 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679554 6.002381 5.433434 48 H 2.665080 3.207654 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986975 4.937441 0.000000 35 H 2.822265 7.099924 4.713159 3.478065 0.000000 36 H 7.829447 8.733379 8.487898 5.171035 5.219397 37 H 9.082573 8.327740 9.187008 5.558393 6.815493 38 H 10.966875 9.048685 10.807319 6.942561 8.936772 39 H 9.374148 7.326323 9.422425 4.961485 8.060639 40 H 7.073697 6.437731 7.516881 2.702936 5.604249 41 H 3.371253 5.057000 4.095721 3.176297 4.531472 42 H 3.392062 7.728159 4.621495 6.934235 6.071580 43 H 2.137780 7.850290 3.939588 6.552773 4.572899 44 H 2.797608 5.163373 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055819 46 H 4.260038 7.310674 6.159213 2.615240 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764833 5.621641 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991237 7.242789 5.377132 42 H 11.087191 12.184125 13.834674 11.494205 9.442592 43 H 9.715102 11.114752 13.068663 11.478343 9.188130 44 H 5.965649 7.011457 8.965209 8.253510 6.074782 45 H 4.771473 5.428484 7.244058 6.627517 4.575449 46 H 5.813916 6.860719 8.424549 6.308425 3.967540 47 H 5.432664 7.011774 8.900371 7.515200 5.116867 48 H 6.732063 8.111576 9.907312 8.017843 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957389 4.510143 0.000000 45 H 4.539567 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.585999 4.420073 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8575114915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8031041876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000016 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2932 2772. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2580 479. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000214 -0.000002999 -0.000001901 2 9 -0.000000557 -0.000001585 -0.000000893 3 9 0.000002042 0.000002618 0.000001337 4 8 0.000000611 0.000000706 0.000000486 5 7 -0.000001886 0.000000622 0.000000812 6 7 -0.000002423 0.000001512 0.000001425 7 7 -0.000002914 0.000002245 0.000001968 8 7 0.000000537 -0.000000906 -0.000000619 9 7 0.000000185 0.000001982 0.000001297 10 6 -0.000002674 0.000002220 0.000001781 11 6 -0.000002358 0.000001138 0.000000992 12 6 -0.000001418 -0.000000241 0.000000074 13 6 0.000000061 -0.000000259 -0.000000090 14 6 0.000000785 -0.000001281 -0.000000994 15 6 0.000002292 -0.000001234 -0.000001214 16 6 0.000000351 -0.000001542 -0.000001088 17 6 -0.000000297 -0.000002582 -0.000001493 18 6 -0.000000020 -0.000001367 -0.000000904 19 6 -0.000000014 0.000001477 0.000000785 20 6 0.000000024 -0.000000663 -0.000000488 21 6 -0.000000652 -0.000001087 -0.000000451 22 6 -0.000000751 -0.000000322 -0.000000099 23 6 0.000000189 0.000000684 0.000000412 24 6 0.000000829 0.000001103 0.000000610 25 6 0.000000776 0.000000442 0.000000147 26 6 0.000000532 0.000000152 -0.000000023 27 6 0.000001096 0.000001256 0.000000631 28 6 0.000001589 0.000001556 0.000000618 29 6 0.000001089 0.000000828 0.000000390 30 6 0.000000392 -0.000000220 -0.000000216 31 6 0.000000252 -0.000000584 -0.000000434 32 1 -0.000003016 0.000003045 0.000002492 33 1 -0.000002284 0.000000661 0.000000848 34 1 0.000000496 0.000000545 0.000000073 35 1 0.000000376 -0.000002000 -0.000001319 36 1 -0.000000740 -0.000003125 -0.000001891 37 1 -0.000001294 -0.000001884 -0.000000958 38 1 -0.000001231 -0.000000663 -0.000000214 39 1 0.000001383 0.000001959 0.000000986 40 1 0.000001348 0.000000708 0.000000228 41 1 0.000001460 0.000001834 0.000000908 42 1 0.000001369 0.000001119 0.000000458 43 1 0.000000162 -0.000000836 -0.000000562 44 1 -0.000001818 -0.000001033 -0.000000278 45 1 -0.000001710 -0.000000677 -0.000000123 46 1 0.000002712 -0.000000436 -0.000000745 47 1 0.000002737 -0.000001916 -0.000001698 48 1 0.000002594 -0.000000973 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000034 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -2.68D-11 DEPred=-9.79D-12 R= 2.74D+00 Trust test= 2.74D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.83813998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.676010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984559 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475794 0.054678 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095212 6 7 0 2.109124 10.876170 5.923582 7 7 0 2.699896 12.491245 4.453086 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263601 11.912353 10 6 0 3.051022 11.701022 5.500400 11 6 0 1.453066 12.115830 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205084 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376697 7.099894 3.447590 16 6 0 -1.519711 7.874381 5.800286 17 6 0 -2.201391 7.296835 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015960 4.735898 11.210894 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089883 6.417061 10.052482 22 6 0 0.857217 5.852478 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251696 5.350584 8.964499 25 6 0 1.295011 5.914477 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203939 9.323245 2.033705 28 6 0 1.350980 9.800101 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748832 10.926075 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024541 11.737369 5.970456 33 1 0 0.791185 12.502605 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956948 4.125578 36 1 0 -2.739528 7.104582 8.979824 37 1 0 -0.985654 6.851662 10.484771 38 1 0 0.697440 5.832015 11.965095 39 1 0 3.163585 4.934095 8.548901 40 1 0 1.454379 5.936711 7.061481 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543988 10.955176 -0.885126 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498535 6.482909 3.651312 47 1 0 -2.273881 6.495024 3.601592 48 1 0 -1.346513 7.412872 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414366 3.857457 5.491200 2.828174 0.000000 6 N 5.918657 5.158681 6.044102 3.047591 1.349150 7 N 7.604252 5.267287 5.338023 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918359 10.074943 10 C 7.199027 5.799417 5.912011 3.990904 2.080843 11 C 6.558814 3.964829 5.037615 3.754208 1.344717 12 C 4.052411 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831634 15 C 3.744832 3.802892 5.648837 2.946973 5.025208 16 C 1.735255 4.200258 7.172740 2.922365 4.250788 17 C 1.714922 6.302495 9.520254 4.940033 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667911 10.762683 5.995800 6.960612 22 C 6.075046 9.888375 11.539439 6.874204 7.863135 23 C 6.759568 10.151874 11.111768 6.676145 7.916694 24 C 6.290302 9.249892 9.820765 5.529113 7.077613 25 C 4.973004 7.936142 8.906641 4.399952 6.066384 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602523 4.082106 1.346418 4.033787 4.571503 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627957 31 C 5.594079 1.355625 4.073139 3.684588 3.621770 32 H 7.994048 6.873611 6.522711 4.708324 3.122847 33 H 6.728625 3.344512 4.855345 4.247148 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214656 10.599991 6.001380 6.793490 37 H 4.426876 8.677926 11.294888 6.499525 7.203629 38 H 6.776609 10.749754 12.580010 7.892971 8.702677 39 H 7.115645 9.692807 9.657535 5.724745 7.417909 40 H 4.911215 7.321508 7.914553 3.567120 5.593941 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368713 2.559799 4.514153 5.767061 5.364677 44 H 4.108314 2.313098 6.128543 3.364951 2.072361 45 H 3.472941 3.844873 6.735548 2.717477 2.046572 46 H 4.221829 4.646544 5.538142 2.604293 5.144470 47 H 3.518550 4.379208 6.626850 3.933374 5.938469 48 H 4.646107 3.475038 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083012 11.161452 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849460 0.000000 11 C 2.203381 1.322076 5.622084 11.240223 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327120 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997135 8.001863 2.305017 7.760174 7.317597 18 C 5.207981 7.321512 1.376173 6.856096 6.512294 19 C 8.153587 10.291418 6.471179 1.163359 9.006882 20 C 5.575668 7.805382 2.454857 5.389448 6.798396 21 C 6.462748 8.719623 3.724414 4.831541 7.648985 22 C 7.175657 9.430189 4.867731 3.509057 8.251528 23 C 7.107240 9.311206 5.075045 2.592278 8.082039 24 C 6.308693 8.458296 4.238823 3.509268 7.277841 25 C 5.492530 7.666680 2.858267 4.832168 6.595789 26 C 3.956537 4.229988 4.394268 11.252934 4.540618 27 C 4.285099 4.257642 5.156893 11.401963 4.591679 28 C 5.349019 4.780778 6.511809 12.710871 5.401299 29 C 6.049642 5.253079 7.185872 13.809298 6.093148 30 C 5.821935 5.226265 6.663021 13.695086 6.053953 31 C 4.845273 4.734392 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335899 9.550251 1.081672 33 H 3.230915 2.150446 6.104121 12.182888 3.146765 34 H 3.244093 4.993180 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861117 8.893528 3.349020 7.722134 8.170931 37 H 6.824863 9.042643 4.066020 5.637492 8.040832 38 H 7.996014 10.236476 5.828109 3.490161 9.043056 39 H 6.581219 8.608207 4.881061 3.490927 7.422757 40 H 5.110945 7.163585 2.511484 5.648211 6.181708 41 H 4.071562 4.329650 4.902119 10.586251 4.387284 42 H 6.986729 5.958519 8.262182 14.807142 6.900467 43 H 6.627067 5.915888 7.425731 14.613903 6.837936 44 H 3.262780 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579969 6.576259 47 H 6.617916 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880029 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732666 4.781258 3.914684 4.691803 18 C 6.620001 4.331808 4.226514 3.661933 4.345186 19 C 10.281985 8.883464 8.850535 8.888887 9.227829 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296079 6.323465 6.462052 6.129624 6.763635 22 C 9.167531 7.399500 7.522737 7.323846 7.871839 23 C 9.170481 7.597957 7.554992 7.514544 7.902722 24 C 8.299175 6.772817 6.532829 6.569519 6.830931 25 C 7.332751 5.582684 5.284208 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185644 4.691622 3.804264 4.784177 4.697605 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081208 5.685944 5.840075 4.953262 5.697627 37 H 8.535391 6.468703 6.753628 6.299214 7.052407 38 H 9.998897 8.254141 8.482641 8.257797 8.857622 39 H 8.556038 7.242469 6.880329 7.045017 7.164372 40 H 6.799366 5.117481 4.578743 4.582175 4.735842 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181691 2.753363 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977075 8.523888 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928161 7.032793 8.803410 7.107638 33 H 5.676759 7.563834 7.156547 11.194098 8.009232 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409773 40 H 3.767014 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826087 44 H 3.359000 5.079779 4.953020 9.799768 6.063345 45 H 2.559325 3.872744 3.486411 8.044742 4.415803 46 H 2.756281 4.797669 4.168665 8.517688 5.050026 47 H 2.702897 4.532623 4.420899 9.432838 5.596719 48 H 3.435155 5.726816 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999529 8.949005 7.849214 6.649384 27 C 8.626742 9.520296 9.268237 8.057030 6.988827 28 C 10.013039 10.904587 10.627080 9.395073 8.353978 29 C 10.780090 11.772777 11.621965 10.443725 9.319232 30 C 10.267463 11.363525 11.376712 10.291144 9.073511 31 C 8.911926 10.034648 10.110673 9.076480 7.823897 32 H 7.867471 8.299734 8.023368 7.273121 6.785136 33 H 9.013158 9.971213 10.031255 9.140879 8.092039 34 H 5.029536 5.920316 5.767781 4.661053 3.470599 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951191 8.567423 7.305161 6.340688 42 H 11.858649 12.838871 12.658546 11.460490 10.359558 43 H 11.003391 12.152335 12.248318 11.207789 9.956582 44 H 7.008907 8.164287 8.484998 7.726829 6.498057 45 H 5.334537 6.432039 6.740162 6.042632 4.862023 46 H 6.414540 7.393460 7.255444 6.088997 4.861684 47 H 6.811014 7.960330 8.092217 7.109948 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506543 5.411266 6.186151 6.971271 7.045956 33 H 3.029882 3.510038 3.877428 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272327 9.073233 10.446630 11.099614 10.462026 38 H 9.975148 10.539342 11.924628 12.764105 12.310560 39 H 8.075049 8.096458 9.378551 10.519673 10.509926 40 H 5.840160 6.067113 7.410096 8.421886 8.264982 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685454 4.785989 5.491125 5.257612 47 H 4.009169 4.748930 5.679548 6.002376 5.433432 48 H 2.665079 3.207648 3.966905 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829449 8.733364 8.487911 5.171036 5.219397 37 H 9.082584 8.327738 9.187031 5.558403 6.815496 38 H 10.966884 9.048674 10.807331 6.942569 8.936774 39 H 9.374140 7.326265 9.422385 4.961478 8.060637 40 H 7.073688 6.437678 7.516842 2.702922 5.604247 41 H 3.371253 5.057028 4.095696 3.176298 4.531469 42 H 3.392062 7.728200 4.621487 6.934235 6.071578 43 H 2.137780 7.850317 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683809 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055815 46 H 4.260038 7.310676 6.159199 2.615241 3.063802 47 H 4.433247 8.530171 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731764 9.991248 7.242781 5.377119 42 H 11.087191 12.184136 13.834685 11.494197 9.442582 43 H 9.715103 11.114762 13.068672 11.478336 9.188121 44 H 5.965659 7.011478 8.965224 8.253497 6.074768 45 H 4.771477 5.428503 7.244072 6.627503 4.575430 46 H 5.813912 6.860716 8.424548 6.308433 3.967551 47 H 5.432657 7.011766 8.900365 7.515211 5.116880 48 H 6.732060 8.111575 9.907312 8.017849 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523811 6.455020 6.092634 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911072 4.845061 48 H 3.563133 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573955018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029882234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000012 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000179 -0.000003037 -0.000001842 2 9 -0.000000490 -0.000001615 -0.000000949 3 9 0.000002148 0.000002610 0.000001272 4 8 0.000000662 0.000000781 0.000000281 5 7 -0.000002218 0.000000792 0.000000718 6 7 -0.000002048 0.000001315 0.000001334 7 7 -0.000002865 0.000002017 0.000001837 8 7 0.000000440 -0.000000888 -0.000000672 9 7 0.000000132 0.000001996 0.000001241 10 6 -0.000002733 0.000002447 0.000001966 11 6 -0.000002306 0.000001215 0.000001190 12 6 -0.000001474 -0.000000484 -0.000000032 13 6 0.000000161 -0.000000136 -0.000000143 14 6 0.000000761 -0.000001311 -0.000000941 15 6 0.000002293 -0.000001112 -0.000001083 16 6 0.000000292 -0.000001658 -0.000001140 17 6 -0.000000403 -0.000002507 -0.000001624 18 6 -0.000000018 -0.000001399 -0.000000772 19 6 0.000000063 0.000001472 0.000000840 20 6 0.000000041 -0.000000658 -0.000000404 21 6 -0.000000696 -0.000001024 -0.000000571 22 6 -0.000000539 -0.000000412 -0.000000153 23 6 0.000000057 0.000000719 0.000000498 24 6 0.000000784 0.000001100 0.000000626 25 6 0.000000793 0.000000394 0.000000131 26 6 0.000000489 0.000000177 0.000000059 27 6 0.000001259 0.000001235 0.000000531 28 6 0.000001354 0.000001591 0.000000806 29 6 0.000001152 0.000000834 0.000000325 30 6 0.000000506 -0.000000253 -0.000000258 31 6 0.000000063 -0.000000503 -0.000000365 32 1 -0.000003015 0.000003056 0.000002460 33 1 -0.000002310 0.000000686 0.000000860 34 1 0.000000583 0.000000392 0.000000280 35 1 0.000000335 -0.000001982 -0.000001330 36 1 -0.000000659 -0.000003135 -0.000001871 37 1 -0.000001296 -0.000001849 -0.000000963 38 1 -0.000001226 -0.000000642 -0.000000216 39 1 0.000001365 0.000001941 0.000000996 40 1 0.000001323 0.000000713 0.000000201 41 1 0.000001449 0.000001833 0.000000921 42 1 0.000001352 0.000001118 0.000000494 43 1 0.000000140 -0.000000840 -0.000000552 44 1 -0.000001855 -0.000001013 -0.000000372 45 1 -0.000001707 -0.000000604 -0.000000060 46 1 0.000002716 -0.000000442 -0.000000755 47 1 0.000002723 -0.000001955 -0.000001716 48 1 0.000002599 -0.000000973 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000032 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 2.59D-11 DEPred=-5.68D-12 R=-4.57D+00 Trust test=-4.57D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.71029602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.583443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984564 6.706578 2 9 0 -2.013901 10.796818 2.824169 3 9 0 2.464229 9.475805 0.054689 4 8 0 1.049265 8.394189 4.507856 5 7 0 1.082879 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923561 7 7 0 2.699874 12.491266 4.453073 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263588 11.912351 10 6 0 3.051018 11.701035 5.500376 11 6 0 1.453043 12.115846 4.224253 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167698 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376693 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201389 7.296840 8.062147 18 6 0 -0.888186 7.035689 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089875 6.417075 10.052485 22 6 0 0.857224 5.852490 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251684 5.350559 8.964497 25 6 0 1.295000 5.914455 8.134172 26 6 0 0.063133 9.644426 2.769081 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350991 9.800107 0.739065 29 6 0 0.394721 10.599316 0.128564 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448148 2.145100 32 1 0 4.024543 11.737384 5.970419 33 1 0 0.791150 12.502624 3.462587 34 1 0 0.849608 7.941600 5.352553 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104590 8.979829 37 1 0 -0.985638 6.851692 10.484775 38 1 0 0.697454 5.832040 11.965098 39 1 0 3.163565 4.934055 8.548898 40 1 0 1.454361 5.936677 7.061478 41 1 0 1.972800 8.705786 2.481433 42 1 0 0.544001 10.955182 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975087 11.056991 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498531 6.482906 3.651315 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346507 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414363 3.857451 5.491189 2.828180 0.000000 6 N 5.918664 5.158675 6.044070 3.047586 1.349151 7 N 7.604248 5.267273 5.338007 4.417414 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619546 13.022888 8.918357 10.074958 10 C 7.199031 5.799405 5.911977 3.990907 2.080843 11 C 6.558805 3.964817 5.037616 3.754224 1.344717 12 C 4.052405 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293927 19 C 8.184067 11.505282 12.133924 7.885541 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667906 10.762676 5.995793 6.960609 22 C 6.075047 9.888371 11.539432 6.874198 7.863136 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249897 9.820769 5.529118 7.077638 25 C 4.973003 7.936147 8.906646 4.399958 6.066409 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594077 1.355625 4.073139 3.684588 3.621761 32 H 7.994057 6.873599 6.522666 4.708325 3.122848 33 H 6.728609 3.344498 4.855367 4.247169 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237589 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426878 8.677916 11.294876 6.499514 7.203614 38 H 6.776610 10.749747 12.579999 7.892962 8.702671 39 H 7.115643 9.692815 9.657543 5.724754 7.417944 40 H 4.911213 7.321517 7.914565 3.567135 5.593977 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108301 2.313100 6.128543 3.364951 2.072361 45 H 3.472939 3.844878 6.735543 2.717476 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518558 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927587 3.338096 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429587 6.390498 0.000000 9 N 9.083034 11.161486 7.616852 0.000000 10 C 1.321603 1.358164 5.710065 9.849494 0.000000 11 C 2.203381 1.322076 5.622094 11.240246 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711101 6.398089 1.304306 8.879926 5.968653 17 C 5.997146 8.001866 2.305017 7.760174 7.317608 18 C 5.207996 7.321524 1.376173 6.856095 6.512310 19 C 8.153608 10.291450 6.471178 1.163359 9.006916 20 C 5.575686 7.805401 2.454857 5.389448 6.798420 21 C 6.462755 8.719628 3.724413 4.831541 7.648996 22 C 7.175667 9.430200 4.867730 3.509057 8.251544 23 C 7.107262 9.311235 5.075044 2.592278 8.082070 24 C 6.308726 8.458340 4.238823 3.509268 7.277886 25 C 5.492563 7.666720 2.858268 4.832167 6.595831 26 C 3.956521 4.229980 4.394268 11.252932 4.540603 27 C 4.285075 4.257634 5.156894 11.401960 4.591656 28 C 5.348990 4.780761 6.511810 12.710868 5.401269 29 C 6.049616 5.253055 7.185873 13.809295 6.093117 30 C 5.821915 5.226242 6.663021 13.695084 6.053927 31 C 4.845258 4.734376 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335918 9.550295 1.081672 33 H 3.230915 2.150446 6.104128 12.182907 3.146765 34 H 3.244098 4.993196 1.871397 8.084035 4.359061 35 H 5.084491 6.084800 3.317761 10.924845 6.118858 36 H 6.861128 8.893529 3.349020 7.722133 8.170942 37 H 6.824860 9.042633 4.066018 5.637493 8.040830 38 H 7.996017 10.236479 5.828107 3.490162 9.043064 39 H 6.581260 8.608265 4.881062 3.490926 7.422814 40 H 5.110988 7.163638 2.511486 5.648211 6.181762 41 H 4.071537 4.329649 4.902120 10.586247 4.387264 42 H 6.986701 5.958493 8.262183 14.807139 6.900433 43 H 6.627049 5.915863 7.425732 14.613901 6.837911 44 H 3.262784 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762869 46 H 5.591404 6.853685 2.959012 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809965 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781255 3.914684 4.691806 18 C 6.620007 4.331805 4.226513 3.661932 4.345186 19 C 10.282006 8.883466 8.850534 8.888886 9.227824 20 C 7.321860 5.299508 5.225499 4.916064 5.463555 21 C 8.296077 6.323455 6.462046 6.129622 6.763636 22 C 9.167534 7.399492 7.522732 7.323844 7.871838 23 C 9.170500 7.597958 7.554991 7.514543 7.902718 24 C 8.299208 6.772827 6.532833 6.569519 6.830925 25 C 7.332782 5.582695 5.284214 5.209738 5.523336 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557967 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493838 5.048851 4.347037 5.135733 5.138077 30 C 4.199790 4.366736 3.844403 4.425716 4.666135 31 C 3.551190 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365951 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535375 6.468685 6.753616 6.299210 7.052410 38 H 9.998892 8.254128 8.482633 8.257794 8.857622 39 H 8.556083 7.242485 6.880338 7.045018 7.164364 40 H 6.799410 5.117501 4.578755 4.582177 4.735833 41 H 3.864722 3.802703 2.723000 3.875161 3.838159 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225616 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403211 22 C 5.971896 4.410149 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977075 8.523887 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830258 6.574602 11.406287 7.713076 32 H 6.759476 7.928177 7.032814 8.803452 7.107667 33 H 5.676759 7.563824 7.156548 11.194116 8.009238 34 H 2.412190 4.131126 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882381 4.631245 2.673440 3.409772 40 H 3.767014 4.026896 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358993 5.079767 4.953013 9.799767 6.063341 45 H 2.559328 3.872740 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517683 5.050024 47 H 2.702897 4.532629 4.420900 9.432833 5.596718 48 H 3.435155 5.726818 5.396808 10.189067 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520289 9.268235 8.057034 6.988832 28 C 10.013032 10.904580 10.627077 9.395076 8.353983 29 C 10.780083 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073515 31 C 8.911920 10.034643 10.110672 9.076484 7.823902 32 H 7.867490 8.299758 8.023408 7.273174 6.785184 33 H 9.013150 9.971211 10.031270 9.140909 8.092066 34 H 5.029530 5.920310 5.767780 4.661057 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084695 41 H 8.173962 8.951183 8.567421 7.305165 6.340693 42 H 11.858642 12.838865 12.658544 11.460494 10.359562 43 H 11.003386 12.152329 12.248317 11.207792 9.956586 44 H 7.008894 8.164277 8.484997 7.726836 6.498064 45 H 5.334526 6.432030 6.740162 6.042641 4.862034 46 H 6.414540 7.393458 7.255440 6.088990 4.861677 47 H 6.811018 7.960332 8.092213 7.109939 5.798122 48 H 7.817978 8.910325 8.888740 7.764260 6.488118 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506524 5.411236 6.186113 6.971233 7.045926 33 H 3.029894 3.510060 3.877447 3.859463 3.416728 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272316 9.073221 10.446619 11.099603 10.462016 38 H 9.975139 10.539332 11.924617 12.764095 12.310551 39 H 8.075058 8.096466 9.378559 10.519682 10.509934 40 H 5.840171 6.067125 7.410107 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031275 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362672 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986978 4.937442 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733381 8.487897 5.171035 5.219397 37 H 9.082573 8.327743 9.187009 5.558393 6.815493 38 H 10.966876 9.048690 10.807321 6.942561 8.936772 39 H 9.374148 7.326330 9.422428 4.961486 8.060639 40 H 7.073697 6.437736 7.516883 2.702937 5.604249 41 H 3.371253 5.057001 4.095722 3.176298 4.531471 42 H 3.392062 7.728157 4.621494 6.934235 6.071580 43 H 2.137780 7.850288 3.939585 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055820 46 H 4.260038 7.310675 6.159213 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726949 2.462488 0.000000 39 H 6.304236 4.963954 4.307958 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731752 9.991238 7.242790 5.377132 42 H 11.087191 12.184125 13.834675 11.494205 9.442592 43 H 9.715102 11.114752 13.068663 11.478343 9.188130 44 H 5.965647 7.011456 8.965208 8.253510 6.074782 45 H 4.771472 5.428484 7.244058 6.627517 4.575449 46 H 5.813916 6.860718 8.424548 6.308423 3.967539 47 H 5.432664 7.011774 8.900370 7.515199 5.116866 48 H 6.732063 8.111576 9.907311 8.017842 5.634447 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539566 7.164287 6.067820 1.773146 0.000000 46 H 3.523818 6.455025 6.092635 4.758718 4.400694 47 H 4.916961 6.925609 6.014277 4.911067 4.845064 48 H 3.563139 5.188306 4.585999 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574735875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030662835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2255 856. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000241 -0.000002994 -0.000001915 2 9 -0.000000525 -0.000001592 -0.000000910 3 9 0.000002068 0.000002611 0.000001315 4 8 0.000000611 0.000000718 0.000000461 5 7 -0.000001906 0.000000693 0.000000760 6 7 -0.000002371 0.000001531 0.000001383 7 7 -0.000002929 0.000002295 0.000001831 8 7 0.000000474 -0.000000892 -0.000000599 9 7 0.000000144 0.000002004 0.000001260 10 6 -0.000002714 0.000002125 0.000001946 11 6 -0.000002387 0.000001074 0.000001066 12 6 -0.000001406 -0.000000266 0.000000064 13 6 0.000000069 -0.000000210 -0.000000114 14 6 0.000000777 -0.000001275 -0.000000982 15 6 0.000002295 -0.000001217 -0.000001197 16 6 0.000000387 -0.000001586 -0.000001065 17 6 -0.000000282 -0.000002584 -0.000001507 18 6 0.000000039 -0.000001378 -0.000000926 19 6 0.000000192 0.000001361 0.000000963 20 6 0.000000018 -0.000000658 -0.000000487 21 6 -0.000000675 -0.000001072 -0.000000518 22 6 -0.000000834 -0.000000285 -0.000000066 23 6 0.000000114 0.000000723 0.000000382 24 6 0.000000823 0.000001123 0.000000469 25 6 0.000000736 0.000000462 0.000000140 26 6 0.000000522 0.000000155 -0.000000022 27 6 0.000001089 0.000001256 0.000000644 28 6 0.000001565 0.000001549 0.000000656 29 6 0.000001095 0.000000836 0.000000362 30 6 0.000000390 -0.000000220 -0.000000206 31 6 0.000000237 -0.000000593 -0.000000393 32 1 -0.000002987 0.000003065 0.000002492 33 1 -0.000002271 0.000000662 0.000000849 34 1 0.000000515 0.000000519 0.000000102 35 1 0.000000375 -0.000002001 -0.000001322 36 1 -0.000000741 -0.000003129 -0.000001875 37 1 -0.000001293 -0.000001894 -0.000000957 38 1 -0.000001228 -0.000000676 -0.000000190 39 1 0.000001410 0.000001955 0.000000992 40 1 0.000001352 0.000000714 0.000000246 41 1 0.000001457 0.000001835 0.000000905 42 1 0.000001367 0.000001120 0.000000456 43 1 0.000000158 -0.000000833 -0.000000563 44 1 -0.000001821 -0.000001033 -0.000000285 45 1 -0.000001706 -0.000000661 -0.000000132 46 1 0.000002709 -0.000000436 -0.000000748 47 1 0.000002733 -0.000001925 -0.000001701 48 1 0.000002594 -0.000000976 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000037 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -4.55D-13 DEPred=-5.58D-12 R= 8.14D-02 Trust test= 8.14D-02 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.78854968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93025 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A55 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A56 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 -0.00000 0.00000 -0.00000 -0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 -0.01001 D11 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D12 -3.05390 -0.00000 0.00000 -0.00000 -0.00000 -3.05390 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09594 D14 -1.55407 -0.00000 0.00000 -0.00002 -0.00002 -1.55409 D15 2.58969 -0.00000 0.00000 -0.00002 -0.00002 2.58966 D16 0.54082 -0.00000 0.00000 -0.00002 -0.00002 0.54079 D17 1.48017 -0.00000 0.00000 -0.00002 -0.00002 1.48015 D18 -0.65926 -0.00000 0.00000 -0.00002 -0.00002 -0.65928 D19 -2.70813 -0.00000 0.00000 -0.00002 -0.00002 -2.70815 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13477 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 0.00664 0.00000 0.00000 0.00000 0.00000 0.00665 D25 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13812 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-0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.788784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706574 2 9 0 -2.013902 10.796828 2.824172 3 9 0 2.464210 9.475789 0.054675 4 8 0 1.049263 8.394193 4.507853 5 7 0 1.082887 11.160497 5.095212 6 7 0 2.109123 10.876171 5.923586 7 7 0 2.699901 12.491241 4.453087 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814895 4.263603 11.912354 10 6 0 3.051023 11.701020 5.500405 11 6 0 1.453072 12.115827 4.224251 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387621 8.322164 4.372803 15 6 0 -1.376699 7.099895 3.447590 16 6 0 -1.519711 7.874382 5.800287 17 6 0 -2.201391 7.296833 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735899 11.210895 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089886 6.417054 10.052482 22 6 0 0.857214 5.852473 10.892011 23 6 0 2.034409 5.315565 10.349295 24 6 0 2.251700 5.350592 8.964500 25 6 0 1.295015 5.914485 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024541 11.737367 5.970463 33 1 0 0.791194 12.502600 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956950 4.125578 36 1 0 -2.739529 7.104579 8.979823 37 1 0 -0.985660 6.851650 10.484770 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163592 4.934109 8.548903 40 1 0 1.454386 5.936723 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975081 11.057001 4.874436 45 1 0 -0.276062 10.079115 6.177952 46 1 0 -0.498536 6.482911 3.651311 47 1 0 -2.273882 6.495026 3.601593 48 1 0 -1.346515 7.412873 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893386 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414368 3.857457 5.491203 2.828173 0.000000 6 N 5.918657 5.158682 6.044111 3.047592 1.349151 7 N 7.604254 5.267289 5.338027 4.417398 2.190419 8 N 2.553787 5.229362 7.394253 2.726772 4.352093 9 N 9.344814 12.619546 13.022894 8.918359 10.074941 10 C 7.199027 5.799418 5.912020 3.990903 2.080843 11 C 6.558817 3.964831 5.037615 3.754204 1.344717 12 C 4.052413 3.005694 5.794463 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648834 2.946974 5.025208 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875122 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505282 12.133929 7.885543 9.078206 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667913 10.762686 5.995803 6.960616 22 C 6.075046 9.888377 11.539442 6.874206 7.863138 23 C 6.759568 10.151874 11.111768 6.676145 7.916692 24 C 6.290302 9.249891 9.820763 5.529111 7.077607 25 C 4.973004 7.936141 8.906639 4.399950 6.066378 26 C 5.254860 2.375945 3.627894 2.357730 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602522 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926738 2.346904 3.614158 4.797022 4.627959 31 C 5.594080 1.355625 4.073139 3.684588 3.621771 32 H 7.994048 6.873613 6.522723 4.708325 3.122847 33 H 6.728629 3.344513 4.855339 4.247142 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237578 35 H 2.859032 2.265176 6.244492 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001381 6.793492 37 H 4.426876 8.677930 11.294892 6.499530 7.203637 38 H 6.776609 10.749757 12.580014 7.892974 8.702683 39 H 7.115645 9.692805 9.657531 5.724741 7.417899 40 H 4.911216 7.321505 7.914549 3.567115 5.593929 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368714 2.559799 4.514153 5.767061 5.364679 44 H 4.108318 2.313098 6.128544 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717477 2.046571 46 H 4.221828 4.646545 5.538139 2.604293 5.144469 47 H 3.518548 4.379209 6.626847 3.933374 5.938469 48 H 4.646105 3.475039 4.927576 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429571 6.390481 0.000000 9 N 9.083009 11.161446 7.616853 0.000000 10 C 1.321603 1.358164 5.710045 9.849455 0.000000 11 C 2.203381 1.322076 5.622082 11.240220 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268313 4.342520 2.936185 9.932448 4.233660 14 C 4.599468 5.839134 2.466940 10.019127 5.691197 15 C 5.704540 6.833469 3.156241 10.327121 6.707393 16 C 4.711091 6.398082 1.304307 8.879928 5.968643 17 C 5.997134 8.001864 2.305017 7.760174 7.317597 18 C 5.207979 7.321511 1.376174 6.856096 6.512291 19 C 8.153584 10.291413 6.471179 1.163359 9.006877 20 C 5.575666 7.805379 2.454857 5.389449 6.798393 21 C 6.462750 8.719626 3.724415 4.831541 7.648987 22 C 7.175658 9.430190 4.867731 3.509057 8.251529 23 C 7.107237 9.311201 5.075045 2.592278 8.082034 24 C 6.308685 8.458286 4.238822 3.509269 7.277830 25 C 5.492522 7.666670 2.858267 4.832168 6.595779 26 C 3.956541 4.229989 4.394268 11.252935 4.540621 27 C 4.285106 4.257644 5.156893 11.401964 4.591685 28 C 5.349026 4.780782 6.511809 12.710872 5.401307 29 C 6.049648 5.253084 7.185871 13.809299 6.093155 30 C 5.821940 5.226269 6.663021 13.695086 6.053958 31 C 4.845276 4.734395 5.331328 12.482714 5.328044 32 H 2.100639 2.150681 6.335896 9.550244 1.081672 33 H 3.230915 2.150446 6.104119 12.182885 3.146765 34 H 3.244093 4.993176 1.871395 8.084038 4.359048 35 H 5.084491 6.084806 3.317761 10.924846 6.118861 36 H 6.861117 8.893529 3.349020 7.722134 8.170931 37 H 6.824870 9.042651 4.066021 5.637492 8.040839 38 H 7.996018 10.236481 5.828110 3.490161 9.043060 39 H 6.581208 8.608191 4.881061 3.490927 7.422742 40 H 5.110933 7.163570 2.511483 5.648211 6.181693 41 H 4.071569 4.329651 4.902118 10.586252 4.387290 42 H 6.986736 5.958525 8.262182 14.807143 6.900475 43 H 6.627071 5.915893 7.425732 14.613903 6.837941 44 H 3.262780 3.967375 4.052496 10.891576 4.125059 45 H 2.527668 4.201174 2.745721 9.134521 3.762863 46 H 5.591409 6.853676 2.959015 9.579970 6.576259 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028824 6.809968 4.157436 11.270755 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162905 4.732668 4.781259 3.914684 4.691802 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281981 8.883464 8.850535 8.888888 9.227830 20 C 7.321847 5.299509 5.225501 4.916065 5.463557 21 C 8.296083 6.323469 6.462055 6.129625 6.763635 22 C 9.167534 7.399504 7.522740 7.323847 7.871838 23 C 9.170478 7.597957 7.554993 7.514545 7.902723 24 C 8.299167 6.772813 6.532827 6.569519 6.830932 25 C 7.332743 5.582680 5.284206 5.209737 5.523343 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493848 5.048854 4.347037 5.135730 5.138071 30 C 4.199805 4.366738 3.844403 4.425715 4.666132 31 C 3.551200 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157499 6.596032 7.552776 33 H 1.080664 2.847510 3.526871 4.801229 5.821443 34 H 4.365931 2.663780 1.921353 2.471824 3.048570 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535400 6.468711 6.753632 6.299215 7.052406 38 H 9.998903 8.254146 8.482645 8.257798 8.857621 39 H 8.556025 7.242463 6.880326 7.045017 7.164374 40 H 6.799353 5.117474 4.578738 4.582174 4.735845 41 H 3.864710 3.802707 2.723001 3.875157 3.838152 42 H 5.317829 6.094004 5.431359 6.189482 6.109389 43 H 4.862907 5.049458 4.694525 5.099560 5.379518 44 H 2.727595 1.090503 2.193518 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988888 4.210986 2.772475 2.166535 1.092402 47 H 6.772834 4.711446 3.507566 2.172247 1.092942 48 H 5.768956 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201822 6.704985 27 C 4.868738 7.214200 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750648 8.692784 29 C 6.577139 8.977076 8.523888 12.808934 9.494790 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514052 6.830261 6.574604 11.406288 7.713078 32 H 6.759464 7.928159 7.032790 8.803403 7.107633 33 H 5.676759 7.563838 7.156548 11.194095 8.009231 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646338 6.839397 42 H 7.644925 10.048592 9.603846 13.824030 10.567394 43 H 6.510146 8.765873 8.639110 13.541962 9.826088 44 H 3.359001 5.079782 4.953021 9.799769 6.063347 45 H 2.559325 3.872746 3.486412 8.044743 4.415804 46 H 2.756281 4.797668 4.168665 8.517690 5.050027 47 H 2.702896 4.532621 4.420898 9.432838 5.596719 48 H 3.435155 5.726814 5.396808 10.189073 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431415 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849213 6.649382 27 C 8.626744 9.520299 9.268238 8.057028 6.988825 28 C 10.013041 10.904590 10.627080 9.395071 8.353976 29 C 10.780092 11.772780 11.621965 10.443723 9.319230 30 C 10.267466 11.363528 11.376713 10.291142 9.073509 31 C 8.911928 10.034651 10.110673 9.076479 7.823896 32 H 7.867472 8.299734 8.023362 7.273110 6.785125 33 H 9.013162 9.971216 10.031253 9.140871 8.092032 34 H 5.029539 5.920318 5.767782 4.661052 3.470597 35 H 6.797985 8.064120 8.383644 7.524491 6.151324 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567424 7.305160 6.340686 42 H 11.858652 12.838874 12.658547 11.460488 10.359556 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008912 8.164291 8.484999 7.726827 6.498054 45 H 5.334541 6.432043 6.740162 6.042629 4.862020 46 H 6.414539 7.393460 7.255446 6.088999 4.861686 47 H 6.811012 7.960329 8.092217 7.109950 5.798133 48 H 7.817978 8.910327 8.888744 7.764267 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411273 6.186161 6.971280 7.045963 33 H 3.029877 3.510032 3.877422 3.859451 3.416729 34 H 3.192567 3.612370 4.998971 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019057 9.199672 37 H 8.272332 9.073237 10.446635 11.099618 10.462031 38 H 9.975151 10.539346 11.924632 12.764109 12.310563 39 H 8.075046 8.096454 9.378548 10.519670 10.509923 40 H 5.840155 6.067108 7.410091 8.421882 8.264978 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977914 4.908332 4.960763 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685453 4.785987 5.491123 5.257612 47 H 4.009169 4.748928 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428250 4.986967 4.937419 0.000000 35 H 2.822265 7.099926 4.713166 3.478063 0.000000 36 H 7.829450 8.733363 8.487916 5.171036 5.219397 37 H 9.082588 8.327743 9.187041 5.558407 6.815498 38 H 10.966887 9.048677 10.807338 6.942572 8.936775 39 H 9.374137 7.326248 9.422373 4.961475 8.060637 40 H 7.073684 6.437662 7.516829 2.702917 5.604246 41 H 3.371253 5.057037 4.095689 3.176298 4.531468 42 H 3.392062 7.728210 4.621484 6.934235 6.071577 43 H 2.137780 7.850323 3.939596 6.552772 4.572899 44 H 2.797608 5.163370 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552913 3.055814 46 H 4.260038 7.310678 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745736 3.861945 2.517265 48 H 3.079505 7.764845 5.621629 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726945 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242777 5.377114 42 H 11.087191 12.184141 13.834689 11.494194 9.442578 43 H 9.715104 11.114767 13.068675 11.478333 9.188118 44 H 5.965662 7.011486 8.965229 8.253492 6.074762 45 H 4.771480 5.428512 7.244077 6.627497 4.575422 46 H 5.813911 6.860715 8.424548 6.308436 3.967554 47 H 5.432655 7.011762 8.900363 7.515215 5.116885 48 H 6.732058 8.111574 9.907312 8.017851 5.634457 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539572 7.164290 6.067819 1.773145 0.000000 46 H 3.523809 6.455019 6.092633 4.758722 4.400693 47 H 4.916953 6.925601 6.014276 4.911072 4.845060 48 H 3.563131 5.188298 4.585998 4.420078 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573167023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029094310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000016 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 71. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 -0.000003035 -0.000001851 2 9 -0.000000462 -0.000001625 -0.000000968 3 9 0.000002179 0.000002605 0.000001247 4 8 0.000000641 0.000000791 0.000000249 5 7 -0.000002212 0.000000761 0.000000775 6 7 -0.000002064 0.000001357 0.000001204 7 7 -0.000002749 0.000002062 0.000001773 8 7 0.000000346 -0.000000863 -0.000000675 9 7 0.000000090 0.000002018 0.000001204 10 6 -0.000002774 0.000002398 0.000002082 11 6 -0.000002399 0.000001143 0.000001273 12 6 -0.000001441 -0.000000486 -0.000000036 13 6 0.000000198 -0.000000086 -0.000000168 14 6 0.000000733 -0.000001324 -0.000000928 15 6 0.000002302 -0.000001078 -0.000001057 16 6 0.000000380 -0.000001705 -0.000001116 17 6 -0.000000442 -0.000002498 -0.000001609 18 6 0.000000044 -0.000001390 -0.000000853 19 6 0.000000158 0.000001424 0.000000916 20 6 0.000000042 -0.000000669 -0.000000365 21 6 -0.000000710 -0.000001007 -0.000000610 22 6 -0.000000512 -0.000000433 -0.000000148 23 6 -0.000000014 0.000000754 0.000000476 24 6 0.000000779 0.000001109 0.000000597 25 6 0.000000792 0.000000385 0.000000132 26 6 0.000000471 0.000000185 0.000000064 27 6 0.000001253 0.000001237 0.000000539 28 6 0.000001336 0.000001576 0.000000857 29 6 0.000001145 0.000000853 0.000000293 30 6 0.000000507 -0.000000255 -0.000000245 31 6 0.000000053 -0.000000517 -0.000000328 32 1 -0.000003004 0.000003075 0.000002447 33 1 -0.000002323 0.000000707 0.000000827 34 1 0.000000608 0.000000363 0.000000310 35 1 0.000000329 -0.000001985 -0.000001336 36 1 -0.000000650 -0.000003145 -0.000001852 37 1 -0.000001298 -0.000001847 -0.000000962 38 1 -0.000001221 -0.000000648 -0.000000207 39 1 0.000001371 0.000001940 0.000001009 40 1 0.000001320 0.000000722 0.000000205 41 1 0.000001449 0.000001834 0.000000917 42 1 0.000001352 0.000001118 0.000000491 43 1 0.000000137 -0.000000840 -0.000000554 44 1 -0.000001857 -0.000001018 -0.000000386 45 1 -0.000001711 -0.000000575 -0.000000072 46 1 0.000002713 -0.000000444 -0.000000760 47 1 0.000002720 -0.000001966 -0.000001722 48 1 0.000002600 -0.000000977 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000034 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -2.82D-11 DEPred=-9.79D-12 R= 2.88D+00 Trust test= 2.88D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.85569642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 -0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.789667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824169 3 9 0 2.464225 9.475801 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923566 7 7 0 2.699881 12.491260 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263592 11.912351 10 6 0 3.051020 11.701031 5.500382 11 6 0 1.453050 12.115842 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322160 4.372804 15 6 0 -1.376695 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296837 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015958 4.735890 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089878 6.417069 10.052484 22 6 0 0.857221 5.852484 10.892013 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251688 5.350568 8.964498 25 6 0 1.295004 5.914464 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203945 9.323247 2.033710 28 6 0 1.350988 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748826 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737379 5.970428 33 1 0 0.791160 12.502619 3.462583 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956946 4.125578 36 1 0 -2.739526 7.104586 8.979828 37 1 0 -0.985645 6.851680 10.484773 38 1 0 0.697448 5.832029 11.965097 39 1 0 3.163572 4.934071 8.548899 40 1 0 1.454368 5.936690 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529215 11.547650 0.425440 44 1 0 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6.302494 9.520255 4.940032 5.875122 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667908 10.762679 5.995796 6.960611 22 C 6.075047 9.888372 11.539434 6.874200 7.863137 23 C 6.759568 10.151874 11.111765 6.676144 7.916704 24 C 6.290301 9.249895 9.820767 5.529116 7.077630 25 C 4.973003 7.936145 8.906643 4.399956 6.066401 26 C 5.254860 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045401 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621763 32 H 7.994056 6.873603 6.522678 4.708324 3.122848 33 H 6.728614 3.344502 4.855361 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001379 6.793491 37 H 4.426877 8.677920 11.294881 6.499519 7.203621 38 H 6.776610 10.749750 12.580002 7.892965 8.702675 39 H 7.115644 9.692812 9.657539 5.724750 7.417932 40 H 4.911214 7.321513 7.914560 3.567129 5.593964 41 H 6.561619 4.514828 2.592975 2.248644 3.694512 42 H 8.887388 4.508521 2.599822 5.991507 6.008068 43 H 7.368713 2.559799 4.514153 5.767060 5.364669 44 H 4.108306 2.313099 6.128542 3.364951 2.072361 45 H 3.472941 3.844877 6.735544 2.717477 2.046572 46 H 4.221832 4.646542 5.538146 2.604292 5.144472 47 H 3.518554 4.379206 6.626855 3.933374 5.938470 48 H 4.646109 3.475036 4.927585 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083027 11.161476 7.616852 0.000000 10 C 1.321603 1.358164 5.710060 9.849485 0.000000 11 C 2.203381 1.322076 5.622091 11.240240 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711099 6.398087 1.304306 8.879927 5.968651 17 C 5.997145 8.001866 2.305017 7.760174 7.317607 18 C 5.207992 7.321522 1.376173 6.856095 6.512307 19 C 8.153602 10.291441 6.471179 1.163359 9.006906 20 C 5.575682 7.805396 2.454857 5.389448 6.798414 21 C 6.462755 8.719629 3.724413 4.831542 7.648996 22 C 7.175666 9.430199 4.867730 3.509057 8.251542 23 C 7.107256 9.311227 5.075044 2.592278 8.082062 24 C 6.308715 8.458326 4.238823 3.509268 7.277871 25 C 5.492553 7.666707 2.858268 4.832168 6.595817 26 C 3.956525 4.229982 4.394268 11.252932 4.540607 27 C 4.285081 4.257636 5.156893 11.401961 4.591662 28 C 5.348998 4.780765 6.511810 12.710868 5.401277 29 C 6.049623 5.253061 7.185872 13.809296 6.093125 30 C 5.821920 5.226248 6.663021 13.695084 6.053934 31 C 4.845262 4.734380 5.331328 12.482712 5.328027 32 H 2.100639 2.150680 6.335913 9.550282 1.081672 33 H 3.230915 2.150446 6.104126 12.182902 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861127 8.893530 3.349020 7.722133 8.170941 37 H 6.824865 9.042640 4.066019 5.637493 8.040835 38 H 7.996019 10.236481 5.828108 3.490162 9.043065 39 H 6.581246 8.608245 4.881062 3.490926 7.422795 40 H 5.110973 7.163620 2.511485 5.648211 6.181743 41 H 4.071543 4.329649 4.902119 10.586247 4.387269 42 H 6.986709 5.958499 8.262183 14.807140 6.900442 43 H 6.627053 5.915869 7.425732 14.613902 6.837918 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762868 46 H 5.591405 6.853682 2.959013 9.579965 6.576259 47 H 6.617915 7.836975 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880023 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324817 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162902 4.732663 4.781256 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.282000 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225499 4.916064 5.463556 21 C 8.296079 6.323459 6.462048 6.129623 6.763635 22 C 9.167535 7.399496 7.522734 7.323845 7.871838 23 C 9.170495 7.597958 7.554992 7.514543 7.902720 24 C 8.299197 6.772823 6.532831 6.569519 6.830927 25 C 7.332772 5.582691 5.284211 5.209738 5.523338 26 C 3.187051 2.502833 1.520207 2.534758 3.001356 27 C 3.557965 3.558815 2.529397 3.631769 3.688099 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493840 5.048851 4.347037 5.135733 5.138075 30 C 4.199793 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526881 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081205 5.685941 5.840073 4.953262 5.697629 37 H 8.535383 6.468693 6.753621 6.299212 7.052409 38 H 9.998896 8.254134 8.482636 8.257795 8.857622 39 H 8.556068 7.242479 6.880334 7.045018 7.164367 40 H 6.799395 5.117493 4.578750 4.582176 4.735836 41 H 3.864719 3.802703 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044798 31 C 4.514052 6.830259 6.574603 11.406287 7.713077 32 H 6.759474 7.928174 7.032809 8.803441 7.107660 33 H 5.676759 7.563828 7.156548 11.194111 8.009237 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824474 2.746876 2.727980 4.584390 2.163228 38 H 6.862352 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079772 4.953015 9.799768 6.063343 45 H 2.559328 3.872743 3.486411 8.044742 4.415803 46 H 2.756281 4.797671 4.168665 8.517685 5.050025 47 H 2.702897 4.532626 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967887 8.999525 8.949004 7.849216 6.649387 27 C 8.626737 9.520292 9.268235 8.057032 6.988830 28 C 10.013034 10.904582 10.627078 9.395074 8.353981 29 C 10.780086 11.772773 11.621963 10.443727 9.319235 30 C 10.267459 11.363522 11.376711 10.291146 9.073513 31 C 8.911922 10.034645 10.110672 9.076483 7.823900 32 H 7.867487 8.299754 8.023397 7.273158 6.785169 33 H 9.013154 9.971213 10.031266 9.140899 8.092058 34 H 5.029532 5.920312 5.767780 4.661055 3.470602 35 H 6.797983 8.064119 8.383643 7.524492 6.151325 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173964 8.951186 8.567421 7.305163 6.340691 42 H 11.858645 12.838867 12.658544 11.460492 10.359560 43 H 11.003388 12.152331 12.248317 11.207791 9.956584 44 H 7.008899 8.164281 8.484997 7.726833 6.498061 45 H 5.334530 6.432034 6.740162 6.042637 4.862030 46 H 6.414540 7.393459 7.255442 6.088993 4.861680 47 H 6.811016 7.960331 8.092215 7.109942 5.798125 48 H 7.817978 8.910326 8.888741 7.764262 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506529 5.411244 6.186123 6.971243 7.045934 33 H 3.029891 3.510054 3.877441 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289872 9.586883 10.019057 9.199671 37 H 8.272321 9.073226 10.446623 11.099607 10.462020 38 H 9.975142 10.539336 11.924621 12.764099 12.310554 39 H 8.075054 8.096462 9.378555 10.519678 10.509930 40 H 5.840166 6.067120 7.410102 8.421892 8.264987 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785993 5.491127 5.257613 47 H 4.009170 4.748933 5.679552 6.002380 5.433433 48 H 2.665080 3.207652 3.966910 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362677 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986975 4.937437 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733378 8.487903 5.171035 5.219397 37 H 9.082578 8.327746 9.187018 5.558397 6.815494 38 H 10.966879 9.048689 10.807326 6.942564 8.936773 39 H 9.374145 7.326308 9.422413 4.961482 8.060638 40 H 7.073693 6.437716 7.516869 2.702931 5.604248 41 H 3.371253 5.057008 4.095715 3.176298 4.531471 42 H 3.392062 7.728168 4.621492 6.934235 6.071579 43 H 2.137780 7.850295 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792832 2.552915 3.055819 46 H 4.260038 7.310676 6.159209 2.615240 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764835 5.621638 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304238 4.963954 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731756 9.991241 7.242785 5.377126 42 H 11.087191 12.184130 13.834678 11.494201 9.442588 43 H 9.715103 11.114756 13.068667 11.478340 9.188126 44 H 5.965652 7.011465 8.965215 8.253505 6.074776 45 H 4.771475 5.428492 7.244064 6.627511 4.575441 46 H 5.813914 6.860717 8.424548 6.308427 3.967544 47 H 5.432661 7.011771 8.900368 7.515204 5.116871 48 H 6.732062 8.111575 9.907311 8.017845 5.634450 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067820 1.773146 0.000000 46 H 3.523815 6.455023 6.092634 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845063 48 H 3.563138 5.188304 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574330284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030257313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000012 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3336 928. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000240 -0.000002996 -0.000001917 2 9 -0.000000526 -0.000001595 -0.000000913 3 9 0.000002071 0.000002614 0.000001313 4 8 0.000000590 0.000000717 0.000000451 5 7 -0.000001878 0.000000603 0.000000853 6 7 -0.000002437 0.000001558 0.000001301 7 7 -0.000002815 0.000002296 0.000001891 8 7 0.000000454 -0.000000879 -0.000000620 9 7 0.000000187 0.000001978 0.000001298 10 6 -0.000002710 0.000002159 0.000001910 11 6 -0.000002449 0.000001063 0.000001079 12 6 -0.000001389 -0.000000243 0.000000070 13 6 0.000000099 -0.000000205 -0.000000115 14 6 0.000000758 -0.000001294 -0.000000976 15 6 0.000002301 -0.000001203 -0.000001189 16 6 0.000000421 -0.000001589 -0.000001061 17 6 -0.000000331 -0.000002571 -0.000001488 18 6 0.000000043 -0.000001367 -0.000000973 19 6 -0.000000050 0.000001506 0.000000747 20 6 0.000000025 -0.000000669 -0.000000459 21 6 -0.000000677 -0.000001070 -0.000000467 22 6 -0.000000678 -0.000000362 -0.000000114 23 6 0.000000196 0.000000674 0.000000458 24 6 0.000000814 0.000001111 0.000000633 25 6 0.000000794 0.000000427 0.000000132 26 6 0.000000513 0.000000160 -0.000000020 27 6 0.000001086 0.000001259 0.000000643 28 6 0.000001575 0.000001539 0.000000669 29 6 0.000001081 0.000000847 0.000000357 30 6 0.000000391 -0.000000222 -0.000000203 31 6 0.000000245 -0.000000599 -0.000000391 32 1 -0.000002998 0.000003064 0.000002481 33 1 -0.000002293 0.000000678 0.000000820 34 1 0.000000522 0.000000515 0.000000104 35 1 0.000000372 -0.000002003 -0.000001325 36 1 -0.000000732 -0.000003135 -0.000001869 37 1 -0.000001302 -0.000001880 -0.000000963 38 1 -0.000001241 -0.000000661 -0.000000215 39 1 0.000001377 0.000001966 0.000000986 40 1 0.000001339 0.000000719 0.000000231 41 1 0.000001459 0.000001835 0.000000904 42 1 0.000001369 0.000001120 0.000000454 43 1 0.000000159 -0.000000834 -0.000000564 44 1 -0.000001819 -0.000001038 -0.000000291 45 1 -0.000001712 -0.000000649 -0.000000136 46 1 0.000002707 -0.000000437 -0.000000750 47 1 0.000002734 -0.000001927 -0.000001704 48 1 0.000002595 -0.000000977 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000032 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 4.23D-11 DEPred=-5.79D-12 R=-7.30D+00 Trust test=-7.30D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.78245949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.872165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984557 6.706574 2 9 0 -2.013902 10.796828 2.824171 3 9 0 2.464210 9.475789 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095213 6 7 0 2.109123 10.876169 5.923587 7 7 0 2.699903 12.491239 4.453088 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814896 4.263605 11.912353 10 6 0 3.051024 11.701018 5.500406 11 6 0 1.453073 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376699 7.099895 3.447590 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201391 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417054 10.052481 22 6 0 0.857214 5.852472 10.892011 23 6 0 2.034410 5.315566 10.349295 24 6 0 2.251701 5.350594 8.964500 25 6 0 1.295016 5.914486 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737364 5.970465 33 1 0 0.791196 12.502599 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739529 7.104578 8.979823 37 1 0 -0.985661 6.851649 10.484769 38 1 0 0.697434 5.832004 11.965094 39 1 0 3.163593 4.934112 8.548903 40 1 0 1.454387 5.936725 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495027 3.601593 48 1 0 -1.346516 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857458 5.491203 2.828172 0.000000 6 N 5.918657 5.158683 6.044111 3.047592 1.349151 7 N 7.604255 5.267291 5.338027 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022893 8.918359 10.074939 10 C 7.199027 5.799419 5.912020 3.990902 2.080843 11 C 6.558818 3.964832 5.037615 3.754203 1.344717 12 C 4.052414 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184067 11.505281 12.133928 7.885543 9.078203 20 C 3.979944 7.583908 9.423987 4.683237 5.988811 21 C 4.700435 8.667913 10.762686 5.995803 6.960615 22 C 6.075046 9.888377 11.539442 6.874206 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916691 24 C 6.290302 9.249890 9.820763 5.529111 7.077605 25 C 4.973005 7.936140 8.906638 4.399949 6.066376 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627960 31 C 5.594080 1.355625 4.073139 3.684588 3.621772 32 H 7.994048 6.873614 6.522724 4.708324 3.122847 33 H 6.728630 3.344515 4.855338 4.247142 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677931 11.294892 6.499530 7.203637 38 H 6.776609 10.749757 12.580014 7.892974 8.702682 39 H 7.115645 9.692804 9.657530 5.724740 7.417896 40 H 4.911216 7.321504 7.914548 3.567114 5.593927 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364680 44 H 4.108320 2.313098 6.128543 3.364951 2.072362 45 H 3.472943 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538139 2.604293 5.144469 47 H 3.518547 4.379209 6.626847 3.933374 5.938469 48 H 4.646105 3.475039 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390480 0.000000 9 N 9.083005 11.161442 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849450 0.000000 11 C 2.203381 1.322076 5.622081 11.240217 2.086644 12 C 2.430592 3.595027 3.343742 9.959103 3.466848 13 C 3.268313 4.342519 2.936185 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711090 6.398082 1.304306 8.879927 5.968642 17 C 5.997134 8.001864 2.305017 7.760174 7.317596 18 C 5.207978 7.321510 1.376174 6.856096 6.512290 19 C 8.153580 10.291409 6.471179 1.163359 9.006873 20 C 5.575664 7.805378 2.454857 5.389448 6.798391 21 C 6.462749 8.719624 3.724415 4.831541 7.648986 22 C 7.175657 9.430188 4.867731 3.509057 8.251526 23 C 7.107234 9.311198 5.075045 2.592278 8.082030 24 C 6.308682 8.458282 4.238822 3.509268 7.277826 25 C 5.492519 7.666666 2.858267 4.832168 6.595775 26 C 3.956541 4.229989 4.394267 11.252934 4.540622 27 C 4.285106 4.257644 5.156892 11.401963 4.591685 28 C 5.349027 4.780782 6.511809 12.710871 5.401307 29 C 6.049649 5.253085 7.185871 13.809298 6.093156 30 C 5.821940 5.226271 6.663021 13.695086 6.053959 31 C 4.845277 4.734396 5.331328 12.482713 5.328045 32 H 2.100639 2.150681 6.335894 9.550239 1.081672 33 H 3.230915 2.150446 6.104119 12.182882 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359046 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861116 8.893529 3.349020 7.722134 8.170931 37 H 6.824869 9.042651 4.066021 5.637492 8.040838 38 H 7.996016 10.236480 5.828110 3.490161 9.043058 39 H 6.581204 8.608187 4.881061 3.490927 7.422737 40 H 5.110929 7.163566 2.511483 5.648211 6.181689 41 H 4.071569 4.329650 4.902118 10.586251 4.387289 42 H 6.986737 5.958526 8.262182 14.807142 6.900476 43 H 6.627071 5.915894 7.425731 14.613903 6.837943 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591408 6.853675 2.959016 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541404 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732669 4.781259 3.914684 4.691802 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281979 8.883463 8.850535 8.888888 9.227830 20 C 7.321846 5.299509 5.225501 4.916065 5.463557 21 C 8.296082 6.323470 6.462055 6.129625 6.763635 22 C 9.167533 7.399504 7.522740 7.323847 7.871839 23 C 9.170476 7.597957 7.554992 7.514545 7.902723 24 C 8.299164 6.772813 6.532827 6.569519 6.830933 25 C 7.332741 5.582680 5.284206 5.209737 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493849 5.048854 4.347037 5.135730 5.138071 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821443 34 H 4.365930 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081211 5.685947 5.840076 4.953261 5.697625 37 H 8.535400 6.468712 6.753633 6.299215 7.052406 38 H 9.998902 8.254147 8.482645 8.257798 8.857621 39 H 8.556021 7.242462 6.880325 7.045017 7.164375 40 H 6.799350 5.117473 4.578737 4.582174 4.735845 41 H 3.864709 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109389 43 H 4.862909 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753362 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214200 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830261 6.574604 11.406288 7.713078 32 H 6.759463 7.928158 7.032788 8.803398 7.107631 33 H 5.676760 7.563839 7.156548 11.194093 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077591 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889134 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359002 5.079784 4.953022 9.799768 6.063347 45 H 2.559325 3.872747 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517690 5.050027 47 H 2.702896 4.532621 4.420898 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057028 6.988824 28 C 10.013041 10.904590 10.627080 9.395070 8.353975 29 C 10.780092 11.772780 11.621965 10.443723 9.319230 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911928 10.034651 10.110673 9.076478 7.823895 32 H 7.867470 8.299731 8.023358 7.273105 6.785120 33 H 9.013162 9.971215 10.031251 9.140869 8.092030 34 H 5.029539 5.920318 5.767782 4.661051 3.470596 35 H 6.797985 8.064120 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567424 7.305159 6.340685 42 H 11.858652 12.838873 12.658546 11.460488 10.359555 43 H 11.003394 12.152337 12.248318 11.207787 9.956580 44 H 7.008913 8.164292 8.484999 7.726826 6.498054 45 H 5.334542 6.432043 6.740162 6.042629 4.862019 46 H 6.414539 7.393460 7.255446 6.089000 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488125 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506548 5.411274 6.186162 6.971281 7.045964 33 H 3.029878 3.510032 3.877422 3.859451 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272332 9.073237 10.446635 11.099619 10.462031 38 H 9.975151 10.539346 11.924632 12.764109 12.310563 39 H 8.075045 8.096453 9.378546 10.519669 10.509922 40 H 5.840154 6.067107 7.410090 8.421881 8.264977 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031273 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491123 5.257611 47 H 4.009169 4.748928 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362698 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986965 4.937418 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829450 8.733362 8.487917 5.171036 5.219397 37 H 9.082589 8.327742 9.187042 5.558407 6.815498 38 H 10.966888 9.048674 10.807337 6.942572 8.936775 39 H 9.374136 7.326242 9.422370 4.961474 8.060636 40 H 7.073683 6.437657 7.516827 2.702916 5.604246 41 H 3.371253 5.057036 4.095688 3.176298 4.531469 42 H 3.392062 7.728211 4.621485 6.934235 6.071577 43 H 2.137780 7.850324 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055814 46 H 4.260037 7.310677 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861945 2.517265 48 H 3.079505 7.764845 5.621630 3.716991 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242776 5.377112 42 H 11.087191 12.184141 13.834689 11.494193 9.442577 43 H 9.715104 11.114767 13.068675 11.478332 9.188117 44 H 5.965664 7.011488 8.965230 8.253491 6.074761 45 H 4.771480 5.428513 7.244078 6.627496 4.575421 46 H 5.813911 6.860715 8.424548 6.308437 3.967555 47 H 5.432654 7.011762 8.900363 7.515216 5.116886 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092633 4.758722 4.400693 47 H 4.916953 6.925602 6.014276 4.911073 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573619882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029547172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2793 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2031 59. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000192 -0.000003038 -0.000001849 2 9 -0.000000485 -0.000001618 -0.000000954 3 9 0.000002154 0.000002610 0.000001266 4 8 0.000000641 0.000000783 0.000000268 5 7 -0.000002175 0.000000768 0.000000747 6 7 -0.000002078 0.000001341 0.000001280 7 7 -0.000002820 0.000002040 0.000001821 8 7 0.000000408 -0.000000888 -0.000000649 9 7 0.000000100 0.000002015 0.000001214 10 6 -0.000002741 0.000002416 0.000002009 11 6 -0.000002369 0.000001192 0.000001210 12 6 -0.000001461 -0.000000473 -0.000000023 13 6 0.000000196 -0.000000128 -0.000000148 14 6 0.000000742 -0.000001327 -0.000000940 15 6 0.000002302 -0.000001094 -0.000001074 16 6 0.000000327 -0.000001660 -0.000001136 17 6 -0.000000418 -0.000002504 -0.000001609 18 6 0.000000012 -0.000001393 -0.000000818 19 6 0.000000199 0.000001394 0.000000953 20 6 0.000000035 -0.000000664 -0.000000379 21 6 -0.000000717 -0.000001006 -0.000000602 22 6 -0.000000591 -0.000000394 -0.000000132 23 6 0.000000008 0.000000745 0.000000474 24 6 0.000000789 0.000001111 0.000000542 25 6 0.000000778 0.000000397 0.000000118 26 6 0.000000480 0.000000183 0.000000061 27 6 0.000001257 0.000001238 0.000000527 28 6 0.000001355 0.000001582 0.000000826 29 6 0.000001144 0.000000843 0.000000317 30 6 0.000000509 -0.000000254 -0.000000256 31 6 0.000000064 -0.000000511 -0.000000354 32 1 -0.000003014 0.000003064 0.000002453 33 1 -0.000002311 0.000000690 0.000000847 34 1 0.000000591 0.000000385 0.000000287 35 1 0.000000330 -0.000001983 -0.000001334 36 1 -0.000000649 -0.000003142 -0.000001869 37 1 -0.000001290 -0.000001852 -0.000000965 38 1 -0.000001222 -0.000000649 -0.000000199 39 1 0.000001380 0.000001935 0.000001002 40 1 0.000001322 0.000000718 0.000000207 41 1 0.000001450 0.000001833 0.000000919 42 1 0.000001353 0.000001117 0.000000493 43 1 0.000000139 -0.000000841 -0.000000553 44 1 -0.000001856 -0.000001017 -0.000000379 45 1 -0.000001713 -0.000000589 -0.000000062 46 1 0.000002715 -0.000000444 -0.000000757 47 1 0.000002722 -0.000001959 -0.000001718 48 1 0.000002600 -0.000000974 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000029 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -3.05D-11 DEPred=-5.87D-12 R= 5.19D+00 Trust test= 5.19D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.50227995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 0.00000 0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 -0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 -0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 -0.00000 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0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.151565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984561 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464224 9.475800 0.054686 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082881 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923567 7 7 0 2.699882 12.491258 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263593 11.912351 10 6 0 3.051020 11.701030 5.500382 11 6 0 1.453051 12.115841 4.224252 12 6 0 -0.144420 10.404214 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519711 7.874379 5.800287 17 6 0 -2.201390 7.296837 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089879 6.417067 10.052484 22 6 0 0.857220 5.852483 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251689 5.350570 8.964498 25 6 0 1.295005 5.914466 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203944 9.323246 2.033710 28 6 0 1.350987 9.800105 0.739063 29 6 0 0.394718 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737378 5.970429 33 1 0 0.791162 12.502618 3.462582 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104585 8.979827 37 1 0 -0.985646 6.851676 10.484773 38 1 0 0.697447 5.832026 11.965097 39 1 0 3.163574 4.934074 8.548900 40 1 0 1.454370 5.936693 7.061479 41 1 0 1.972797 8.705784 2.481431 42 1 0 0.543997 10.955180 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 -0.975085 11.056994 4.874438 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495022 3.601593 48 1 0 -1.346511 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893383 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414366 3.857453 5.491192 2.828178 0.000000 6 N 5.918664 5.158677 6.044079 3.047587 1.349151 7 N 7.604252 5.267277 5.338011 4.417410 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074953 10 C 7.199031 5.799409 5.911987 3.990906 2.080843 11 C 6.558810 3.964821 5.037615 3.754219 1.344717 12 C 4.052409 3.005696 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744834 3.802890 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302495 9.520255 4.940033 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505281 12.133925 7.885542 9.078217 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667909 10.762679 5.995796 6.960613 22 C 6.075047 9.888373 11.539435 6.874200 7.863138 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249894 9.820766 5.529115 7.077628 25 C 4.973003 7.936145 8.906643 4.399955 6.066399 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572525 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926738 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994057 6.873603 6.522679 4.708324 3.122848 33 H 6.728616 3.344502 4.855360 4.247163 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793492 37 H 4.426877 8.677922 11.294882 6.499520 7.203624 38 H 6.776610 10.749751 12.580003 7.892966 8.702677 39 H 7.115644 9.692811 9.657538 5.724749 7.417929 40 H 4.911214 7.321512 7.914559 3.567128 5.593961 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368714 2.559799 4.514153 5.767060 5.364669 44 H 4.108307 2.313099 6.128542 3.364951 2.072361 45 H 3.472942 3.844877 6.735544 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144471 47 H 3.518554 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429583 6.390494 0.000000 9 N 9.083026 11.161475 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849483 0.000000 11 C 2.203381 1.322076 5.622091 11.240239 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268307 4.342521 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711099 6.398087 1.304306 8.879927 5.968651 17 C 5.997145 8.001867 2.305017 7.760174 7.317607 18 C 5.207992 7.321521 1.376173 6.856095 6.512306 19 C 8.153601 10.291440 6.471179 1.163359 9.006905 20 C 5.575681 7.805396 2.454857 5.389448 6.798413 21 C 6.462756 8.719630 3.724413 4.831541 7.648997 22 C 7.175667 9.430199 4.867730 3.509057 8.251542 23 C 7.107255 9.311226 5.075044 2.592278 8.082061 24 C 6.308713 8.458323 4.238823 3.509268 7.277868 25 C 5.492550 7.666705 2.858268 4.832167 6.595815 26 C 3.956526 4.229982 4.394268 11.252932 4.540607 27 C 4.285082 4.257636 5.156893 11.401960 4.591663 28 C 5.348999 4.780766 6.511810 12.710868 5.401277 29 C 6.049623 5.253062 7.185872 13.809296 6.093126 30 C 5.821921 5.226248 6.663021 13.695084 6.053935 31 C 4.845263 4.734380 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335912 9.550281 1.081672 33 H 3.230915 2.150446 6.104126 12.182901 3.146765 34 H 3.244096 4.993191 1.871396 8.084035 4.359057 35 H 5.084491 6.084802 3.317761 10.924845 6.118859 36 H 6.861127 8.893531 3.349020 7.722133 8.170941 37 H 6.824867 9.042642 4.066019 5.637492 8.040837 38 H 7.996020 10.236483 5.828108 3.490162 9.043066 39 H 6.581242 8.608241 4.881062 3.490926 7.422791 40 H 5.110969 7.163616 2.511485 5.648211 6.181739 41 H 4.071544 4.329648 4.902119 10.586247 4.387270 42 H 6.986710 5.958500 8.262183 14.807140 6.900443 43 H 6.627054 5.915870 7.425732 14.613901 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134520 3.762867 46 H 5.591405 6.853682 2.959013 9.579966 6.576259 47 H 6.617915 7.836974 3.472763 10.541400 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732664 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281999 8.883465 8.850534 8.888886 9.227826 20 C 7.321857 5.299508 5.225500 4.916065 5.463556 21 C 8.296080 6.323460 6.462049 6.129623 6.763635 22 C 9.167536 7.399497 7.522734 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299195 6.772822 6.532831 6.569519 6.830927 25 C 7.332770 5.582690 5.284211 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365946 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685942 5.840074 4.953262 5.697628 37 H 8.535385 6.468695 6.753622 6.299212 7.052409 38 H 9.998897 8.254135 8.482637 8.257795 8.857622 39 H 8.556064 7.242477 6.880333 7.045018 7.164368 40 H 6.799392 5.117491 4.578748 4.582176 4.735837 41 H 3.864719 3.802704 2.723000 3.875160 3.838158 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862893 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988896 4.210986 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942885 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715527 10.201820 6.704984 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864821 8.201986 7.933821 12.641437 9.044799 31 C 4.514052 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928174 7.032809 8.803439 7.107659 33 H 5.676759 7.563829 7.156549 11.194110 8.009237 34 H 2.412190 4.131127 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824475 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567394 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079773 4.953016 9.799768 6.063343 45 H 2.559328 3.872744 3.486411 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532626 4.420900 9.432835 5.596719 48 H 3.435155 5.726817 5.396808 10.189070 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999525 8.949004 7.849216 6.649387 27 C 8.626738 9.520292 9.268235 8.057031 6.988829 28 C 10.013035 10.904583 10.627078 9.395074 8.353980 29 C 10.780086 11.772774 11.621963 10.443726 9.319234 30 C 10.267460 11.363522 11.376711 10.291145 9.073512 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867488 8.299755 8.023396 7.273155 6.785166 33 H 9.013155 9.971214 10.031265 9.140897 8.092056 34 H 5.029533 5.920313 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261550 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305162 6.340690 42 H 11.858646 12.838867 12.658544 11.460491 10.359560 43 H 11.003389 12.152332 12.248317 11.207790 9.956584 44 H 7.008900 8.164282 8.484998 7.726833 6.498060 45 H 5.334532 6.432035 6.740162 6.042637 4.862029 46 H 6.414540 7.393459 7.255442 6.088993 4.861680 47 H 6.811015 7.960331 8.092215 7.109943 5.798126 48 H 7.817978 8.910326 8.888741 7.764262 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411245 6.186124 6.971244 7.045935 33 H 3.029890 3.510053 3.877440 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199671 37 H 8.272322 9.073227 10.446624 11.099608 10.462021 38 H 9.975143 10.539336 11.924622 12.764100 12.310555 39 H 8.075053 8.096461 9.378554 10.519677 10.509929 40 H 5.840164 6.067118 7.410101 8.421890 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491127 5.257613 47 H 4.009170 4.748933 5.679551 6.002380 5.433433 48 H 2.665080 3.207652 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733379 8.487904 5.171035 5.219397 37 H 9.082579 8.327748 9.187021 5.558398 6.815495 38 H 10.966880 9.048691 10.807328 6.942565 8.936773 39 H 9.374144 7.326303 9.422410 4.961481 8.060638 40 H 7.073692 6.437712 7.516866 2.702929 5.604247 41 H 3.371253 5.057009 4.095714 3.176298 4.531471 42 H 3.392062 7.728170 4.621491 6.934235 6.071579 43 H 2.137780 7.850296 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055818 46 H 4.260038 7.310675 6.159208 2.615241 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079505 7.764836 5.621637 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731757 9.991242 7.242784 5.377125 42 H 11.087191 12.184131 13.834679 11.494200 9.442587 43 H 9.715103 11.114757 13.068668 11.478339 9.188125 44 H 5.965653 7.011467 8.965216 8.253504 6.074774 45 H 4.771476 5.428494 7.244065 6.627510 4.575439 46 H 5.813914 6.860717 8.424548 6.308428 3.967545 47 H 5.432661 7.011770 8.900368 7.515205 5.116873 48 H 6.732062 8.111575 9.907311 8.017845 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925607 6.014276 4.911068 4.845063 48 H 3.563137 5.188304 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574277357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030204395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2352 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2769 367. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000243 -0.000002996 -0.000001912 2 9 -0.000000530 -0.000001595 -0.000000910 3 9 0.000002067 0.000002615 0.000001316 4 8 0.000000600 0.000000721 0.000000450 5 7 -0.000001915 0.000000612 0.000000830 6 7 -0.000002407 0.000001537 0.000001330 7 7 -0.000002846 0.000002271 0.000001896 8 7 0.000000464 -0.000000891 -0.000000598 9 7 0.000000136 0.000002009 0.000001252 10 6 -0.000002708 0.000002188 0.000001889 11 6 -0.000002399 0.000001091 0.000001076 12 6 -0.000001404 -0.000000262 0.000000064 13 6 0.000000094 -0.000000210 -0.000000111 14 6 0.000000765 -0.000001288 -0.000000980 15 6 0.000002299 -0.000001209 -0.000001189 16 6 0.000000407 -0.000001590 -0.000001062 17 6 -0.000000306 -0.000002578 -0.000001497 18 6 0.000000043 -0.000001370 -0.000000962 19 6 0.000000203 0.000001356 0.000000972 20 6 0.000000023 -0.000000666 -0.000000459 21 6 -0.000000680 -0.000001062 -0.000000527 22 6 -0.000000824 -0.000000290 -0.000000066 23 6 0.000000100 0.000000729 0.000000374 24 6 0.000000824 0.000001121 0.000000468 25 6 0.000000740 0.000000453 0.000000138 26 6 0.000000511 0.000000162 -0.000000014 27 6 0.000001097 0.000001256 0.000000639 28 6 0.000001574 0.000001544 0.000000660 29 6 0.000001084 0.000000843 0.000000363 30 6 0.000000396 -0.000000223 -0.000000209 31 6 0.000000240 -0.000000590 -0.000000395 32 1 -0.000003000 0.000003061 0.000002484 33 1 -0.000002294 0.000000673 0.000000827 34 1 0.000000518 0.000000515 0.000000108 35 1 0.000000370 -0.000002000 -0.000001324 36 1 -0.000000732 -0.000003131 -0.000001874 37 1 -0.000001288 -0.000001887 -0.000000958 38 1 -0.000001223 -0.000000672 -0.000000186 39 1 0.000001406 0.000001949 0.000000997 40 1 0.000001347 0.000000712 0.000000245 41 1 0.000001459 0.000001834 0.000000906 42 1 0.000001369 0.000001120 0.000000456 43 1 0.000000159 -0.000000835 -0.000000563 44 1 -0.000001821 -0.000001033 -0.000000295 45 1 -0.000001710 -0.000000655 -0.000000131 46 1 0.000002707 -0.000000436 -0.000000750 47 1 0.000002733 -0.000001927 -0.000001703 48 1 0.000002595 -0.000000976 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000030 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 2.32D-11 DEPred=-5.15D-12 R=-4.50D+00 Trust test=-4.50D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.55701613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 -0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.169820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984556 6.706574 2 9 0 -2.013902 10.796828 2.824172 3 9 0 2.464210 9.475789 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095212 6 7 0 2.109124 10.876169 5.923587 7 7 0 2.699903 12.491239 4.453088 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814896 4.263606 11.912354 10 6 0 3.051024 11.701018 5.500406 11 6 0 1.453073 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167703 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099896 3.447590 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296832 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735901 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417054 10.052481 22 6 0 0.857214 5.852472 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251701 5.350594 8.964500 25 6 0 1.295016 5.914487 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024542 11.737364 5.970464 33 1 0 0.791196 12.502599 3.462570 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739529 7.104577 8.979823 37 1 0 -0.985661 6.851648 10.484769 38 1 0 0.697434 5.832003 11.965094 39 1 0 3.163593 4.934112 8.548903 40 1 0 1.454387 5.936726 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495027 3.601593 48 1 0 -1.346516 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857458 5.491203 2.828172 0.000000 6 N 5.918658 5.158683 6.044111 3.047592 1.349151 7 N 7.604255 5.267291 5.338026 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619546 13.022893 8.918359 10.074939 10 C 7.199028 5.799419 5.912020 3.990902 2.080843 11 C 6.558818 3.964832 5.037615 3.754203 1.344717 12 C 4.052415 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744830 3.802892 5.648834 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078204 20 C 3.979944 7.583908 9.423987 4.683237 5.988811 21 C 4.700435 8.667913 10.762686 5.995803 6.960615 22 C 6.075046 9.888377 11.539442 6.874206 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916691 24 C 6.290302 9.249890 9.820763 5.529110 7.077604 25 C 4.973005 7.936140 8.906638 4.399949 6.066375 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423559 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571506 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594081 1.355625 4.073139 3.684588 3.621771 32 H 7.994049 6.873614 6.522723 4.708324 3.122847 33 H 6.728631 3.344515 4.855338 4.247142 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677931 11.294892 6.499530 7.203637 38 H 6.776609 10.749757 12.580014 7.892975 8.702683 39 H 7.115645 9.692804 9.657530 5.724740 7.417896 40 H 4.911216 7.321504 7.914547 3.567113 5.593926 41 H 6.561617 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364679 44 H 4.108320 2.313097 6.128543 3.364951 2.072362 45 H 3.472944 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538139 2.604294 5.144469 47 H 3.518547 4.379209 6.626847 3.933374 5.938469 48 H 4.646104 3.475038 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390480 0.000000 9 N 9.083006 11.161443 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849450 0.000000 11 C 2.203381 1.322076 5.622081 11.240217 2.086644 12 C 2.430592 3.595027 3.343742 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327122 6.707393 16 C 4.711091 6.398082 1.304307 8.879928 5.968643 17 C 5.997135 8.001864 2.305017 7.760174 7.317597 18 C 5.207978 7.321510 1.376173 6.856096 6.512290 19 C 8.153581 10.291409 6.471179 1.163359 9.006873 20 C 5.575664 7.805378 2.454857 5.389449 6.798391 21 C 6.462749 8.719625 3.724415 4.831541 7.648986 22 C 7.175657 9.430188 4.867731 3.509057 8.251527 23 C 7.107234 9.311198 5.075045 2.592278 8.082031 24 C 6.308682 8.458282 4.238822 3.509268 7.277826 25 C 5.492519 7.666666 2.858267 4.832168 6.595775 26 C 3.956541 4.229989 4.394267 11.252934 4.540621 27 C 4.285106 4.257644 5.156892 11.401964 4.591685 28 C 5.349026 4.780782 6.511809 12.710872 5.401307 29 C 6.049649 5.253084 7.185871 13.809298 6.093155 30 C 5.821940 5.226270 6.663021 13.695086 6.053959 31 C 4.845277 4.734395 5.331328 12.482713 5.328045 32 H 2.100639 2.150681 6.335894 9.550239 1.081672 33 H 3.230915 2.150446 6.104119 12.182882 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359046 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861117 8.893530 3.349020 7.722134 8.170931 37 H 6.824870 9.042651 4.066021 5.637492 8.040839 38 H 7.996017 10.236480 5.828110 3.490161 9.043059 39 H 6.581203 8.608186 4.881061 3.490927 7.422736 40 H 5.110928 7.163565 2.511483 5.648211 6.181688 41 H 4.071569 4.329650 4.902118 10.586251 4.387289 42 H 6.986737 5.958525 8.262182 14.807143 6.900476 43 H 6.627071 5.915894 7.425731 14.613903 6.837943 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134521 3.762863 46 H 5.591409 6.853675 2.959016 9.579972 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880031 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732669 4.781259 3.914684 4.691801 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281979 8.883463 8.850535 8.888888 9.227831 20 C 7.321846 5.299509 5.225500 4.916065 5.463557 21 C 8.296083 6.323470 6.462055 6.129625 6.763635 22 C 9.167533 7.399504 7.522740 7.323847 7.871839 23 C 9.170476 7.597957 7.554992 7.514545 7.902723 24 C 8.299164 6.772812 6.532827 6.569519 6.830933 25 C 7.332740 5.582679 5.284206 5.209737 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691623 3.804264 4.784176 4.697603 29 C 4.493849 5.048854 4.347037 5.135730 5.138071 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118737 3.625006 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821443 34 H 4.365930 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685948 5.840076 4.953261 5.697625 37 H 8.535401 6.468712 6.753633 6.299215 7.052406 38 H 9.998902 8.254147 8.482645 8.257798 8.857621 39 H 8.556021 7.242461 6.880325 7.045017 7.164376 40 H 6.799350 5.117472 4.578737 4.582174 4.735846 41 H 3.864709 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109389 43 H 4.862909 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726389 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424746 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418637 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641439 9.044799 31 C 4.514053 6.830262 6.574604 11.406288 7.713077 32 H 6.759463 7.928159 7.032788 8.803399 7.107631 33 H 5.676760 7.563839 7.156548 11.194093 8.009230 34 H 2.412188 4.131127 3.107944 7.020673 3.706121 35 H 2.121058 4.272495 4.332289 9.781074 5.694192 36 H 3.491419 1.081060 2.215540 6.611656 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409773 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359002 5.079784 4.953022 9.799768 6.063347 45 H 2.559325 3.872747 3.486412 8.044743 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050028 47 H 2.702896 4.532620 4.420898 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949006 7.849212 6.649382 27 C 8.626744 9.520299 9.268237 8.057027 6.988824 28 C 10.013041 10.904590 10.627080 9.395070 8.353975 29 C 10.780092 11.772780 11.621965 10.443723 9.319230 30 C 10.267466 11.363528 11.376712 10.291141 9.073508 31 C 8.911928 10.034651 10.110673 9.076478 7.823895 32 H 7.867471 8.299732 8.023358 7.273104 6.785120 33 H 9.013163 9.971215 10.031251 9.140869 8.092030 34 H 5.029539 5.920318 5.767781 4.661051 3.470596 35 H 6.797985 8.064120 8.383644 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567424 7.305159 6.340685 42 H 11.858652 12.838874 12.658546 11.460487 10.359555 43 H 11.003394 12.152337 12.248318 11.207786 9.956580 44 H 7.008913 8.164292 8.484999 7.726826 6.498054 45 H 5.334542 6.432044 6.740162 6.042628 4.862019 46 H 6.414540 7.393460 7.255447 6.089001 4.861687 47 H 6.811012 7.960329 8.092218 7.109951 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411273 6.186161 6.971280 7.045963 33 H 3.029878 3.510032 3.877422 3.859451 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761921 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586883 10.019058 9.199672 37 H 8.272332 9.073237 10.446635 11.099619 10.462031 38 H 9.975152 10.539346 11.924632 12.764109 12.310563 39 H 8.075045 8.096453 9.378546 10.519669 10.509922 40 H 5.840154 6.067107 7.410090 8.421881 8.264977 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491123 5.257611 47 H 4.009168 4.748928 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966903 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428250 4.986965 4.937418 0.000000 35 H 2.822265 7.099926 4.713167 3.478063 0.000000 36 H 7.829450 8.733363 8.487917 5.171036 5.219397 37 H 9.082589 8.327743 9.187042 5.558407 6.815498 38 H 10.966888 9.048675 10.807338 6.942573 8.936775 39 H 9.374136 7.326241 9.422369 4.961474 8.060636 40 H 7.073683 6.437657 7.516827 2.702915 5.604246 41 H 3.371253 5.057036 4.095688 3.176298 4.531469 42 H 3.392062 7.728211 4.621484 6.934235 6.071577 43 H 2.137780 7.850324 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613896 3.792837 2.552914 3.055814 46 H 4.260037 7.310677 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861946 2.517265 48 H 3.079505 7.764845 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242776 5.377112 42 H 11.087191 12.184141 13.834689 11.494193 9.442577 43 H 9.715104 11.114767 13.068675 11.478332 9.188117 44 H 5.965665 7.011488 8.965231 8.253491 6.074761 45 H 4.771481 5.428513 7.244078 6.627496 4.575421 46 H 5.813910 6.860715 8.424548 6.308438 3.967556 47 H 5.432654 7.011762 8.900363 7.515217 5.116887 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092632 4.758722 4.400693 47 H 4.916953 6.925602 6.014275 4.911072 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573472435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029399716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2387 567. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000189 -0.000003038 -0.000001848 2 9 -0.000000488 -0.000001616 -0.000000954 3 9 0.000002152 0.000002610 0.000001267 4 8 0.000000641 0.000000780 0.000000274 5 7 -0.000002176 0.000000753 0.000000763 6 7 -0.000002093 0.000001347 0.000001276 7 7 -0.000002806 0.000002048 0.000001838 8 7 0.000000409 -0.000000884 -0.000000663 9 7 0.000000109 0.000002010 0.000001222 10 6 -0.000002742 0.000002418 0.000001991 11 6 -0.000002368 0.000001184 0.000001204 12 6 -0.000001454 -0.000000459 -0.000000019 13 6 0.000000186 -0.000000128 -0.000000148 14 6 0.000000746 -0.000001324 -0.000000942 15 6 0.000002300 -0.000001100 -0.000001080 16 6 0.000000332 -0.000001657 -0.000001137 17 6 -0.000000421 -0.000002506 -0.000001602 18 6 0.000000004 -0.000001389 -0.000000819 19 6 0.000000122 0.000001440 0.000000886 20 6 0.000000041 -0.000000668 -0.000000380 21 6 -0.000000700 -0.000001016 -0.000000590 22 6 -0.000000544 -0.000000416 -0.000000144 23 6 0.000000017 0.000000741 0.000000471 24 6 0.000000791 0.000001104 0.000000607 25 6 0.000000785 0.000000394 0.000000134 26 6 0.000000485 0.000000180 0.000000056 27 6 0.000001247 0.000001239 0.000000536 28 6 0.000001364 0.000001579 0.000000818 29 6 0.000001142 0.000000844 0.000000319 30 6 0.000000502 -0.000000252 -0.000000253 31 6 0.000000074 -0.000000517 -0.000000358 32 1 -0.000003016 0.000003062 0.000002455 33 1 -0.000002317 0.000000694 0.000000841 34 1 0.000000587 0.000000390 0.000000280 35 1 0.000000334 -0.000001985 -0.000001333 36 1 -0.000000655 -0.000003141 -0.000001868 37 1 -0.000001294 -0.000001851 -0.000000962 38 1 -0.000001221 -0.000000648 -0.000000209 39 1 0.000001371 0.000001939 0.000001004 40 1 0.000001324 0.000000717 0.000000201 41 1 0.000001450 0.000001834 0.000000919 42 1 0.000001354 0.000001118 0.000000491 43 1 0.000000140 -0.000000840 -0.000000554 44 1 -0.000001852 -0.000001019 -0.000000373 45 1 -0.000001712 -0.000000592 -0.000000066 46 1 0.000002716 -0.000000443 -0.000000756 47 1 0.000002723 -0.000001957 -0.000001717 48 1 0.000002599 -0.000000974 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000028 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -4.27D-11 DEPred=-5.17D-12 R= 8.27D+00 Trust test= 8.27D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.38468857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 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2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 0.00000 0.00000 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0.03247 D103 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D104 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D105 -0.02769 -0.00000 0.00000 -0.00000 -0.00000 -0.02770 D106 3.10244 -0.00000 0.00000 -0.00000 -0.00000 3.10244 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D110 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D111 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D112 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D113 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D114 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D120 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.786371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984560 6.706577 2 9 0 -2.013901 10.796821 2.824170 3 9 0 2.464223 9.475800 0.054685 4 8 0 1.049264 8.394190 4.507855 5 7 0 1.082882 11.160502 5.095208 6 7 0 2.109130 10.876172 5.923567 7 7 0 2.699883 12.491258 4.453076 8 7 0 -0.529463 7.361481 6.476718 9 7 0 3.814892 4.263594 11.912351 10 6 0 3.051021 11.701030 5.500383 11 6 0 1.453052 12.115840 4.224252 12 6 0 -0.144420 10.404215 5.144752 13 6 0 -0.083991 9.167700 4.205086 14 6 0 -1.387620 8.322161 4.372804 15 6 0 -1.376696 7.099892 3.447591 16 6 0 -1.519712 7.874379 5.800287 17 6 0 -2.201391 7.296836 8.062146 18 6 0 -0.888187 7.035688 7.764751 19 6 0 3.015958 4.735891 11.210894 20 6 0 0.111700 6.450422 8.664229 21 6 0 -0.089880 6.417066 10.052484 22 6 0 0.857220 5.852482 10.892013 23 6 0 2.034406 5.315559 10.349295 24 6 0 2.251690 5.350571 8.964498 25 6 0 1.295006 5.914467 8.134173 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203944 9.323246 2.033709 28 6 0 1.350987 9.800104 0.739062 29 6 0 0.394717 10.599314 0.128562 30 6 0 -0.748827 10.926074 0.851648 31 6 0 -0.893628 10.448150 2.145100 32 1 0 4.024544 11.737377 5.970430 33 1 0 0.791163 12.502618 3.462582 34 1 0 0.849608 7.941601 5.352552 35 1 0 -2.242405 8.956947 4.125578 36 1 0 -2.739527 7.104585 8.979827 37 1 0 -0.985647 6.851675 10.484773 38 1 0 0.697446 5.832025 11.965097 39 1 0 3.163575 4.934076 8.548900 40 1 0 1.454370 5.936695 7.061480 41 1 0 1.972796 8.705783 2.481431 42 1 0 0.543996 10.955179 -0.885121 43 1 0 -1.529216 11.547650 0.425440 44 1 0 -0.975085 11.056995 4.874438 45 1 0 -0.276059 10.079114 6.177955 46 1 0 -0.498533 6.482908 3.651313 47 1 0 -2.273879 6.495023 3.601593 48 1 0 -1.346511 7.412870 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893384 0.000000 3 F 8.733771 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414366 3.857453 5.491193 2.828178 0.000000 6 N 5.918664 5.158677 6.044080 3.047587 1.349151 7 N 7.604252 5.267277 5.338011 4.417409 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352101 9 N 9.344814 12.619546 13.022889 8.918357 10.074952 10 C 7.199032 5.799409 5.911988 3.990906 2.080843 11 C 6.558810 3.964821 5.037615 3.754218 1.344717 12 C 4.052409 3.005696 5.794459 2.422956 1.442461 13 C 4.016650 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900316 2.441686 3.831635 15 C 3.744833 3.802890 5.648841 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250791 17 C 1.714922 6.302495 9.520255 4.940033 5.875123 18 C 2.541726 6.310523 8.754308 4.025744 5.293926 19 C 8.184067 11.505282 12.133925 7.885542 9.078216 20 C 3.979944 7.583908 9.423986 4.683236 5.988819 21 C 4.700435 8.667909 10.762679 5.995797 6.960613 22 C 6.075047 9.888373 11.539435 6.874201 7.863138 23 C 6.759568 10.151874 11.111765 6.676144 7.916703 24 C 6.290301 9.249894 9.820766 5.529115 7.077627 25 C 4.973003 7.936144 8.906642 4.399955 6.066398 26 C 5.254860 2.375945 3.627894 2.357729 2.957913 27 C 6.423560 3.626401 2.351194 2.647351 3.572526 28 C 7.602524 4.082106 1.346418 4.033786 4.571495 29 C 7.848567 3.620325 2.355970 4.946636 5.045402 30 C 6.926739 2.346904 3.614158 4.797021 4.627949 31 C 5.594079 1.355625 4.073139 3.684588 3.621764 32 H 7.994057 6.873603 6.522681 4.708324 3.122848 33 H 6.728617 3.344503 4.855360 4.247162 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237586 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214656 10.599992 6.001379 6.793492 37 H 4.426877 8.677922 11.294882 6.499520 7.203624 38 H 6.776610 10.749752 12.580004 7.892967 8.702677 39 H 7.115644 9.692811 9.657537 5.724749 7.417927 40 H 4.911214 7.321512 7.914558 3.567127 5.593960 41 H 6.561619 4.514828 2.592975 2.248644 3.694513 42 H 8.887388 4.508521 2.599822 5.991507 6.008069 43 H 7.368714 2.559799 4.514153 5.767060 5.364669 44 H 4.108308 2.313099 6.128542 3.364951 2.072361 45 H 3.472942 3.844877 6.735545 2.717477 2.046572 46 H 4.221831 4.646542 5.538146 2.604292 5.144471 47 H 3.518553 4.379206 6.626855 3.933374 5.938470 48 H 4.646108 3.475036 4.927584 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429582 6.390493 0.000000 9 N 9.083026 11.161474 7.616852 0.000000 10 C 1.321603 1.358164 5.710059 9.849482 0.000000 11 C 2.203381 1.322076 5.622090 11.240238 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268308 4.342521 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019126 5.691197 15 C 5.704536 6.833470 3.156239 10.327117 6.707391 16 C 4.711098 6.398087 1.304306 8.879927 5.968650 17 C 5.997145 8.001867 2.305017 7.760174 7.317607 18 C 5.207992 7.321521 1.376173 6.856096 6.512306 19 C 8.153601 10.291439 6.471179 1.163359 9.006904 20 C 5.575681 7.805395 2.454857 5.389448 6.798412 21 C 6.462756 8.719630 3.724413 4.831542 7.648997 22 C 7.175667 9.430199 4.867730 3.509057 8.251542 23 C 7.107254 9.311225 5.075044 2.592278 8.082060 24 C 6.308712 8.458322 4.238823 3.509268 7.277867 25 C 5.492549 7.666703 2.858268 4.832168 6.595813 26 C 3.956526 4.229982 4.394268 11.252932 4.540607 27 C 4.285083 4.257636 5.156893 11.401961 4.591663 28 C 5.348999 4.780766 6.511810 12.710868 5.401278 29 C 6.049624 5.253062 7.185872 13.809296 6.093127 30 C 5.821922 5.226249 6.663021 13.695084 6.053935 31 C 4.845263 4.734381 5.331328 12.482712 5.328028 32 H 2.100639 2.150680 6.335911 9.550279 1.081672 33 H 3.230915 2.150446 6.104126 12.182900 3.146765 34 H 3.244096 4.993190 1.871396 8.084035 4.359056 35 H 5.084491 6.084802 3.317761 10.924846 6.118859 36 H 6.861127 8.893531 3.349020 7.722133 8.170941 37 H 6.824868 9.042643 4.066019 5.637493 8.040838 38 H 7.996021 10.236483 5.828108 3.490162 9.043066 39 H 6.581241 8.608239 4.881062 3.490926 7.422788 40 H 5.110967 7.163614 2.511485 5.648211 6.181737 41 H 4.071545 4.329648 4.902119 10.586248 4.387270 42 H 6.986711 5.958501 8.262183 14.807140 6.900444 43 H 6.627055 5.915871 7.425732 14.613902 6.837919 44 H 3.262783 3.967372 4.052493 10.891575 4.125059 45 H 2.527675 4.201175 2.745724 9.134521 3.762867 46 H 5.591405 6.853682 2.959013 9.579966 6.576259 47 H 6.617915 7.836974 3.472763 10.541401 7.685211 48 H 6.028815 6.809966 4.157434 11.270751 6.880024 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324816 1.554218 0.000000 14 C 4.741676 2.544877 1.562855 0.000000 15 C 5.811232 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732665 4.781257 3.914684 4.691804 18 C 6.620006 4.331807 4.226514 3.661933 4.345186 19 C 10.281998 8.883465 8.850534 8.888886 9.227827 20 C 7.321857 5.299508 5.225500 4.916065 5.463556 21 C 8.296081 6.323461 6.462049 6.129623 6.763635 22 C 9.167536 7.399497 7.522735 7.323845 7.871838 23 C 9.170494 7.597958 7.554992 7.514543 7.902720 24 C 8.299194 6.772821 6.532831 6.569519 6.830928 25 C 7.332769 5.582689 5.284210 5.209738 5.523339 26 C 3.187051 2.502833 1.520207 2.534758 3.001355 27 C 3.557965 3.558815 2.529397 3.631769 3.688098 28 C 4.185642 4.691619 3.804263 4.784179 4.697609 29 C 4.493841 5.048851 4.347037 5.135733 5.138075 30 C 4.199794 4.366736 3.844403 4.425716 4.666134 31 C 3.551193 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157494 6.596032 7.552773 33 H 1.080664 2.847509 3.526880 4.801231 5.821450 34 H 4.365945 2.663782 1.921354 2.471825 3.048570 35 H 4.862586 2.744967 2.170135 1.093037 2.158187 36 H 8.081206 5.685942 5.840074 4.953262 5.697628 37 H 8.535386 6.468696 6.753623 6.299212 7.052408 38 H 9.998898 8.254136 8.482637 8.257795 8.857622 39 H 8.556063 7.242476 6.880332 7.045018 7.164369 40 H 6.799390 5.117490 4.578748 4.582176 4.735838 41 H 3.864719 3.802704 2.723000 3.875160 3.838157 42 H 5.317820 6.094001 5.431359 6.189484 6.109394 43 H 4.862894 5.049457 4.694525 5.099561 5.379518 44 H 2.727589 1.090503 2.193516 2.810896 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188323 46 H 5.988895 4.210986 2.772475 2.166535 1.092402 47 H 6.772836 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500742 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797171 24 C 5.532206 4.942885 3.760031 2.451170 2.424745 25 C 4.148604 3.760442 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715528 10.201820 6.704984 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692783 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201986 7.933821 12.641437 9.044799 31 C 4.514053 6.830260 6.574603 11.406287 7.713077 32 H 6.759473 7.928174 7.032808 8.803438 7.107658 33 H 5.676759 7.563830 7.156549 11.194109 8.009237 34 H 2.412190 4.131127 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942282 37 H 4.824475 2.746875 2.727980 4.584390 2.163228 38 H 6.862352 5.077593 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767013 4.026898 2.681408 4.593269 2.153017 41 H 4.889136 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048593 9.603846 13.824027 10.567394 43 H 6.510146 8.765872 8.639110 13.541960 9.826087 44 H 3.358996 5.079774 4.953016 9.799768 6.063343 45 H 2.559328 3.872744 3.486411 8.044742 4.415804 46 H 2.756281 4.797671 4.168665 8.517686 5.050026 47 H 2.702897 4.532625 4.420900 9.432836 5.596719 48 H 3.435155 5.726816 5.396808 10.189070 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967888 8.999526 8.949004 7.849216 6.649386 27 C 8.626738 9.520292 9.268235 8.057031 6.988829 28 C 10.013035 10.904583 10.627078 9.395073 8.353980 29 C 10.780086 11.772774 11.621963 10.443726 9.319234 30 C 10.267460 11.363523 11.376711 10.291145 9.073512 31 C 8.911923 10.034646 10.110672 9.076482 7.823899 32 H 7.867488 8.299754 8.023394 7.273152 6.785164 33 H 9.013156 9.971214 10.031265 9.140896 8.092055 34 H 5.029533 5.920313 5.767780 4.661054 3.470601 35 H 6.797983 8.064119 8.383643 7.524492 6.151324 36 H 2.940052 4.261549 5.278873 5.290467 4.290567 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173965 8.951186 8.567421 7.305162 6.340690 42 H 11.858646 12.838868 12.658544 11.460491 10.359559 43 H 11.003389 12.152332 12.248317 11.207790 9.956584 44 H 7.008901 8.164282 8.484998 7.726832 6.498060 45 H 5.334532 6.432036 6.740162 6.042636 4.862029 46 H 6.414540 7.393459 7.255443 6.088994 4.861681 47 H 6.811015 7.960331 8.092215 7.109944 5.798126 48 H 7.817978 8.910326 8.888742 7.764263 6.488121 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506530 5.411246 6.186125 6.971245 7.045936 33 H 3.029890 3.510052 3.877440 3.859460 3.416729 34 H 3.192567 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009178 5.062403 4.102055 36 H 7.271800 8.289872 9.586883 10.019058 9.199672 37 H 8.272322 9.073227 10.446625 11.099609 10.462022 38 H 9.975144 10.539337 11.924622 12.764100 12.310556 39 H 8.075052 8.096461 9.378554 10.519676 10.509929 40 H 5.840164 6.067118 7.410100 8.421890 8.264986 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031274 45 H 3.453177 4.465032 5.683896 6.108658 5.413907 46 H 3.330015 3.685457 4.785992 5.491126 5.257613 47 H 4.009170 4.748933 5.679551 6.002379 5.433433 48 H 2.665080 3.207652 3.966909 4.283438 3.885787 31 32 33 34 35 31 C 0.000000 32 H 6.362678 0.000000 33 H 2.965657 4.162889 0.000000 34 H 4.428251 4.986974 4.937436 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829449 8.733379 8.487905 5.171036 5.219397 37 H 9.082579 8.327749 9.187022 5.558398 6.815495 38 H 10.966880 9.048690 10.807328 6.942565 8.936773 39 H 9.374143 7.326301 9.422409 4.961481 8.060638 40 H 7.073692 6.437709 7.516864 2.702928 5.604247 41 H 3.371253 5.057009 4.095713 3.176298 4.531471 42 H 3.392062 7.728171 4.621491 6.934235 6.071579 43 H 2.137780 7.850297 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683802 3.641946 2.564584 45 H 4.096523 4.613902 3.792833 2.552915 3.055818 46 H 4.260037 7.310675 6.159207 2.615241 3.063802 47 H 4.433247 8.530171 6.745740 3.861945 2.517265 48 H 3.079504 7.764836 5.621637 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726947 2.462488 0.000000 39 H 6.304238 4.963953 4.307959 0.000000 40 H 4.757394 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731758 9.991243 7.242784 5.377124 42 H 11.087191 12.184131 13.834680 11.494200 9.442586 43 H 9.715103 11.114758 13.068668 11.478339 9.188125 44 H 5.965654 7.011468 8.965217 8.253503 6.074774 45 H 4.771477 5.428495 7.244066 6.627509 4.575439 46 H 5.813914 6.860717 8.424548 6.308429 3.967545 47 H 5.432660 7.011770 8.900368 7.515206 5.116873 48 H 6.732061 8.111575 9.907311 8.017846 5.634451 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539568 7.164288 6.067819 1.773145 0.000000 46 H 3.523815 6.455023 6.092633 4.758718 4.400694 47 H 4.916959 6.925606 6.014276 4.911068 4.845063 48 H 3.563137 5.188303 4.585998 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574167793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030094839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 459. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3619 723. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000237 -0.000002995 -0.000001915 2 9 -0.000000527 -0.000001596 -0.000000911 3 9 0.000002071 0.000002614 0.000001314 4 8 0.000000600 0.000000721 0.000000453 5 7 -0.000001902 0.000000612 0.000000839 6 7 -0.000002421 0.000001541 0.000001315 7 7 -0.000002831 0.000002276 0.000001891 8 7 0.000000460 -0.000000880 -0.000000626 9 7 0.000000187 0.000001979 0.000001296 10 6 -0.000002706 0.000002185 0.000001898 11 6 -0.000002424 0.000001080 0.000001082 12 6 -0.000001397 -0.000000258 0.000000062 13 6 0.000000088 -0.000000207 -0.000000116 14 6 0.000000765 -0.000001287 -0.000000974 15 6 0.000002298 -0.000001208 -0.000001188 16 6 0.000000410 -0.000001596 -0.000001058 17 6 -0.000000325 -0.000002572 -0.000001498 18 6 0.000000037 -0.000001369 -0.000000961 19 6 -0.000000047 0.000001504 0.000000754 20 6 0.000000027 -0.000000666 -0.000000468 21 6 -0.000000672 -0.000001073 -0.000000465 22 6 -0.000000680 -0.000000357 -0.000000115 23 6 0.000000193 0.000000675 0.000000453 24 6 0.000000811 0.000001109 0.000000632 25 6 0.000000794 0.000000427 0.000000135 26 6 0.000000513 0.000000161 -0.000000016 27 6 0.000001092 0.000001258 0.000000643 28 6 0.000001571 0.000001544 0.000000665 29 6 0.000001086 0.000000844 0.000000359 30 6 0.000000393 -0.000000223 -0.000000205 31 6 0.000000241 -0.000000593 -0.000000392 32 1 -0.000002997 0.000003062 0.000002484 33 1 -0.000002292 0.000000676 0.000000827 34 1 0.000000522 0.000000515 0.000000109 35 1 0.000000371 -0.000002001 -0.000001323 36 1 -0.000000734 -0.000003132 -0.000001867 37 1 -0.000001303 -0.000001878 -0.000000962 38 1 -0.000001240 -0.000000659 -0.000000216 39 1 0.000001375 0.000001965 0.000000985 40 1 0.000001339 0.000000716 0.000000231 41 1 0.000001459 0.000001835 0.000000905 42 1 0.000001369 0.000001121 0.000000455 43 1 0.000000159 -0.000000835 -0.000000564 44 1 -0.000001821 -0.000001035 -0.000000295 45 1 -0.000001710 -0.000000654 -0.000000134 46 1 0.000002706 -0.000000436 -0.000000750 47 1 0.000002733 -0.000001928 -0.000001704 48 1 0.000002595 -0.000000977 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000029 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 8.64D-12 DEPred=-4.79D-12 R=-1.81D+00 Trust test=-1.81D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.40519078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 -0.00000 1.85039 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A5 2.25100 0.00000 0.00000 0.00000 0.00000 2.25100 A6 1.78644 0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78449 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 0.00000 0.00000 -0.00000 -0.00000 2.01065 A10 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A11 2.15105 0.00000 0.00000 0.00000 0.00000 2.15105 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.86648 0.00000 0.00000 -0.00000 -0.00000 1.86648 A18 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A19 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A20 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A21 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A24 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A25 1.90221 -0.00000 0.00000 0.00000 0.00000 1.90221 A26 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A27 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A28 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A31 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A32 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A33 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A34 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A37 1.89454 0.00000 0.00000 0.00000 0.00000 1.89455 A38 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A39 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A40 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 A41 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20894 -0.00000 0.00000 -0.00000 -0.00000 2.20894 A48 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A51 2.10696 -0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A53 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A59 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A60 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.13670 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A68 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A69 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A70 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A75 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A76 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A77 2.11948 0.00000 0.00000 -0.00000 -0.00000 2.11948 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.11928 0.00000 0.00000 -0.00000 -0.00000 2.11928 A80 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A81 2.08324 -0.00000 0.00000 -0.00000 -0.00000 2.08324 A82 2.05438 -0.00000 0.00000 0.00000 0.00000 2.05438 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D2 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D3 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D4 -3.10987 0.00000 0.00000 -0.00000 -0.00000 -3.10987 D5 1.28448 0.00000 0.00000 -0.00000 -0.00000 1.28448 D6 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82583 D7 -2.93305 0.00000 0.00000 0.00000 0.00000 -2.93305 D8 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D9 3.06142 -0.00000 0.00000 0.00000 0.00000 3.06142 D10 -0.01001 -0.00000 0.00000 -0.00000 -0.00000 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0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.674785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.984556 6.706574 2 9 0 -2.013902 10.796828 2.824172 3 9 0 2.464210 9.475790 0.054675 4 8 0 1.049262 8.394193 4.507852 5 7 0 1.082887 11.160497 5.095212 6 7 0 2.109124 10.876169 5.923586 7 7 0 2.699903 12.491239 4.453088 8 7 0 -0.529462 7.361486 6.476718 9 7 0 3.814896 4.263606 11.912354 10 6 0 3.051024 11.701017 5.500406 11 6 0 1.453073 12.115826 4.224252 12 6 0 -0.144419 10.404217 5.144751 13 6 0 -0.083993 9.167702 4.205084 14 6 0 -1.387622 8.322164 4.372803 15 6 0 -1.376700 7.099896 3.447590 16 6 0 -1.519712 7.874382 5.800286 17 6 0 -2.201392 7.296831 8.062143 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015962 4.735902 11.210895 20 6 0 0.111701 6.450424 8.664227 21 6 0 -0.089886 6.417054 10.052481 22 6 0 0.857214 5.852472 10.892011 23 6 0 2.034410 5.315567 10.349295 24 6 0 2.251701 5.350594 8.964500 25 6 0 1.295016 5.914486 8.134174 26 6 0 0.063128 9.644428 2.769077 27 6 0 1.203937 9.323243 2.033703 28 6 0 1.350977 9.800099 0.739055 29 6 0 0.394708 10.599310 0.128556 30 6 0 -0.748833 10.926075 0.851646 31 6 0 -0.893631 10.448153 2.145099 32 1 0 4.024543 11.737363 5.970464 33 1 0 0.791195 12.502600 3.462571 34 1 0 0.849606 7.941605 5.352550 35 1 0 -2.242406 8.956951 4.125579 36 1 0 -2.739530 7.104577 8.979823 37 1 0 -0.985661 6.851648 10.484769 38 1 0 0.697434 5.832003 11.965094 39 1 0 3.163593 4.934113 8.548903 40 1 0 1.454387 5.936726 7.061482 41 1 0 1.972789 8.705779 2.481423 42 1 0 0.543985 10.955174 -0.885128 43 1 0 -1.529221 11.547653 0.425439 44 1 0 -0.975080 11.057002 4.874435 45 1 0 -0.276063 10.079116 6.177952 46 1 0 -0.498537 6.482911 3.651311 47 1 0 -2.273883 6.495027 3.601593 48 1 0 -1.346517 7.412874 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893387 0.000000 3 F 8.733769 5.428512 0.000000 4 O 4.621835 4.241510 4.796115 0.000000 5 N 5.414369 3.857458 5.491203 2.828172 0.000000 6 N 5.918658 5.158683 6.044110 3.047592 1.349151 7 N 7.604255 5.267291 5.338026 4.417397 2.190420 8 N 2.553787 5.229362 7.394253 2.726772 4.352092 9 N 9.344814 12.619545 13.022893 8.918358 10.074938 10 C 7.199028 5.799419 5.912019 3.990902 2.080843 11 C 6.558818 3.964832 5.037615 3.754204 1.344717 12 C 4.052415 3.005694 5.794462 2.422955 1.442461 13 C 4.016652 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985708 5.900313 2.441686 3.831634 15 C 3.744829 3.802892 5.648835 2.946974 5.025207 16 C 1.735255 4.200259 7.172739 2.922365 4.250788 17 C 1.714922 6.302497 9.520254 4.940034 5.875123 18 C 2.541727 6.310524 8.754308 4.025745 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078203 20 C 3.979944 7.583908 9.423987 4.683237 5.988811 21 C 4.700435 8.667913 10.762686 5.995803 6.960615 22 C 6.075046 9.888377 11.539442 6.874206 7.863137 23 C 6.759568 10.151874 11.111768 6.676145 7.916690 24 C 6.290302 9.249890 9.820762 5.529110 7.077604 25 C 4.973005 7.936140 8.906638 4.399949 6.066375 26 C 5.254861 2.375945 3.627894 2.357729 2.957918 27 C 6.423560 3.626400 2.351194 2.647352 3.572533 28 C 7.602523 4.082106 1.346418 4.033787 4.571505 29 C 7.848566 3.620325 2.355970 4.946637 5.045413 30 C 6.926739 2.346904 3.614158 4.797022 4.627959 31 C 5.594081 1.355625 4.073139 3.684588 3.621771 32 H 7.994049 6.873614 6.522722 4.708324 3.122847 33 H 6.728631 3.344515 4.855339 4.247142 2.133505 34 H 4.076664 4.769137 5.747012 0.978883 3.237577 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214658 10.599991 6.001381 6.793493 37 H 4.426876 8.677931 11.294892 6.499530 7.203637 38 H 6.776609 10.749757 12.580014 7.892974 8.702682 39 H 7.115645 9.692804 9.657530 5.724740 7.417896 40 H 4.911216 7.321504 7.914547 3.567113 5.593926 41 H 6.561618 4.514828 2.592975 2.248645 3.694518 42 H 8.887387 4.508521 2.599822 5.991507 6.008081 43 H 7.368715 2.559799 4.514153 5.767061 5.364679 44 H 4.108320 2.313097 6.128542 3.364951 2.072362 45 H 3.472944 3.844872 6.735549 2.717478 2.046571 46 H 4.221827 4.646544 5.538139 2.604293 5.144469 47 H 3.518546 4.379209 6.626847 3.933374 5.938469 48 H 4.646104 3.475038 4.927577 3.338099 5.216049 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429569 6.390480 0.000000 9 N 9.083005 11.161442 7.616853 0.000000 10 C 1.321603 1.358164 5.710044 9.849450 0.000000 11 C 2.203381 1.322076 5.622081 11.240217 2.086644 12 C 2.430592 3.595027 3.343741 9.959103 3.466848 13 C 3.268313 4.342519 2.936184 9.932447 4.233660 14 C 4.599467 5.839134 2.466940 10.019127 5.691196 15 C 5.704539 6.833469 3.156241 10.327121 6.707393 16 C 4.711091 6.398082 1.304306 8.879927 5.968643 17 C 5.997135 8.001864 2.305017 7.760174 7.317597 18 C 5.207978 7.321510 1.376173 6.856096 6.512290 19 C 8.153580 10.291409 6.471179 1.163359 9.006873 20 C 5.575664 7.805378 2.454857 5.389448 6.798391 21 C 6.462749 8.719625 3.724415 4.831541 7.648986 22 C 7.175657 9.430188 4.867731 3.509057 8.251527 23 C 7.107234 9.311198 5.075045 2.592278 8.082030 24 C 6.308681 8.458282 4.238822 3.509268 7.277825 25 C 5.492519 7.666666 2.858267 4.832168 6.595775 26 C 3.956541 4.229989 4.394267 11.252934 4.540621 27 C 4.285105 4.257644 5.156892 11.401963 4.591684 28 C 5.349026 4.780782 6.511809 12.710871 5.401306 29 C 6.049648 5.253084 7.185871 13.809298 6.093155 30 C 5.821940 5.226270 6.663021 13.695085 6.053959 31 C 4.845276 4.734395 5.331327 12.482713 5.328045 32 H 2.100639 2.150681 6.335894 9.550238 1.081672 33 H 3.230915 2.150446 6.104119 12.182882 3.146765 34 H 3.244092 4.993175 1.871395 8.084037 4.359046 35 H 5.084490 6.084807 3.317761 10.924846 6.118861 36 H 6.861117 8.893530 3.349020 7.722134 8.170932 37 H 6.824870 9.042651 4.066021 5.637492 8.040839 38 H 7.996017 10.236480 5.828110 3.490161 9.043058 39 H 6.581203 8.608186 4.881061 3.490927 7.422736 40 H 5.110928 7.163565 2.511483 5.648211 6.181688 41 H 4.071568 4.329649 4.902118 10.586251 4.387289 42 H 6.986736 5.958525 8.262182 14.807142 6.900475 43 H 6.627071 5.915894 7.425731 14.613902 6.837942 44 H 3.262780 3.967375 4.052496 10.891575 4.125059 45 H 2.527669 4.201174 2.745721 9.134520 3.762863 46 H 5.591408 6.853675 2.959016 9.579971 6.576258 47 H 6.617916 7.836973 3.472765 10.541405 7.685211 48 H 6.028823 6.809968 4.157436 11.270756 6.880030 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324811 1.554218 0.000000 14 C 4.741675 2.544878 1.562854 0.000000 15 C 5.811228 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953172 2.505721 1.501887 2.481021 17 C 7.162906 4.732670 4.781259 3.914684 4.691801 18 C 6.620001 4.331809 4.226515 3.661933 4.345186 19 C 10.281978 8.883463 8.850535 8.888888 9.227830 20 C 7.321846 5.299509 5.225500 4.916065 5.463557 21 C 8.296083 6.323470 6.462055 6.129625 6.763635 22 C 9.167533 7.399504 7.522740 7.323847 7.871839 23 C 9.170476 7.597956 7.554992 7.514545 7.902723 24 C 8.299164 6.772812 6.532827 6.569519 6.830933 25 C 7.332740 5.582679 5.284205 5.209738 5.523344 26 C 3.187050 2.502835 1.520207 2.534757 3.001354 27 C 3.557961 3.558818 2.529397 3.631766 3.688094 28 C 4.185644 4.691622 3.804264 4.784176 4.697604 29 C 4.493849 5.048854 4.347037 5.135730 5.138071 30 C 4.199806 4.366738 3.844403 4.425715 4.666132 31 C 3.551201 3.092113 2.557070 3.118738 3.625005 32 H 3.131285 4.454135 5.157498 6.596031 7.552776 33 H 1.080664 2.847510 3.526871 4.801230 5.821444 34 H 4.365930 2.663780 1.921353 2.471824 3.048571 35 H 4.862591 2.744967 2.170135 1.093037 2.158187 36 H 8.081212 5.685948 5.840076 4.953261 5.697625 37 H 8.535401 6.468712 6.753633 6.299215 7.052406 38 H 9.998902 8.254146 8.482645 8.257798 8.857621 39 H 8.556021 7.242461 6.880325 7.045017 7.164376 40 H 6.799350 5.117472 4.578737 4.582175 4.735846 41 H 3.864709 3.802707 2.723001 3.875157 3.838152 42 H 5.317830 6.094004 5.431359 6.189482 6.109389 43 H 4.862909 5.049458 4.694525 5.099560 5.379517 44 H 2.727595 1.090503 2.193517 2.810901 4.225621 45 H 3.309840 1.091112 2.181690 2.753363 4.188321 46 H 5.988887 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768957 4.233566 2.815893 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716924 3.032146 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451169 2.424745 25 C 4.148604 3.760443 2.481923 3.717113 1.403004 26 C 3.850542 6.217379 5.715528 10.201821 6.704984 27 C 4.868738 7.214201 6.515733 10.418636 7.308209 28 C 6.129054 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977076 8.523888 12.808933 9.494789 30 C 5.864821 8.201987 7.933821 12.641438 9.044799 31 C 4.514053 6.830262 6.574604 11.406287 7.713077 32 H 6.759463 7.928159 7.032788 8.803398 7.107631 33 H 5.676760 7.563839 7.156548 11.194092 8.009230 34 H 2.412189 4.131127 3.107944 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746872 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882384 4.631246 2.673440 3.409772 40 H 3.767013 4.026900 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646337 6.839396 42 H 7.644925 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765874 8.639110 13.541961 9.826088 44 H 3.359002 5.079784 4.953022 9.799768 6.063347 45 H 2.559325 3.872747 3.486412 8.044742 4.415804 46 H 2.756281 4.797668 4.168665 8.517691 5.050028 47 H 2.702896 4.532620 4.420899 9.432839 5.596719 48 H 3.435155 5.726814 5.396809 10.189074 6.502668 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793059 2.410844 1.386601 0.000000 26 C 7.967894 8.999531 8.949005 7.849212 6.649382 27 C 8.626744 9.520298 9.268237 8.057027 6.988824 28 C 10.013041 10.904590 10.627080 9.395070 8.353975 29 C 10.780092 11.772780 11.621965 10.443723 9.319230 30 C 10.267466 11.363527 11.376712 10.291141 9.073508 31 C 8.911928 10.034651 10.110673 9.076478 7.823895 32 H 7.867470 8.299731 8.023357 7.273104 6.785120 33 H 9.013162 9.971215 10.031251 9.140869 8.092030 34 H 5.029539 5.920318 5.767781 4.661051 3.470596 35 H 6.797985 8.064120 8.383643 7.524491 6.151323 36 H 2.940050 4.261548 5.278874 5.290470 4.290570 37 H 1.085430 2.135506 3.390977 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413365 3.878125 39 H 3.878787 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173972 8.951193 8.567423 7.305159 6.340685 42 H 11.858652 12.838873 12.658546 11.460487 10.359555 43 H 11.003394 12.152337 12.248318 11.207786 9.956580 44 H 7.008913 8.164291 8.484999 7.726826 6.498054 45 H 5.334542 6.432043 6.740162 6.042628 4.862019 46 H 6.414540 7.393460 7.255447 6.089001 4.861687 47 H 6.811012 7.960329 8.092218 7.109952 5.798134 48 H 7.817979 8.910327 8.888745 7.764268 6.488126 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506547 5.411273 6.186160 6.971280 7.045963 33 H 3.029878 3.510032 3.877423 3.859452 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009176 5.062401 4.102054 36 H 7.271801 8.289872 9.586884 10.019058 9.199672 37 H 8.272332 9.073237 10.446635 11.099619 10.462031 38 H 9.975151 10.539346 11.924632 12.764109 12.310563 39 H 8.075045 8.096453 9.378546 10.519669 10.509922 40 H 5.840154 6.067107 7.410090 8.421881 8.264977 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739666 3.977913 4.908331 4.960762 4.031272 45 H 3.453177 4.465035 5.683899 6.108660 5.413907 46 H 3.330014 3.685452 4.785987 5.491123 5.257611 47 H 4.009169 4.748929 5.679546 6.002375 5.433431 48 H 2.665079 3.207647 3.966904 4.283433 3.885785 31 32 33 34 35 31 C 0.000000 32 H 6.362697 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986965 4.937419 0.000000 35 H 2.822265 7.099925 4.713167 3.478063 0.000000 36 H 7.829450 8.733363 8.487917 5.171037 5.219397 37 H 9.082589 8.327743 9.187042 5.558407 6.815498 38 H 10.966887 9.048675 10.807337 6.942572 8.936775 39 H 9.374136 7.326241 9.422369 4.961474 8.060636 40 H 7.073683 6.437656 7.516827 2.702915 5.604246 41 H 3.371253 5.057035 4.095689 3.176298 4.531469 42 H 3.392062 7.728210 4.621485 6.934235 6.071577 43 H 2.137780 7.850324 3.939597 6.552772 4.572899 44 H 2.797607 5.163371 2.683811 3.641946 2.564589 45 H 4.096521 4.613897 3.792836 2.552914 3.055814 46 H 4.260037 7.310676 6.159195 2.615242 3.063802 47 H 4.433247 8.530171 6.745737 3.861946 2.517265 48 H 3.079504 7.764845 5.621630 3.716992 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726944 2.462487 0.000000 39 H 6.304242 4.963953 4.307959 0.000000 40 H 4.757399 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731768 9.991252 7.242775 5.377112 42 H 11.087191 12.184141 13.834688 11.494193 9.442577 43 H 9.715104 11.114767 13.068675 11.478332 9.188117 44 H 5.965665 7.011488 8.965230 8.253491 6.074761 45 H 4.771481 5.428513 7.244078 6.627496 4.575421 46 H 5.813910 6.860715 8.424548 6.308438 3.967556 47 H 5.432654 7.011762 8.900363 7.515217 5.116887 48 H 6.732058 8.111574 9.907312 8.017852 5.634458 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957389 4.510141 0.000000 45 H 4.539572 7.164290 6.067818 1.773145 0.000000 46 H 3.523809 6.455018 6.092632 4.758722 4.400693 47 H 4.916954 6.925602 6.014275 4.911072 4.845060 48 H 3.563132 5.188298 4.585997 4.420077 4.745785 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573703170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029630451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000010 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 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 -0.000000208 -0.000003028 -0.000001848 2 9 -0.000000491 -0.000001617 -0.000000955 3 9 0.000002154 0.000002612 0.000001268 4 8 0.000000635 0.000000773 0.000000286 5 7 -0.000002156 0.000000675 0.000000854 6 7 -0.000002171 0.000001368 0.000001208 7 7 -0.000002707 0.000002060 0.000001899 8 7 0.000000385 -0.000000881 -0.000000658 9 7 0.000000082 0.000002026 0.000001198 10 6 -0.000002729 0.000002455 0.000001938 11 6 -0.000002411 0.000001159 0.000001212 12 6 -0.000001438 -0.000000431 -0.000000017 13 6 0.000000177 -0.000000124 -0.000000154 14 6 0.000000746 -0.000001322 -0.000000942 15 6 0.000002299 -0.000001102 -0.000001083 16 6 0.000000377 -0.000001679 -0.000001116 17 6 -0.000000412 -0.000002512 -0.000001586 18 6 0.000000026 -0.000001386 -0.000000849 19 6 0.000000305 0.000001330 0.000001050 20 6 0.000000037 -0.000000669 -0.000000378 21 6 -0.000000727 -0.000000997 -0.000000621 22 6 -0.000000673 -0.000000351 -0.000000104 23 6 -0.000000010 0.000000757 0.000000430 24 6 0.000000796 0.000001112 0.000000468 25 6 0.000000749 0.000000413 0.000000112 26 6 0.000000486 0.000000176 0.000000052 27 6 0.000001233 0.000001241 0.000000550 28 6 0.000001380 0.000001574 0.000000815 29 6 0.000001134 0.000000850 0.000000316 30 6 0.000000491 -0.000000252 -0.000000242 31 6 0.000000086 -0.000000523 -0.000000363 32 1 -0.000003022 0.000003058 0.000002450 33 1 -0.000002336 0.000000712 0.000000819 34 1 0.000000589 0.000000394 0.000000270 35 1 0.000000333 -0.000001985 -0.000001334 36 1 -0.000000657 -0.000003138 -0.000001871 37 1 -0.000001277 -0.000001852 -0.000000963 38 1 -0.000001211 -0.000000647 -0.000000180 39 1 0.000001390 0.000001920 0.000001004 40 1 0.000001322 0.000000708 0.000000218 41 1 0.000001453 0.000001834 0.000000916 42 1 0.000001356 0.000001119 0.000000487 43 1 0.000000141 -0.000000841 -0.000000556 44 1 -0.000001849 -0.000001023 -0.000000369 45 1 -0.000001712 -0.000000592 -0.000000076 46 1 0.000002715 -0.000000443 -0.000000756 47 1 0.000002724 -0.000001956 -0.000001718 48 1 0.000002599 -0.000000975 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000035 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 3.46D-11 DEPred=-4.67D-12 R=-7.39D+00 Trust test=-7.39D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.56955874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.46478 -0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.930472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995384 7.984562 6.706577 2 9 0 -2.013902 10.796819 2.824169 3 9 0 2.464228 9.475805 0.054689 4 8 0 1.049264 8.394189 4.507855 5 7 0 1.082880 11.160502 5.095208 6 7 0 2.109131 10.876171 5.923563 7 7 0 2.699877 12.491262 4.453076 8 7 0 -0.529463 7.361479 6.476717 9 7 0 3.814891 4.263592 11.912351 10 6 0 3.051019 11.701031 5.500379 11 6 0 1.453046 12.115844 4.224254 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205086 14 6 0 -1.387620 8.322159 4.372804 15 6 0 -1.376695 7.099891 3.447590 16 6 0 -1.519712 7.874378 5.800287 17 6 0 -2.201390 7.296838 8.062146 18 6 0 -0.888186 7.035688 7.764751 19 6 0 3.015957 4.735890 11.210894 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417073 10.052485 22 6 0 0.857223 5.852489 10.892014 23 6 0 2.034406 5.315558 10.349295 24 6 0 2.251685 5.350563 8.964497 25 6 0 1.295002 5.914458 8.134172 26 6 0 0.063132 9.644426 2.769080 27 6 0 1.203946 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394720 10.599316 0.128563 30 6 0 -0.748826 10.926074 0.851649 31 6 0 -0.893628 10.448149 2.145100 32 1 0 4.024544 11.737378 5.970423 33 1 0 0.791155 12.502623 3.462587 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242405 8.956945 4.125577 36 1 0 -2.739526 7.104588 8.979828 37 1 0 -0.985640 6.851689 10.484774 38 1 0 0.697453 5.832038 11.965098 39 1 0 3.163568 4.934061 8.548898 40 1 0 1.454363 5.936681 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955183 -0.885119 43 1 0 -1.529215 11.547650 0.425440 44 1 0 -0.975087 11.056992 4.874438 45 1 0 -0.276059 10.079113 6.177955 46 1 0 -0.498532 6.482907 3.651313 47 1 0 -2.273878 6.495021 3.601591 48 1 0 -1.346509 7.412869 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414364 3.857453 5.491190 2.828179 0.000000 6 N 5.918664 5.158676 6.044072 3.047585 1.349151 7 N 7.604250 5.267275 5.338007 4.417412 2.190420 8 N 2.553787 5.229362 7.394255 2.726772 4.352102 9 N 9.344814 12.619546 13.022888 8.918357 10.074954 10 C 7.199031 5.799407 5.911979 3.990906 2.080843 11 C 6.558807 3.964820 5.037616 3.754222 1.344717 12 C 4.052407 3.005696 5.794457 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744835 3.802889 5.648844 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025743 5.293926 19 C 8.184067 11.505281 12.133924 7.885541 9.078218 20 C 3.979944 7.583907 9.423986 4.683236 5.988819 21 C 4.700435 8.667906 10.762676 5.995794 6.960608 22 C 6.075047 9.888371 11.539432 6.874198 7.863134 23 C 6.759568 10.151873 11.111765 6.676143 7.916704 24 C 6.290301 9.249896 9.820768 5.529117 7.077634 25 C 4.973003 7.936146 8.906645 4.399957 6.066405 26 C 5.254859 2.375945 3.627894 2.357729 2.957912 27 C 6.423560 3.626400 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848567 3.620325 2.355970 4.946636 5.045399 30 C 6.926738 2.346904 3.614158 4.797021 4.627947 31 C 5.594078 1.355625 4.073139 3.684588 3.621763 32 H 7.994057 6.873601 6.522669 4.708323 3.122848 33 H 6.728612 3.344501 4.855366 4.247168 2.133505 34 H 4.076664 4.769139 5.747011 0.978883 3.237587 35 H 2.859032 2.265174 6.244497 3.361237 4.105285 36 H 2.451018 7.214655 10.599992 6.001378 6.793489 37 H 4.426877 8.677917 11.294877 6.499515 7.203615 38 H 6.776610 10.749748 12.579999 7.892963 8.702670 39 H 7.115643 9.692814 9.657542 5.724753 7.417938 40 H 4.911213 7.321516 7.914564 3.567133 5.593972 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008066 43 H 7.368713 2.559799 4.514153 5.767060 5.364667 44 H 4.108304 2.313100 6.128541 3.364951 2.072361 45 H 3.472940 3.844877 6.735543 2.717477 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518556 4.379205 6.626857 3.933374 5.938470 48 H 4.646110 3.475035 4.927587 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429584 6.390496 0.000000 9 N 9.083028 11.161479 7.616852 0.000000 10 C 1.321603 1.358164 5.710062 9.849487 0.000000 11 C 2.203381 1.322076 5.622092 11.240241 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233656 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704534 6.833471 3.156238 10.327116 6.707390 16 C 4.711099 6.398088 1.304306 8.879927 5.968652 17 C 5.997145 8.001866 2.305017 7.760174 7.317607 18 C 5.207993 7.321522 1.376173 6.856095 6.512308 19 C 8.153604 10.291444 6.471179 1.163359 9.006909 20 C 5.575683 7.805398 2.454857 5.389448 6.798415 21 C 6.462753 8.719626 3.724413 4.831542 7.648993 22 C 7.175664 9.430197 4.867730 3.509058 8.251540 23 C 7.107257 9.311229 5.075044 2.592278 8.082064 24 C 6.308720 8.458333 4.238823 3.509268 7.277878 25 C 5.492558 7.666714 2.858268 4.832168 6.595824 26 C 3.956522 4.229981 4.394268 11.252932 4.540604 27 C 4.285076 4.257634 5.156894 11.401960 4.591657 28 C 5.348992 4.780762 6.511810 12.710867 5.401271 29 C 6.049618 5.253058 7.185872 13.809295 6.093120 30 C 5.821917 5.226245 6.663021 13.695084 6.053930 31 C 4.845260 4.734379 5.331328 12.482712 5.328025 32 H 2.100639 2.150680 6.335914 9.550286 1.081672 33 H 3.230915 2.150446 6.104127 12.182903 3.146765 34 H 3.244096 4.993194 1.871397 8.084034 4.359058 35 H 5.084490 6.084801 3.317761 10.924845 6.118858 36 H 6.861127 8.893529 3.349020 7.722133 8.170941 37 H 6.824859 9.042633 4.066018 5.637493 8.040829 38 H 7.996015 10.236477 5.828107 3.490162 9.043061 39 H 6.581253 8.608256 4.881062 3.490926 7.422804 40 H 5.110981 7.163631 2.511486 5.648211 6.181753 41 H 4.071537 4.329648 4.902120 10.586247 4.387265 42 H 6.986704 5.958496 8.262183 14.807139 6.900436 43 H 6.627051 5.915866 7.425731 14.613901 6.837915 44 H 3.262783 3.967371 4.052493 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591403 6.853684 2.959012 9.579965 6.576259 47 H 6.617914 7.836975 3.472763 10.541400 7.685211 48 H 6.028813 6.809966 4.157434 11.270750 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413983 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732662 4.781256 3.914684 4.691805 18 C 6.620006 4.331806 4.226513 3.661932 4.345186 19 C 10.282001 8.883465 8.850534 8.888886 9.227826 20 C 7.321858 5.299507 5.225499 4.916064 5.463556 21 C 8.296076 6.323456 6.462046 6.129622 6.763636 22 C 9.167532 7.399493 7.522732 7.323844 7.871838 23 C 9.170496 7.597957 7.554991 7.514543 7.902719 24 C 8.299203 6.772825 6.532833 6.569519 6.830926 25 C 7.332777 5.582693 5.284213 5.209738 5.523338 26 C 3.187052 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631770 3.688100 28 C 4.185642 4.691618 3.804263 4.784180 4.697611 29 C 4.493840 5.048851 4.347037 5.135733 5.138076 30 C 4.199793 4.366736 3.844403 4.425716 4.666134 31 C 3.551192 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157492 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821453 34 H 4.365949 2.663783 1.921354 2.471826 3.048570 35 H 4.862586 2.744967 2.170136 1.093037 2.158187 36 H 8.081203 5.685939 5.840073 4.953262 5.697630 37 H 8.535375 6.468687 6.753617 6.299210 7.052410 38 H 9.998890 8.254129 8.482633 8.257794 8.857622 39 H 8.556076 7.242483 6.880336 7.045018 7.164366 40 H 6.799405 5.117498 4.578753 4.582177 4.735835 41 H 3.864721 3.802702 2.723000 3.875161 3.838159 42 H 5.317819 6.094001 5.431359 6.189485 6.109396 43 H 4.862892 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810896 4.225617 45 H 3.309838 1.091113 2.181691 2.753366 4.188324 46 H 5.988898 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424120 23 C 6.314490 5.205621 4.263832 1.428920 2.797170 24 C 5.532206 4.942884 3.760031 2.451170 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217377 5.715527 10.201819 6.704983 27 C 4.868740 7.214200 6.515733 10.418633 7.308208 28 C 6.129056 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977076 8.523887 12.808930 9.494788 30 C 5.864822 8.201986 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406286 7.713076 32 H 6.759474 7.928175 7.032811 8.803444 7.107662 33 H 5.676759 7.563826 7.156548 11.194112 8.009237 34 H 2.412190 4.131127 3.107943 7.020670 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746876 2.727980 4.584391 2.163228 38 H 6.862351 5.077594 4.648219 2.673169 3.408995 39 H 6.175227 5.882382 4.631246 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593270 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510146 8.765872 8.639109 13.541960 9.826087 44 H 3.358995 5.079770 4.953014 9.799767 6.063342 45 H 2.559328 3.872742 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517685 5.050025 47 H 2.702897 4.532628 4.420901 9.432835 5.596719 48 H 3.435155 5.726818 5.396809 10.189069 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520289 9.268235 8.057033 6.988831 28 C 10.013032 10.904580 10.627077 9.395075 8.353982 29 C 10.780083 11.772771 11.621963 10.443728 9.319236 30 C 10.267457 11.363520 11.376711 10.291147 9.073514 31 C 8.911920 10.034643 10.110672 9.076484 7.823901 32 H 7.867485 8.299753 8.023400 7.273165 6.785176 33 H 9.013150 9.971210 10.031267 9.140904 8.092063 34 H 5.029530 5.920310 5.767779 4.661056 3.470603 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173962 8.951184 8.567421 7.305164 6.340692 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152329 12.248316 11.207792 9.956585 44 H 7.008895 8.164278 8.484997 7.726835 6.498063 45 H 5.334526 6.432031 6.740161 6.042640 4.862033 46 H 6.414540 7.393459 7.255442 6.088992 4.861678 47 H 6.811018 7.960333 8.092215 7.109941 5.798124 48 H 7.817979 8.910326 8.888741 7.764261 6.488120 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506526 5.411238 6.186115 6.971236 7.045929 33 H 3.029894 3.510059 3.877446 3.859463 3.416730 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048138 5.009179 5.062404 4.102055 36 H 7.271799 8.289872 9.586883 10.019057 9.199671 37 H 8.272317 9.073222 10.446620 11.099604 10.462017 38 H 9.975139 10.539333 11.924618 12.764096 12.310551 39 H 8.075056 8.096465 9.378558 10.519680 10.509933 40 H 5.840169 6.067123 7.410105 8.421895 8.264990 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977912 4.908330 4.960763 4.031274 45 H 3.453177 4.465032 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785994 5.491128 5.257614 47 H 4.009170 4.748935 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966912 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362674 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428251 4.986975 4.937440 0.000000 35 H 2.822265 7.099924 4.713160 3.478065 0.000000 36 H 7.829448 8.733379 8.487899 5.171035 5.219397 37 H 9.082574 8.327741 9.187010 5.558394 6.815493 38 H 10.966876 9.048686 10.807320 6.942562 8.936772 39 H 9.374147 7.326319 9.422422 4.961484 8.060639 40 H 7.073696 6.437727 7.516878 2.702935 5.604248 41 H 3.371253 5.057001 4.095720 3.176297 4.531472 42 H 3.392062 7.728161 4.621494 6.934235 6.071580 43 H 2.137780 7.850291 3.939588 6.552773 4.572899 44 H 2.797608 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792831 2.552915 3.055819 46 H 4.260038 7.310674 6.159212 2.615240 3.063802 47 H 4.433247 8.530170 6.745742 3.861945 2.517265 48 H 3.079505 7.764833 5.621641 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991238 7.242788 5.377131 42 H 11.087191 12.184126 13.834675 11.494204 9.442591 43 H 9.715102 11.114752 13.068664 11.478342 9.188129 44 H 5.965650 7.011459 8.965210 8.253509 6.074781 45 H 4.771474 5.428486 7.244059 6.627515 4.575447 46 H 5.813915 6.860718 8.424549 6.308426 3.967541 47 H 5.432663 7.011774 8.900371 7.515202 5.116868 48 H 6.732063 8.111576 9.907312 8.017844 5.634449 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465946 5.957389 4.510143 0.000000 45 H 4.539567 7.164287 6.067819 1.773145 0.000000 46 H 3.523817 6.455025 6.092634 4.758718 4.400694 47 H 4.916961 6.925608 6.014276 4.911067 4.845064 48 H 3.563139 5.188305 4.585999 4.420074 4.745787 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574990941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030917918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000015 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2588 2469. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000211 -0.000003001 -0.000001896 2 9 -0.000000557 -0.000001585 -0.000000894 3 9 0.000002044 0.000002618 0.000001336 4 8 0.000000618 0.000000708 0.000000482 5 7 -0.000001906 0.000000623 0.000000812 6 7 -0.000002407 0.000001504 0.000001428 7 7 -0.000002910 0.000002230 0.000001978 8 7 0.000000540 -0.000000906 -0.000000625 9 7 0.000000183 0.000001983 0.000001294 10 6 -0.000002674 0.000002240 0.000001772 11 6 -0.000002347 0.000001146 0.000000992 12 6 -0.000001420 -0.000000249 0.000000070 13 6 0.000000057 -0.000000258 -0.000000090 14 6 0.000000786 -0.000001280 -0.000000994 15 6 0.000002291 -0.000001232 -0.000001210 16 6 0.000000346 -0.000001545 -0.000001091 17 6 -0.000000299 -0.000002580 -0.000001498 18 6 -0.000000027 -0.000001368 -0.000000892 19 6 -0.000000008 0.000001475 0.000000791 20 6 0.000000025 -0.000000663 -0.000000487 21 6 -0.000000653 -0.000001086 -0.000000453 22 6 -0.000000752 -0.000000321 -0.000000100 23 6 0.000000188 0.000000684 0.000000413 24 6 0.000000829 0.000001102 0.000000608 25 6 0.000000775 0.000000442 0.000000146 26 6 0.000000532 0.000000151 -0.000000018 27 6 0.000001104 0.000001255 0.000000626 28 6 0.000001581 0.000001559 0.000000620 29 6 0.000001092 0.000000827 0.000000390 30 6 0.000000396 -0.000000222 -0.000000219 31 6 0.000000245 -0.000000578 -0.000000435 32 1 -0.000003020 0.000003043 0.000002491 33 1 -0.000002287 0.000000662 0.000000847 34 1 0.000000497 0.000000542 0.000000078 35 1 0.000000374 -0.000001999 -0.000001319 36 1 -0.000000738 -0.000003124 -0.000001894 37 1 -0.000001293 -0.000001883 -0.000000958 38 1 -0.000001230 -0.000000662 -0.000000213 39 1 0.000001382 0.000001958 0.000000986 40 1 0.000001348 0.000000707 0.000000227 41 1 0.000001460 0.000001833 0.000000909 42 1 0.000001368 0.000001119 0.000000460 43 1 0.000000162 -0.000000836 -0.000000561 44 1 -0.000001820 -0.000001032 -0.000000281 45 1 -0.000001710 -0.000000677 -0.000000119 46 1 0.000002713 -0.000000436 -0.000000745 47 1 0.000002737 -0.000001916 -0.000001698 48 1 0.000002594 -0.000000973 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000032 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 1.82D-11 DEPred=-8.93D-12 R=-2.04D+00 Trust test=-2.04D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.60968747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54115 0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 0.00000 0.00000 0.00000 0.00000 1.56444 A2 1.85039 -0.00000 0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.941327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995385 7.984558 6.706575 2 9 0 -2.013902 10.796825 2.824171 3 9 0 2.464215 9.475794 0.054678 4 8 0 1.049263 8.394192 4.507853 5 7 0 1.082885 11.160498 5.095212 6 7 0 2.109125 10.876170 5.923581 7 7 0 2.699896 12.491245 4.453086 8 7 0 -0.529462 7.361484 6.476717 9 7 0 3.814895 4.263602 11.912353 10 6 0 3.051022 11.701022 5.500400 11 6 0 1.453066 12.115831 4.224253 12 6 0 -0.144420 10.404216 5.144751 13 6 0 -0.083992 9.167701 4.205085 14 6 0 -1.387621 8.322162 4.372803 15 6 0 -1.376698 7.099894 3.447590 16 6 0 -1.519711 7.874381 5.800286 17 6 0 -2.201391 7.296834 8.062144 18 6 0 -0.888186 7.035689 7.764750 19 6 0 3.015961 4.735898 11.210895 20 6 0 0.111701 6.450424 8.664228 21 6 0 -0.089883 6.417060 10.052482 22 6 0 0.857217 5.852478 10.892012 23 6 0 2.034409 5.315564 10.349295 24 6 0 2.251696 5.350584 8.964499 25 6 0 1.295011 5.914478 8.134173 26 6 0 0.063129 9.644427 2.769078 27 6 0 1.203940 9.323245 2.033705 28 6 0 1.350980 9.800101 0.739057 29 6 0 0.394711 10.599312 0.128558 30 6 0 -0.748831 10.926075 0.851647 31 6 0 -0.893631 10.448152 2.145099 32 1 0 4.024542 11.737368 5.970455 33 1 0 0.791185 12.502605 3.462575 34 1 0 0.849606 7.941604 5.352550 35 1 0 -2.242406 8.956949 4.125578 36 1 0 -2.739528 7.104581 8.979824 37 1 0 -0.985654 6.851662 10.484771 38 1 0 0.697440 5.832015 11.965095 39 1 0 3.163585 4.934096 8.548902 40 1 0 1.454380 5.936711 7.061481 41 1 0 1.972792 8.705781 2.481425 42 1 0 0.543988 10.955176 -0.885126 43 1 0 -1.529220 11.547652 0.425439 44 1 0 -0.975082 11.056999 4.874436 45 1 0 -0.276062 10.079114 6.177953 46 1 0 -0.498535 6.482909 3.651312 47 1 0 -2.273881 6.495025 3.601592 48 1 0 -1.346513 7.412872 2.400683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893385 0.000000 3 F 8.733770 5.428512 0.000000 4 O 4.621834 4.241510 4.796115 0.000000 5 N 5.414367 3.857457 5.491200 2.828174 0.000000 6 N 5.918658 5.158681 6.044101 3.047590 1.349150 7 N 7.604252 5.267287 5.338022 4.417401 2.190420 8 N 2.553787 5.229362 7.394254 2.726772 4.352095 9 N 9.344814 12.619546 13.022893 8.918358 10.074943 10 C 7.199027 5.799416 5.912010 3.990904 2.080843 11 C 6.558814 3.964829 5.037615 3.754208 1.344717 12 C 4.052411 3.005695 5.794461 2.422955 1.442461 13 C 4.016651 2.878458 4.879975 1.405081 2.474907 14 C 2.854009 2.985707 5.900314 2.441686 3.831634 15 C 3.744832 3.802891 5.648837 2.946973 5.025207 16 C 1.735255 4.200258 7.172740 2.922365 4.250789 17 C 1.714922 6.302496 9.520254 4.940033 5.875121 18 C 2.541726 6.310523 8.754308 4.025744 5.293921 19 C 8.184068 11.505281 12.133928 7.885543 9.078207 20 C 3.979944 7.583908 9.423987 4.683237 5.988812 21 C 4.700435 8.667911 10.762683 5.995800 6.960612 22 C 6.075046 9.888375 11.539439 6.874204 7.863135 23 C 6.759568 10.151874 11.111767 6.676145 7.916694 24 C 6.290302 9.249892 9.820765 5.529113 7.077613 25 C 4.973004 7.936142 8.906641 4.399952 6.066384 26 C 5.254860 2.375945 3.627894 2.357729 2.957917 27 C 6.423559 3.626400 2.351194 2.647352 3.572531 28 C 7.602523 4.082106 1.346418 4.033787 4.571502 29 C 7.848566 3.620325 2.355970 4.946637 5.045410 30 C 6.926738 2.346904 3.614158 4.797022 4.627957 31 C 5.594079 1.355625 4.073139 3.684588 3.621769 32 H 7.994049 6.873611 6.522711 4.708324 3.122847 33 H 6.728625 3.344512 4.855345 4.247148 2.133505 34 H 4.076663 4.769137 5.747012 0.978883 3.237580 35 H 2.859032 2.265176 6.244493 3.361237 4.105287 36 H 2.451017 7.214657 10.599991 6.001380 6.793491 37 H 4.426876 8.677926 11.294888 6.499525 7.203629 38 H 6.776609 10.749754 12.580010 7.892971 8.702678 39 H 7.115645 9.692807 9.657534 5.724744 7.417909 40 H 4.911215 7.321508 7.914553 3.567120 5.593940 41 H 6.561618 4.514828 2.592975 2.248645 3.694516 42 H 8.887387 4.508521 2.599822 5.991507 6.008078 43 H 7.368714 2.559799 4.514153 5.767061 5.364677 44 H 4.108315 2.313098 6.128543 3.364951 2.072361 45 H 3.472941 3.844873 6.735548 2.717477 2.046572 46 H 4.221829 4.646544 5.538142 2.604293 5.144470 47 H 3.518550 4.379208 6.626850 3.933374 5.938469 48 H 4.646106 3.475038 4.927579 3.338098 5.216048 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429573 6.390484 0.000000 9 N 9.083011 11.161452 7.616853 0.000000 10 C 1.321603 1.358164 5.710048 9.849460 0.000000 11 C 2.203381 1.322076 5.622084 11.240223 2.086644 12 C 2.430592 3.595027 3.343742 9.959104 3.466848 13 C 3.268311 4.342520 2.936185 9.932447 4.233659 14 C 4.599467 5.839135 2.466940 10.019127 5.691197 15 C 5.704538 6.833470 3.156240 10.327120 6.707392 16 C 4.711092 6.398083 1.304307 8.879927 5.968644 17 C 5.997136 8.001863 2.305017 7.760174 7.317598 18 C 5.207981 7.321512 1.376173 6.856096 6.512294 19 C 8.153586 10.291418 6.471179 1.163359 9.006882 20 C 5.575668 7.805382 2.454857 5.389448 6.798396 21 C 6.462748 8.719623 3.724414 4.831541 7.648986 22 C 7.175657 9.430189 4.867731 3.509057 8.251528 23 C 7.107240 9.311206 5.075045 2.592278 8.082039 24 C 6.308693 8.458296 4.238823 3.509268 7.277840 25 C 5.492530 7.666680 2.858267 4.832168 6.595789 26 C 3.956536 4.229988 4.394267 11.252934 4.540617 27 C 4.285099 4.257642 5.156893 11.401963 4.591678 28 C 5.349018 4.780778 6.511809 12.710871 5.401298 29 C 6.049641 5.253078 7.185872 13.809298 6.093147 30 C 5.821935 5.226265 6.663021 13.695085 6.053952 31 C 4.845273 4.734392 5.331328 12.482713 5.328040 32 H 2.100639 2.150681 6.335899 9.550251 1.081672 33 H 3.230915 2.150446 6.104121 12.182888 3.146765 34 H 3.244093 4.993180 1.871395 8.084037 4.359050 35 H 5.084491 6.084806 3.317761 10.924846 6.118860 36 H 6.861118 8.893528 3.349020 7.722134 8.170932 37 H 6.824864 9.042643 4.066020 5.637492 8.040833 38 H 7.996014 10.236477 5.828109 3.490161 9.043056 39 H 6.581218 8.608207 4.881061 3.490927 7.422757 40 H 5.110945 7.163585 2.511484 5.648211 6.181708 41 H 4.071561 4.329650 4.902119 10.586250 4.387284 42 H 6.986729 5.958519 8.262182 14.807142 6.900467 43 H 6.627066 5.915888 7.425731 14.613902 6.837936 44 H 3.262781 3.967374 4.052495 10.891575 4.125059 45 H 2.527670 4.201174 2.745722 9.134520 3.762864 46 H 5.591407 6.853678 2.959014 9.579969 6.576259 47 H 6.617916 7.836974 3.472764 10.541403 7.685211 48 H 6.028821 6.809968 4.157435 11.270754 6.880028 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.324813 1.554218 0.000000 14 C 4.741676 2.544878 1.562854 0.000000 15 C 5.811230 3.913747 2.553569 1.532997 0.000000 16 C 5.413980 2.953171 2.505721 1.501887 2.481021 17 C 7.162903 4.732666 4.781258 3.914684 4.691803 18 C 6.620001 4.331808 4.226514 3.661933 4.345186 19 C 10.281985 8.883464 8.850535 8.888887 9.227829 20 C 7.321849 5.299508 5.225500 4.916065 5.463557 21 C 8.296079 6.323465 6.462052 6.129624 6.763635 22 C 9.167531 7.399500 7.522737 7.323846 7.871839 23 C 9.170481 7.597957 7.554992 7.514544 7.902722 24 C 8.299175 6.772816 6.532829 6.569519 6.830931 25 C 7.332751 5.582684 5.284208 5.209738 5.523342 26 C 3.187051 2.502834 1.520207 2.534758 3.001355 27 C 3.557963 3.558817 2.529397 3.631767 3.688095 28 C 4.185644 4.691622 3.804264 4.784177 4.697605 29 C 4.493847 5.048853 4.347037 5.135731 5.138072 30 C 4.199803 4.366737 3.844403 4.425715 4.666133 31 C 3.551199 3.092113 2.557070 3.118738 3.625006 32 H 3.131285 4.454135 5.157497 6.596031 7.552775 33 H 1.080664 2.847509 3.526874 4.801231 5.821446 34 H 4.365935 2.663781 1.921354 2.471824 3.048570 35 H 4.862590 2.744967 2.170135 1.093037 2.158187 36 H 8.081208 5.685945 5.840075 4.953262 5.697627 37 H 8.535392 6.468704 6.753628 6.299214 7.052407 38 H 9.998897 8.254141 8.482641 8.257797 8.857622 39 H 8.556037 7.242469 6.880329 7.045017 7.164372 40 H 6.799366 5.117481 4.578743 4.582175 4.735842 41 H 3.864712 3.802706 2.723001 3.875158 3.838154 42 H 5.317827 6.094003 5.431359 6.189482 6.109391 43 H 4.862905 5.049458 4.694525 5.099561 5.379518 44 H 2.727593 1.090503 2.193517 2.810900 4.225621 45 H 3.309840 1.091112 2.181691 2.753363 4.188322 46 H 5.988890 4.210986 2.772475 2.166535 1.092402 47 H 6.772835 4.711446 3.507566 2.172247 1.092942 48 H 5.768958 4.233566 2.815892 2.172040 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726388 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716923 3.032147 2.500742 3.716785 1.403211 22 C 5.971897 4.410147 3.771762 2.451247 2.424120 23 C 6.314491 5.205621 4.263832 1.428919 2.797171 24 C 5.532206 4.942886 3.760032 2.451170 2.424745 25 C 4.148604 3.760442 2.481923 3.717113 1.403004 26 C 3.850542 6.217378 5.715528 10.201821 6.704984 27 C 4.868739 7.214200 6.515733 10.418636 7.308209 28 C 6.129055 8.515473 7.875037 11.750647 8.692783 29 C 6.577139 8.977075 8.523888 12.808933 9.494789 30 C 5.864821 8.201986 7.933821 12.641438 9.044799 31 C 4.514052 6.830260 6.574603 11.406288 7.713077 32 H 6.759465 7.928161 7.032793 8.803410 7.107638 33 H 5.676760 7.563835 7.156547 11.194098 8.009232 34 H 2.412188 4.131127 3.107943 7.020672 3.706121 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611655 2.942283 37 H 4.824476 2.746874 2.727981 4.584390 2.163228 38 H 6.862353 5.077592 4.648219 2.673168 3.408995 39 H 6.175227 5.882383 4.631246 2.673440 3.409773 40 H 3.767013 4.026899 2.681409 4.593269 2.153018 41 H 4.889135 7.110088 6.236018 9.646336 6.839396 42 H 7.644926 10.048592 9.603846 13.824029 10.567394 43 H 6.510146 8.765873 8.639110 13.541961 9.826087 44 H 3.359000 5.079779 4.953020 9.799768 6.063345 45 H 2.559325 3.872744 3.486411 8.044742 4.415803 46 H 2.756281 4.797669 4.168665 8.517689 5.050027 47 H 2.702897 4.532623 4.420899 9.432838 5.596719 48 H 3.435155 5.726815 5.396809 10.189072 6.502667 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403068 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418766 2.793060 2.410844 1.386601 0.000000 26 C 7.967891 8.999529 8.949005 7.849214 6.649384 27 C 8.626742 9.520296 9.268237 8.057030 6.988827 28 C 10.013039 10.904587 10.627079 9.395072 8.353978 29 C 10.780090 11.772777 11.621965 10.443725 9.319232 30 C 10.267463 11.363525 11.376712 10.291143 9.073510 31 C 8.911926 10.034648 10.110673 9.076480 7.823897 32 H 7.867472 8.299735 8.023368 7.273121 6.785136 33 H 9.013158 9.971213 10.031255 9.140879 8.092039 34 H 5.029536 5.920316 5.767781 4.661053 3.470599 35 H 6.797984 8.064120 8.383643 7.524492 6.151324 36 H 2.940051 4.261549 5.278873 5.290469 4.290569 37 H 1.085430 2.135506 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173969 8.951191 8.567423 7.305161 6.340688 42 H 11.858649 12.838871 12.658546 11.460490 10.359557 43 H 11.003392 12.152335 12.248318 11.207789 9.956582 44 H 7.008907 8.164287 8.484998 7.726829 6.498057 45 H 5.334537 6.432039 6.740162 6.042632 4.862023 46 H 6.414540 7.393460 7.255445 6.088997 4.861684 47 H 6.811014 7.960330 8.092217 7.109948 5.798130 48 H 7.817979 8.910326 8.888743 7.764265 6.488123 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385310 1.391876 0.000000 31 C 1.396679 2.382777 2.726757 2.397730 1.386505 32 H 5.506542 5.411265 6.186150 6.971270 7.045955 33 H 3.029882 3.510038 3.877428 3.859454 3.416730 34 H 3.192567 3.612370 4.998970 5.878812 5.632069 35 H 2.761922 4.048135 5.009177 5.062401 4.102054 36 H 7.271800 8.289872 9.586883 10.019057 9.199671 37 H 8.272328 9.073233 10.446630 11.099614 10.462027 38 H 9.975148 10.539342 11.924628 12.764105 12.310560 39 H 8.075049 8.096457 9.378551 10.519673 10.509926 40 H 5.840159 6.067113 7.410095 8.421886 8.264982 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960763 4.031273 45 H 3.453177 4.465034 5.683898 6.108659 5.413907 46 H 3.330015 3.685454 4.785989 5.491125 5.257612 47 H 4.009169 4.748930 5.679548 6.002377 5.433432 48 H 2.665079 3.207648 3.966905 4.283435 3.885786 31 32 33 34 35 31 C 0.000000 32 H 6.362692 0.000000 33 H 2.965658 4.162889 0.000000 34 H 4.428250 4.986968 4.937424 0.000000 35 H 2.822265 7.099925 4.713165 3.478063 0.000000 36 H 7.829449 8.733365 8.487911 5.171036 5.219397 37 H 9.082584 8.327739 9.187032 5.558403 6.815496 38 H 10.966884 9.048675 10.807331 6.942569 8.936774 39 H 9.374140 7.326264 9.422385 4.961478 8.060637 40 H 7.073688 6.437678 7.516842 2.702922 5.604247 41 H 3.371253 5.057028 4.095696 3.176298 4.531469 42 H 3.392062 7.728199 4.621487 6.934235 6.071578 43 H 2.137780 7.850316 3.939595 6.552772 4.572899 44 H 2.797608 5.163371 2.683808 3.641946 2.564588 45 H 4.096522 4.613898 3.792835 2.552914 3.055815 46 H 4.260038 7.310676 6.159199 2.615241 3.063802 47 H 4.433247 8.530170 6.745738 3.861945 2.517265 48 H 3.079505 7.764842 5.621633 3.716990 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726946 2.462488 0.000000 39 H 6.304240 4.963954 4.307959 0.000000 40 H 4.757397 4.302303 4.962797 2.477709 0.000000 41 H 8.185291 8.731764 9.991248 7.242780 5.377119 42 H 11.087191 12.184136 13.834685 11.494197 9.442582 43 H 9.715103 11.114762 13.068672 11.478336 9.188121 44 H 5.965660 7.011479 8.965224 8.253497 6.074767 45 H 4.771478 5.428504 7.244072 6.627502 4.575429 46 H 5.813912 6.860716 8.424548 6.308434 3.967551 47 H 5.432657 7.011766 8.900365 7.515212 5.116881 48 H 6.732060 8.111575 9.907312 8.017849 5.634455 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465948 5.957390 4.510142 0.000000 45 H 4.539571 7.164289 6.067819 1.773145 0.000000 46 H 3.523811 6.455020 6.092633 4.758721 4.400693 47 H 4.916955 6.925603 6.014276 4.911071 4.845061 48 H 3.563133 5.188300 4.585998 4.420077 4.745786 46 47 48 46 H 0.000000 47 H 1.776084 0.000000 48 H 1.774252 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326970 0.0737466 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8573959573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8029886786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= -0.000012 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1611 1395. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000182 -0.000003034 -0.000001844 2 9 -0.000000491 -0.000001614 -0.000000948 3 9 0.000002146 0.000002610 0.000001273 4 8 0.000000661 0.000000778 0.000000289 5 7 -0.000002202 0.000000797 0.000000714 6 7 -0.000002059 0.000001319 0.000001341 7 7 -0.000002874 0.000002027 0.000001833 8 7 0.000000442 -0.000000889 -0.000000669 9 7 0.000000134 0.000001996 0.000001243 10 6 -0.000002732 0.000002434 0.000001966 11 6 -0.000002313 0.000001209 0.000001184 12 6 -0.000001472 -0.000000476 -0.000000029 13 6 0.000000155 -0.000000139 -0.000000143 14 6 0.000000764 -0.000001309 -0.000000943 15 6 0.000002292 -0.000001117 -0.000001088 16 6 0.000000295 -0.000001656 -0.000001137 17 6 -0.000000394 -0.000002510 -0.000001622 18 6 -0.000000016 -0.000001399 -0.000000773 19 6 0.000000068 0.000001468 0.000000844 20 6 0.000000040 -0.000000657 -0.000000411 21 6 -0.000000694 -0.000001026 -0.000000570 22 6 -0.000000551 -0.000000407 -0.000000149 23 6 0.000000059 0.000000719 0.000000493 24 6 0.000000785 0.000001100 0.000000619 25 6 0.000000789 0.000000397 0.000000132 26 6 0.000000493 0.000000175 0.000000054 27 6 0.000001252 0.000001236 0.000000536 28 6 0.000001360 0.000001590 0.000000801 29 6 0.000001152 0.000000833 0.000000326 30 6 0.000000501 -0.000000252 -0.000000255 31 6 0.000000068 -0.000000507 -0.000000366 32 1 -0.000003013 0.000003056 0.000002463 33 1 -0.000002306 0.000000685 0.000000863 34 1 0.000000580 0.000000398 0.000000273 35 1 0.000000337 -0.000001982 -0.000001330 36 1 -0.000000663 -0.000003135 -0.000001870 37 1 -0.000001296 -0.000001851 -0.000000962 38 1 -0.000001225 -0.000000643 -0.000000215 39 1 0.000001366 0.000001941 0.000000996 40 1 0.000001325 0.000000712 0.000000203 41 1 0.000001449 0.000001834 0.000000920 42 1 0.000001353 0.000001118 0.000000493 43 1 0.000000140 -0.000000840 -0.000000553 44 1 -0.000001853 -0.000001014 -0.000000368 45 1 -0.000001706 -0.000000606 -0.000000063 46 1 0.000002716 -0.000000442 -0.000000755 47 1 0.000002724 -0.000001954 -0.000001715 48 1 0.000002599 -0.000000973 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000030 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -6.41D-11 DEPred=-4.94D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.49927651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 0.00000 0.00000 3.27916 R2 3.24073 -0.00000 0.00000 -0.00000 -0.00000 3.24073 R3 2.56176 -0.00000 0.00000 -0.00000 -0.00000 2.56176 R4 2.54436 0.00000 0.00000 0.00000 0.00000 2.54436 R5 2.65522 0.00000 0.00000 -0.00000 -0.00000 2.65522 R6 1.84982 0.00000 0.00000 0.00000 0.00000 1.84982 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54953 R8 2.54115 -0.00000 0.00000 -0.00000 -0.00000 2.54115 R9 2.72586 0.00000 0.00000 0.00000 0.00000 2.72586 R10 2.49747 0.00000 0.00000 -0.00000 -0.00000 2.49747 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 -0.00000 -0.00000 2.46478 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19843 -0.00000 0.00000 -0.00000 -0.00000 2.19843 R16 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93705 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R32 2.70027 -0.00000 0.00000 -0.00000 -0.00000 2.70027 R33 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R34 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63573 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 -0.00000 0.00000 -0.00000 -0.00000 2.62197 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62250 -0.00000 0.00000 -0.00000 -0.00000 2.62250 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56444 0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 0.00000 0.00000 0.00000 0.00000 1.85039 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A5 2.25100 -0.00000 0.00000 -0.00000 -0.00000 2.25100 A6 1.78644 -0.00000 0.00000 -0.00000 -0.00000 1.78644 A7 1.78449 0.00000 0.00000 -0.00000 -0.00000 1.78449 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01065 -0.00000 0.00000 0.00000 0.00000 2.01065 A10 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15105 0.00000 0.00000 -0.00000 -0.00000 2.15105 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A17 1.86648 -0.00000 0.00000 0.00000 0.00000 1.86648 A18 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A19 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A21 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A24 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A25 1.90221 0.00000 0.00000 -0.00000 -0.00000 1.90221 A26 1.93024 0.00000 0.00000 0.00000 0.00000 1.93025 A27 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A28 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A31 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A32 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A33 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A34 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A35 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A36 1.89763 -0.00000 0.00000 -0.00000 -0.00000 1.89763 A37 1.89455 -0.00000 0.00000 -0.00000 -0.00000 1.89454 A38 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A39 1.98204 -0.00000 0.00000 -0.00000 -0.00000 1.98204 A40 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A41 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A44 2.24825 -0.00000 0.00000 -0.00000 -0.00000 2.24825 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A51 2.10696 -0.00000 0.00000 -0.00000 -0.00000 2.10696 A52 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A53 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A54 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A55 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A56 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09345 -0.00000 0.00000 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2.11948 -0.00000 0.00000 0.00000 0.00000 2.11948 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 A80 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A81 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A82 2.05438 0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14203 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D2 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D3 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D4 -3.10987 -0.00000 0.00000 0.00000 0.00000 -3.10986 D5 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D6 -0.82583 0.00000 0.00000 0.00000 0.00000 -0.82583 D7 -2.93305 -0.00000 0.00000 -0.00000 -0.00000 -2.93305 D8 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D9 3.06142 0.00000 0.00000 -0.00000 -0.00000 3.06142 D10 -0.01001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00009 D121 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D122 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.932358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013901 10.796819 2.824169 3 9 0 2.464228 9.475804 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082879 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923562 7 7 0 2.699875 12.491265 4.453074 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263589 11.912351 10 6 0 3.051018 11.701035 5.500377 11 6 0 1.453044 12.115846 4.224253 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201390 7.296839 8.062147 18 6 0 -0.888186 7.035688 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417073 10.052485 22 6 0 0.857223 5.852488 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251685 5.350560 8.964497 25 6 0 1.295001 5.914457 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394720 10.599315 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024544 11.737383 5.970420 33 1 0 0.791152 12.502624 3.462586 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104590 8.979829 37 1 0 -0.985639 6.851689 10.484774 38 1 0 0.697453 5.832038 11.965098 39 1 0 3.163566 4.934058 8.548898 40 1 0 1.454362 5.936679 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498531 6.482907 3.651314 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346508 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414363 3.857451 5.491189 2.828180 0.000000 6 N 5.918664 5.158675 6.044071 3.047586 1.349151 7 N 7.604249 5.267273 5.338007 4.417414 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619546 13.022889 8.918357 10.074957 10 C 7.199031 5.799406 5.911979 3.990907 2.080843 11 C 6.558806 3.964818 5.037616 3.754223 1.344717 12 C 4.052405 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802889 5.648843 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293927 19 C 8.184067 11.505282 12.133924 7.885541 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667906 10.762677 5.995794 6.960609 22 C 6.075047 9.888371 11.539432 6.874198 7.863136 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249896 9.820769 5.529118 7.077637 25 C 4.973003 7.936147 8.906646 4.399958 6.066408 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594078 1.355625 4.073139 3.684588 3.621762 32 H 7.994057 6.873600 6.522668 4.708325 3.122848 33 H 6.728610 3.344499 4.855367 4.247169 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426877 8.677917 11.294877 6.499515 7.203616 38 H 6.776610 10.749748 12.579999 7.892963 8.702672 39 H 7.115643 9.692815 9.657542 5.724754 7.417942 40 H 4.911213 7.321516 7.914564 3.567134 5.593975 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108302 2.313100 6.128543 3.364951 2.072361 45 H 3.472939 3.844878 6.735543 2.717476 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927586 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083033 11.161485 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849493 0.000000 11 C 2.203381 1.322076 5.622094 11.240245 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879926 5.968653 17 C 5.997146 8.001866 2.305017 7.760174 7.317608 18 C 5.207995 7.321524 1.376173 6.856095 6.512310 19 C 8.153608 10.291449 6.471178 1.163359 9.006914 20 C 5.575686 7.805401 2.454857 5.389448 6.798419 21 C 6.462756 8.719629 3.724413 4.831541 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251544 23 C 7.107261 9.311234 5.075044 2.592278 8.082069 24 C 6.308725 8.458338 4.238823 3.509268 7.277883 25 C 5.492562 7.666718 2.858268 4.832167 6.595829 26 C 3.956521 4.229980 4.394268 11.252932 4.540603 27 C 4.285076 4.257634 5.156894 11.401960 4.591657 28 C 5.348991 4.780762 6.511810 12.710868 5.401270 29 C 6.049617 5.253056 7.185873 13.809296 6.093118 30 C 5.821916 5.226243 6.663021 13.695084 6.053928 31 C 4.845259 4.734377 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335917 9.550293 1.081672 33 H 3.230915 2.150446 6.104128 12.182906 3.146765 34 H 3.244098 4.993196 1.871397 8.084035 4.359060 35 H 5.084491 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893529 3.349020 7.722133 8.170942 37 H 6.824862 9.042635 4.066018 5.637493 8.040832 38 H 7.996018 10.236480 5.828107 3.490162 9.043065 39 H 6.581258 8.608262 4.881062 3.490926 7.422811 40 H 5.110986 7.163635 2.511486 5.648211 6.181759 41 H 4.071538 4.329649 4.902120 10.586247 4.387265 42 H 6.986702 5.958494 8.262183 14.807140 6.900434 43 H 6.627049 5.915863 7.425732 14.613901 6.837912 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591404 6.853684 2.959012 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809965 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781256 3.914684 4.691805 18 C 6.620007 4.331806 4.226513 3.661932 4.345186 19 C 10.282005 8.883465 8.850534 8.888886 9.227825 20 C 7.321860 5.299508 5.225499 4.916064 5.463555 21 C 8.296077 6.323456 6.462046 6.129622 6.763636 22 C 9.167534 7.399493 7.522732 7.323844 7.871838 23 C 9.170499 7.597958 7.554991 7.514543 7.902718 24 C 8.299206 6.772826 6.532833 6.569519 6.830925 25 C 7.332780 5.582694 5.284213 5.209738 5.523337 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697610 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821452 34 H 4.365950 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535376 6.468687 6.753617 6.299210 7.052409 38 H 9.998893 8.254129 8.482633 8.257794 8.857622 39 H 8.556081 7.242484 6.880337 7.045018 7.164365 40 H 6.799408 5.117499 4.578754 4.582177 4.735834 41 H 3.864722 3.802703 2.723000 3.875160 3.838159 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977075 8.523888 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759476 7.928177 7.032814 8.803451 7.107666 33 H 5.676759 7.563825 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631245 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079768 4.953013 9.799767 6.063341 45 H 2.559328 3.872741 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517683 5.050025 47 H 2.702897 4.532628 4.420900 9.432834 5.596718 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520290 9.268235 8.057034 6.988832 28 C 10.013032 10.904581 10.627078 9.395076 8.353983 29 C 10.780084 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073515 31 C 8.911920 10.034644 10.110672 9.076484 7.823902 32 H 7.867490 8.299758 8.023407 7.273172 6.785182 33 H 9.013151 9.971211 10.031270 9.140907 8.092065 34 H 5.029531 5.920311 5.767780 4.661056 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173963 8.951184 8.567421 7.305165 6.340693 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152330 12.248317 11.207792 9.956586 44 H 7.008894 8.164277 8.484997 7.726835 6.498063 45 H 5.334527 6.432031 6.740162 6.042640 4.862033 46 H 6.414540 7.393458 7.255440 6.088990 4.861677 47 H 6.811017 7.960332 8.092214 7.109940 5.798123 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411238 6.186114 6.971234 7.045927 33 H 3.029894 3.510059 3.877446 3.859462 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272317 9.073222 10.446620 11.099604 10.462017 38 H 9.975140 10.539333 11.924618 12.764096 12.310552 39 H 8.075057 8.096466 9.378559 10.519681 10.509934 40 H 5.840170 6.067124 7.410106 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748934 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362672 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986977 4.937441 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733381 8.487898 5.171035 5.219397 37 H 9.082574 8.327745 9.187011 5.558394 6.815493 38 H 10.966876 9.048691 10.807322 6.942562 8.936772 39 H 9.374147 7.326326 9.422425 4.961485 8.060639 40 H 7.073696 6.437732 7.516881 2.702936 5.604248 41 H 3.371253 5.057002 4.095721 3.176298 4.531471 42 H 3.392062 7.728159 4.621494 6.934235 6.071580 43 H 2.137780 7.850289 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055820 46 H 4.260038 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991239 7.242789 5.377131 42 H 11.087191 12.184126 13.834675 11.494205 9.442592 43 H 9.715102 11.114753 13.068664 11.478343 9.188129 44 H 5.965648 7.011458 8.965210 8.253509 6.074781 45 H 4.771473 5.428486 7.244059 6.627516 4.575447 46 H 5.813915 6.860718 8.424548 6.308424 3.967540 47 H 5.432664 7.011774 8.900370 7.515200 5.116867 48 H 6.732063 8.111576 9.907311 8.017842 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539567 7.164288 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092634 4.758718 4.400694 47 H 4.916960 6.925608 6.014277 4.911067 4.845064 48 H 3.563138 5.188305 4.585999 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574604172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030531146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-39992.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000240 -0.000002994 -0.000001913 2 9 -0.000000524 -0.000001593 -0.000000911 3 9 0.000002071 0.000002611 0.000001313 4 8 0.000000613 0.000000719 0.000000458 5 7 -0.000001917 0.000000689 0.000000768 6 7 -0.000002368 0.000001528 0.000001372 7 7 -0.000002915 0.000002290 0.000001834 8 7 0.000000469 -0.000000889 -0.000000605 9 7 0.000000144 0.000002003 0.000001259 10 6 -0.000002715 0.000002137 0.000001946 11 6 -0.000002387 0.000001071 0.000001073 12 6 -0.000001406 -0.000000271 0.000000061 13 6 0.000000069 -0.000000206 -0.000000117 14 6 0.000000776 -0.000001274 -0.000000981 15 6 0.000002294 -0.000001214 -0.000001194 16 6 0.000000391 -0.000001592 -0.000001065 17 6 -0.000000288 -0.000002582 -0.000001508 18 6 0.000000039 -0.000001378 -0.000000925 19 6 0.000000185 0.000001366 0.000000957 20 6 0.000000019 -0.000000658 -0.000000485 21 6 -0.000000675 -0.000001071 -0.000000517 22 6 -0.000000824 -0.000000289 -0.000000069 23 6 0.000000115 0.000000722 0.000000385 24 6 0.000000821 0.000001122 0.000000477 25 6 0.000000739 0.000000460 0.000000140 26 6 0.000000522 0.000000155 -0.000000020 27 6 0.000001092 0.000001255 0.000000643 28 6 0.000001559 0.000001550 0.000000661 29 6 0.000001097 0.000000836 0.000000360 30 6 0.000000392 -0.000000221 -0.000000205 31 6 0.000000233 -0.000000591 -0.000000392 32 1 -0.000002988 0.000003065 0.000002490 33 1 -0.000002274 0.000000665 0.000000846 34 1 0.000000518 0.000000516 0.000000106 35 1 0.000000374 -0.000002001 -0.000001322 36 1 -0.000000739 -0.000003129 -0.000001874 37 1 -0.000001292 -0.000001892 -0.000000957 38 1 -0.000001228 -0.000000674 -0.000000191 39 1 0.000001407 0.000001955 0.000000992 40 1 0.000001351 0.000000714 0.000000245 41 1 0.000001457 0.000001835 0.000000905 42 1 0.000001367 0.000001120 0.000000457 43 1 0.000000158 -0.000000834 -0.000000563 44 1 -0.000001822 -0.000001033 -0.000000288 45 1 -0.000001706 -0.000000660 -0.000000132 46 1 0.000002709 -0.000000436 -0.000000748 47 1 0.000002733 -0.000001926 -0.000001702 48 1 0.000002594 -0.000000977 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000034 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 2.77D-11 DEPred=-4.93D-12 R=-5.62D+00 Trust test=-5.62D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00295 0.00356 0.00510 0.00807 Eigenvalues --- 0.00897 0.00985 0.01511 0.01618 0.01657 Eigenvalues --- 0.01815 0.01911 0.02050 0.02065 0.02125 Eigenvalues --- 0.02140 0.02161 0.02174 0.02184 0.02194 Eigenvalues --- 0.02198 0.02207 0.02217 0.02226 0.02236 Eigenvalues --- 0.02240 0.02243 0.02292 0.02331 0.02461 Eigenvalues --- 0.02493 0.02625 0.03079 0.03449 0.04687 Eigenvalues --- 0.04837 0.04960 0.05318 0.05547 0.05580 Eigenvalues --- 0.05639 0.06098 0.06335 0.06850 0.06958 Eigenvalues --- 0.07463 0.08472 0.08579 0.09381 0.12856 Eigenvalues --- 0.15372 0.15755 0.15853 0.15927 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16022 Eigenvalues --- 0.16050 0.16114 0.16198 0.17193 0.18593 Eigenvalues --- 0.19533 0.20727 0.21519 0.22023 0.22183 Eigenvalues --- 0.22763 0.22994 0.23511 0.23844 0.24059 Eigenvalues --- 0.24400 0.24737 0.24958 0.24975 0.25088 Eigenvalues --- 0.25270 0.25425 0.25841 0.26018 0.27884 Eigenvalues --- 0.28226 0.29416 0.29818 0.30267 0.30734 Eigenvalues --- 0.31955 0.33782 0.34406 0.34466 0.34605 Eigenvalues --- 0.34635 0.34873 0.34898 0.34993 0.35305 Eigenvalues --- 0.35369 0.35391 0.35416 0.35431 0.35458 Eigenvalues --- 0.35659 0.35924 0.36167 0.36758 0.37117 Eigenvalues --- 0.41293 0.41518 0.42298 0.42566 0.42931 Eigenvalues --- 0.43301 0.44331 0.45385 0.46430 0.46665 Eigenvalues --- 0.46844 0.47035 0.47313 0.47431 0.47843 Eigenvalues --- 0.48309 0.48857 0.49330 0.51959 0.52565 Eigenvalues --- 0.54117 0.54350 0.55412 0.56170 0.59687 Eigenvalues --- 0.64288 0.67635 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.40204668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45642929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27916 -0.00000 0.00000 -0.00000 -0.00000 3.27916 R2 3.24073 0.00000 0.00000 0.00000 0.00000 3.24073 R3 2.56176 0.00000 0.00000 0.00000 0.00000 2.56176 R4 2.54436 -0.00000 0.00000 -0.00000 -0.00000 2.54436 R5 2.65522 -0.00000 0.00000 0.00000 0.00000 2.65522 R6 1.84982 -0.00000 0.00000 -0.00000 -0.00000 1.84982 R7 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R8 2.54115 -0.00000 0.00000 0.00000 0.00000 2.54115 R9 2.72586 -0.00000 0.00000 -0.00000 -0.00000 2.72586 R10 2.49747 -0.00000 0.00000 0.00000 0.00000 2.49747 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.46478 0.00000 0.00000 0.00000 0.00000 2.46478 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19843 0.00000 0.00000 0.00000 0.00000 2.19843 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93705 R19 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95337 -0.00000 0.00000 -0.00000 -0.00000 2.95337 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77176 -0.00000 0.00000 0.00000 0.00000 2.77176 R32 2.70027 0.00000 0.00000 0.00000 0.00000 2.70027 R33 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R34 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62197 0.00000 0.00000 0.00000 0.00000 2.62197 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56444 -0.00000 0.00000 -0.00000 -0.00000 1.56444 A2 1.85039 -0.00000 0.00000 -0.00000 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0.03247 -0.00000 0.00000 -0.00000 -0.00000 0.03246 D103 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D104 3.13701 0.00000 0.00000 0.00000 0.00000 3.13701 D105 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02769 D106 3.10244 0.00000 0.00000 0.00000 0.00000 3.10244 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D110 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D111 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D112 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D113 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D114 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D117 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D120 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D121 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D122 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.510535D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7353 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7149 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3556 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3464 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4051 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9789 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3492 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3447 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4425 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3216 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3582 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3221 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3043 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3762 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1634 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0817 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0807 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5542 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0905 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0911 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5629 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5202 -DE/DX = 0.0 ! ! R23 R(14,15) 1.533 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5019 -DE/DX = 0.0 ! ! R25 R(14,35) 1.093 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0924 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0929 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0931 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3715 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0811 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4668 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4289 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4032 -DE/DX = 0.0 ! ! R34 R(20,25) 1.403 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0854 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4031 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0851 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4022 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3866 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0852 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0847 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3948 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3967 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3875 -DE/DX = 0.0 ! ! R46 R(27,41) 1.083 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3878 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3919 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0847 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3865 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0849 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6359 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.0196 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7551 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0387 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.9726 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3556 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2437 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3701 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2015 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.551 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2459 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4412 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8314 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7255 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.3019 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0106 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.9413 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.8543 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8857 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7344 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8194 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5975 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.3451 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.4581 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.9884 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5948 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.14 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.6738 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.2908 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6666 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.3965 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6235 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0897 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.5096 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4834 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7261 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5494 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4259 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5625 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.5228 -DE/DX = 0.0 ! ! A41 A(8,16,14) 122.9147 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3807 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7865 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8153 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0445 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3888 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.563 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2158 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7157 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.0684 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7199 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2025 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0682 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6674 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4065 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9237 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.89 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9459 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.1637 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6458 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9231 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4306 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7322 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3213 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9445 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3298 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4238 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2106 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9666 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6039 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4287 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6283 -DE/DX = 0.0 ! ! A73 A(3,28,29) 119.002 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3696 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2156 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3474 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4371 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.309 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4257 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2652 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.361 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7074 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.9285 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9987 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0251 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0428 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.9414 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4271 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1822 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.5955 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.3166 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.0513 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.4844 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.4065 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.5733 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.8993 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.9755 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.4971 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.0428 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 148.3769 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.9853 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.8065 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.7739 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.1655 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2572 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2907 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0698 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6091 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3808 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8854 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.505 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5957 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.855 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8008 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.146 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.7425 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.1863 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.6583 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.7453 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.326 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.1242 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.4722 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.5435 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.6236 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.8058 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.8106 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.2499 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3207 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0629 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.1569 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.4137 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.0301 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.974 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7378 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.9157 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8481 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.7103 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.5259 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6399 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7586 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.2425 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.7937 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.325 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.3239 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1695 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7117 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2872 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.9812 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.1295 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.7078 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1814 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.804 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.3068 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8051 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9064 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.6616 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.627 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5672 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.3103 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.1785 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.944 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.5105 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6159 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6112 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2624 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.7044 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.2149 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4154 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.905 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3927 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8201 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4936 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9339 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8119 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0266 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3817 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4036 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9954 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2189 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2194 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9959 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0052 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.4916 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7702 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2838 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.8197 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.8601 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0579 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7377 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.5868 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.7567 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4165 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.073 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8631 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0018 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.186 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6753 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9104 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0583 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0496 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9191 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0354 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9734 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.933 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0049 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3801 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0263 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5593 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.913 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013901 10.796819 2.824169 3 9 0 2.464228 9.475804 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082879 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923562 7 7 0 2.699875 12.491265 4.453074 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263589 11.912351 10 6 0 3.051018 11.701035 5.500377 11 6 0 1.453044 12.115846 4.224253 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201390 7.296839 8.062147 18 6 0 -0.888186 7.035688 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417073 10.052485 22 6 0 0.857223 5.852488 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251685 5.350560 8.964497 25 6 0 1.295001 5.914457 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394720 10.599315 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024544 11.737383 5.970420 33 1 0 0.791152 12.502624 3.462586 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104590 8.979829 37 1 0 -0.985639 6.851689 10.484774 38 1 0 0.697453 5.832038 11.965098 39 1 0 3.163566 4.934058 8.548898 40 1 0 1.454362 5.936679 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498531 6.482907 3.651314 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346508 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893381 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621833 4.241511 4.796114 0.000000 5 N 5.414363 3.857451 5.491189 2.828180 0.000000 6 N 5.918664 5.158675 6.044071 3.047586 1.349151 7 N 7.604249 5.267273 5.338007 4.417414 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619546 13.022889 8.918357 10.074957 10 C 7.199031 5.799406 5.911979 3.990907 2.080843 11 C 6.558806 3.964818 5.037616 3.754223 1.344717 12 C 4.052405 3.005696 5.794458 2.422956 1.442461 13 C 4.016649 2.878458 4.879974 1.405081 2.474908 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744836 3.802889 5.648843 2.946972 5.025208 16 C 1.735255 4.200257 7.172743 2.922365 4.250792 17 C 1.714922 6.302493 9.520255 4.940032 5.875121 18 C 2.541726 6.310522 8.754308 4.025744 5.293927 19 C 8.184067 11.505282 12.133924 7.885541 9.078221 20 C 3.979944 7.583907 9.423986 4.683236 5.988821 21 C 4.700435 8.667906 10.762677 5.995794 6.960609 22 C 6.075047 9.888371 11.539432 6.874198 7.863136 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290301 9.249896 9.820769 5.529118 7.077637 25 C 4.973003 7.936147 8.906646 4.399958 6.066408 26 C 5.254859 2.375945 3.627894 2.357729 2.957911 27 C 6.423560 3.626401 2.351194 2.647351 3.572523 28 C 7.602524 4.082106 1.346418 4.033786 4.571492 29 C 7.848566 3.620325 2.355970 4.946636 5.045398 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594078 1.355625 4.073139 3.684588 3.621762 32 H 7.994057 6.873600 6.522668 4.708325 3.122848 33 H 6.728610 3.344499 4.855367 4.247169 2.133505 34 H 4.076663 4.769139 5.747011 0.978883 3.237588 35 H 2.859032 2.265174 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426877 8.677917 11.294877 6.499515 7.203616 38 H 6.776610 10.749748 12.579999 7.892963 8.702672 39 H 7.115643 9.692815 9.657542 5.724754 7.417942 40 H 4.911213 7.321516 7.914564 3.567134 5.593975 41 H 6.561619 4.514828 2.592975 2.248644 3.694511 42 H 8.887388 4.508521 2.599822 5.991507 6.008065 43 H 7.368712 2.559799 4.514153 5.767060 5.364666 44 H 4.108302 2.313100 6.128543 3.364951 2.072361 45 H 3.472939 3.844878 6.735543 2.717476 2.046572 46 H 4.221833 4.646542 5.538149 2.604292 5.144472 47 H 3.518557 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927586 3.338097 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083033 11.161485 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849493 0.000000 11 C 2.203381 1.322076 5.622094 11.240245 2.086644 12 C 2.430593 3.595027 3.343743 9.959106 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599468 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833471 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879926 5.968653 17 C 5.997146 8.001866 2.305017 7.760174 7.317608 18 C 5.207995 7.321524 1.376173 6.856095 6.512310 19 C 8.153608 10.291449 6.471178 1.163359 9.006914 20 C 5.575686 7.805401 2.454857 5.389448 6.798419 21 C 6.462756 8.719629 3.724413 4.831541 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251544 23 C 7.107261 9.311234 5.075044 2.592278 8.082069 24 C 6.308725 8.458338 4.238823 3.509268 7.277883 25 C 5.492562 7.666718 2.858268 4.832167 6.595829 26 C 3.956521 4.229980 4.394268 11.252932 4.540603 27 C 4.285076 4.257634 5.156894 11.401960 4.591657 28 C 5.348991 4.780762 6.511810 12.710868 5.401270 29 C 6.049617 5.253056 7.185873 13.809296 6.093118 30 C 5.821916 5.226243 6.663021 13.695084 6.053928 31 C 4.845259 4.734377 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335917 9.550293 1.081672 33 H 3.230915 2.150446 6.104128 12.182906 3.146765 34 H 3.244098 4.993196 1.871397 8.084035 4.359060 35 H 5.084491 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893529 3.349020 7.722133 8.170942 37 H 6.824862 9.042635 4.066018 5.637493 8.040832 38 H 7.996018 10.236480 5.828107 3.490162 9.043065 39 H 6.581258 8.608262 4.881062 3.490926 7.422811 40 H 5.110986 7.163635 2.511486 5.648211 6.181759 41 H 4.071538 4.329649 4.902120 10.586247 4.387265 42 H 6.986702 5.958494 8.262183 14.807140 6.900434 43 H 6.627049 5.915863 7.425732 14.613901 6.837912 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527676 4.201175 2.745725 9.134520 3.762868 46 H 5.591404 6.853684 2.959012 9.579963 6.576260 47 H 6.617915 7.836975 3.472762 10.541398 7.685212 48 H 6.028813 6.809965 4.157433 11.270749 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554218 0.000000 14 C 4.741677 2.544877 1.562855 0.000000 15 C 5.811233 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953171 2.505721 1.501887 2.481021 17 C 7.162900 4.732661 4.781256 3.914684 4.691805 18 C 6.620007 4.331806 4.226513 3.661932 4.345186 19 C 10.282005 8.883465 8.850534 8.888886 9.227825 20 C 7.321860 5.299508 5.225499 4.916064 5.463555 21 C 8.296077 6.323456 6.462046 6.129622 6.763636 22 C 9.167534 7.399493 7.522732 7.323844 7.871838 23 C 9.170499 7.597958 7.554991 7.514543 7.902718 24 C 8.299206 6.772826 6.532833 6.569519 6.830925 25 C 7.332780 5.582694 5.284213 5.209738 5.523337 26 C 3.187051 2.502833 1.520207 2.534759 3.001356 27 C 3.557966 3.558814 2.529397 3.631769 3.688100 28 C 4.185642 4.691619 3.804263 4.784180 4.697610 29 C 4.493839 5.048851 4.347037 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625006 32 H 3.131285 4.454136 5.157493 6.596032 7.552772 33 H 1.080664 2.847509 3.526883 4.801232 5.821452 34 H 4.365950 2.663783 1.921354 2.471825 3.048569 35 H 4.862585 2.744967 2.170136 1.093037 2.158187 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535376 6.468687 6.753617 6.299210 7.052409 38 H 9.998893 8.254129 8.482633 8.257794 8.857622 39 H 8.556081 7.242484 6.880337 7.045018 7.164365 40 H 6.799408 5.117499 4.578754 4.582177 4.735834 41 H 3.864722 3.802703 2.723000 3.875160 3.838159 42 H 5.317817 6.094001 5.431359 6.189485 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379519 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309838 1.091113 2.181691 2.753367 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772837 4.711446 3.507566 2.172247 1.092942 48 H 5.768959 4.233565 2.815892 2.172039 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431922 0.000000 18 C 2.227408 1.371549 0.000000 19 C 7.726387 6.610127 5.692742 0.000000 20 C 3.590448 2.535608 1.466755 4.226090 0.000000 21 C 4.716922 3.032148 2.500741 3.716785 1.403211 22 C 5.971896 4.410148 3.771762 2.451247 2.424119 23 C 6.314490 5.205621 4.263832 1.428919 2.797170 24 C 5.532206 4.942884 3.760031 2.451169 2.424745 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850542 6.217377 5.715527 10.201820 6.704983 27 C 4.868740 7.214200 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875037 11.750644 8.692782 29 C 6.577141 8.977075 8.523888 12.808931 9.494789 30 C 5.864821 8.201985 7.933820 12.641437 9.044798 31 C 4.514052 6.830259 6.574602 11.406287 7.713076 32 H 6.759476 7.928177 7.032814 8.803451 7.107666 33 H 5.676759 7.563825 7.156548 11.194115 8.009238 34 H 2.412190 4.131126 3.107943 7.020671 3.706120 35 H 2.121058 4.272495 4.332288 9.781073 5.694192 36 H 3.491419 1.081060 2.215540 6.611654 2.942282 37 H 4.824474 2.746877 2.727980 4.584390 2.163228 38 H 6.862351 5.077594 4.648219 2.673168 3.408995 39 H 6.175227 5.882382 4.631245 2.673440 3.409772 40 H 3.767014 4.026897 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646334 6.839395 42 H 7.644927 10.048592 9.603846 13.824027 10.567393 43 H 6.510146 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079768 4.953013 9.799767 6.063341 45 H 2.559328 3.872741 3.486410 8.044742 4.415803 46 H 2.756281 4.797672 4.168665 8.517683 5.050025 47 H 2.702897 4.532628 4.420900 9.432834 5.596718 48 H 3.435155 5.726818 5.396808 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793577 2.431414 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967885 8.999523 8.949004 7.849218 6.649389 27 C 8.626735 9.520290 9.268235 8.057034 6.988832 28 C 10.013032 10.904581 10.627078 9.395076 8.353983 29 C 10.780084 11.772771 11.621963 10.443729 9.319237 30 C 10.267457 11.363520 11.376711 10.291147 9.073515 31 C 8.911920 10.034644 10.110672 9.076484 7.823902 32 H 7.867490 8.299758 8.023407 7.273172 6.785182 33 H 9.013151 9.971211 10.031270 9.140907 8.092065 34 H 5.029531 5.920311 5.767780 4.661056 3.470604 35 H 6.797982 8.064118 8.383643 7.524492 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085430 2.135507 3.390978 3.878775 3.406620 38 H 2.149475 1.085106 2.159865 3.413366 3.878125 39 H 3.878788 3.413638 2.159160 1.085230 2.150515 40 H 3.400231 3.877714 3.395877 2.144933 1.084694 41 H 8.173963 8.951184 8.567421 7.305165 6.340693 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152330 12.248317 11.207792 9.956586 44 H 7.008894 8.164277 8.484997 7.726835 6.498063 45 H 5.334527 6.432031 6.740162 6.042640 4.862033 46 H 6.414540 7.393458 7.255440 6.088990 4.861677 47 H 6.811017 7.960332 8.092214 7.109940 5.798123 48 H 7.817978 8.910325 8.888740 7.764260 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409103 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506525 5.411238 6.186114 6.971234 7.045927 33 H 3.029894 3.510059 3.877446 3.859462 3.416729 34 H 3.192568 3.612370 4.998970 5.878813 5.632069 35 H 2.761922 4.048137 5.009179 5.062403 4.102055 36 H 7.271799 8.289871 9.586883 10.019057 9.199670 37 H 8.272317 9.073222 10.446620 11.099604 10.462017 38 H 9.975140 10.539333 11.924618 12.764096 12.310552 39 H 8.075057 8.096466 9.378559 10.519681 10.509934 40 H 5.840170 6.067124 7.410106 8.421896 8.264991 41 H 2.147234 1.082981 2.149426 3.407607 3.872094 42 H 3.911840 3.408564 2.150210 1.084656 2.165319 43 H 3.413280 3.873586 3.383466 2.165409 1.084905 44 H 2.739667 3.977913 4.908331 4.960764 4.031274 45 H 3.453177 4.465031 5.683895 6.108658 5.413907 46 H 3.330016 3.685459 4.785995 5.491129 5.257614 47 H 4.009170 4.748934 5.679553 6.002381 5.433434 48 H 2.665080 3.207653 3.966911 4.283440 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362672 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986977 4.937441 0.000000 35 H 2.822265 7.099924 4.713158 3.478065 0.000000 36 H 7.829447 8.733381 8.487898 5.171035 5.219397 37 H 9.082574 8.327745 9.187011 5.558394 6.815493 38 H 10.966876 9.048691 10.807322 6.942562 8.936772 39 H 9.374147 7.326326 9.422425 4.961485 8.060639 40 H 7.073696 6.437732 7.516881 2.702936 5.604248 41 H 3.371253 5.057002 4.095721 3.176298 4.531471 42 H 3.392062 7.728159 4.621494 6.934235 6.071580 43 H 2.137780 7.850289 3.939586 6.552773 4.572899 44 H 2.797609 5.163372 2.683799 3.641946 2.564583 45 H 4.096523 4.613903 3.792832 2.552915 3.055820 46 H 4.260038 7.310675 6.159212 2.615239 3.063802 47 H 4.433247 8.530171 6.745741 3.861944 2.517265 48 H 3.079505 7.764833 5.621640 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304237 4.963954 4.307959 0.000000 40 H 4.757392 4.302303 4.962797 2.477710 0.000000 41 H 8.185291 8.731753 9.991239 7.242789 5.377131 42 H 11.087191 12.184126 13.834675 11.494205 9.442592 43 H 9.715102 11.114753 13.068664 11.478343 9.188129 44 H 5.965648 7.011458 8.965210 8.253509 6.074781 45 H 4.771473 5.428486 7.244059 6.627516 4.575447 46 H 5.813915 6.860718 8.424548 6.308424 3.967540 47 H 5.432664 7.011774 8.900370 7.515200 5.116867 48 H 6.732063 8.111576 9.907311 8.017842 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956551 2.523252 0.000000 44 H 4.465947 5.957390 4.510144 0.000000 45 H 4.539567 7.164288 6.067820 1.773146 0.000000 46 H 3.523817 6.455025 6.092634 4.758718 4.400694 47 H 4.916960 6.925608 6.014277 4.911067 4.845064 48 H 3.563138 5.188305 4.585999 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326972 0.0737465 0.0661746 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01835 -24.77250 -24.76045 -19.19264 -14.46402 Alpha occ. eigenvalues -- -14.39595 -14.39592 -14.38015 -14.36531 -10.30873 Alpha occ. eigenvalues -- -10.30479 -10.30017 -10.29957 -10.27760 -10.27103 Alpha occ. eigenvalues -- -10.26650 -10.26587 -10.26169 -10.26019 -10.25736 Alpha occ. eigenvalues -- -10.25331 -10.24619 -10.24565 -10.24435 -10.24389 Alpha occ. eigenvalues -- -10.23711 -10.23614 -10.23459 -10.23397 -10.23042 Alpha occ. eigenvalues -- -10.20795 -8.03479 -5.98125 -5.97752 -5.97489 Alpha occ. eigenvalues -- -1.25671 -1.24759 -1.10811 -1.05974 -1.01002 Alpha occ. eigenvalues -- -0.93520 -0.92882 -0.90186 -0.89964 -0.86678 Alpha occ. eigenvalues -- -0.84763 -0.83612 -0.82104 -0.79698 -0.78662 Alpha occ. eigenvalues -- -0.77586 -0.75935 -0.75125 -0.69191 -0.67930 Alpha occ. eigenvalues -- -0.66322 -0.64946 -0.64495 -0.64300 -0.62155 Alpha occ. eigenvalues -- -0.61035 -0.60802 -0.57884 -0.57617 -0.55917 Alpha occ. eigenvalues -- -0.55260 -0.54981 -0.53771 -0.52983 -0.51543 Alpha occ. eigenvalues -- -0.50306 -0.49427 -0.49239 -0.48487 -0.47762 Alpha occ. eigenvalues -- -0.47528 -0.47293 -0.46139 -0.45645 -0.45385 Alpha occ. eigenvalues -- -0.44893 -0.44634 -0.44333 -0.43751 -0.43630 Alpha occ. eigenvalues -- -0.42819 -0.42028 -0.41711 -0.41133 -0.39552 Alpha occ. eigenvalues -- -0.39530 -0.38998 -0.38977 -0.38150 -0.37828 Alpha occ. eigenvalues -- -0.37398 -0.36940 -0.36588 -0.35762 -0.35277 Alpha occ. eigenvalues -- -0.34803 -0.34368 -0.31498 -0.31127 -0.30110 Alpha occ. eigenvalues -- -0.29826 -0.29727 -0.29242 -0.28377 -0.27667 Alpha occ. eigenvalues -- -0.26912 -0.25371 -0.24380 Alpha virt. eigenvalues -- -0.06841 -0.03711 -0.02381 -0.01869 -0.00405 Alpha virt. eigenvalues -- 0.00862 0.01235 0.02983 0.03064 0.05356 Alpha virt. eigenvalues -- 0.08120 0.08915 0.10007 0.10347 0.10927 Alpha virt. eigenvalues -- 0.12037 0.12809 0.13492 0.13691 0.14350 Alpha virt. eigenvalues -- 0.15175 0.15230 0.15764 0.16128 0.17040 Alpha virt. eigenvalues -- 0.17216 0.17362 0.17706 0.18257 0.18358 Alpha virt. eigenvalues -- 0.18711 0.19598 0.19997 0.20541 0.21359 Alpha virt. eigenvalues -- 0.22429 0.22856 0.23338 0.23849 0.24663 Alpha virt. eigenvalues -- 0.25128 0.26043 0.26575 0.27108 0.28224 Alpha virt. eigenvalues -- 0.28592 0.29928 0.30306 0.30866 0.31749 Alpha virt. eigenvalues -- 0.32691 0.33161 0.33974 0.34969 0.36469 Alpha virt. eigenvalues -- 0.37221 0.38757 0.39338 0.39906 0.40512 Alpha virt. eigenvalues -- 0.43397 0.43455 0.44747 0.46408 0.47842 Alpha virt. eigenvalues -- 0.48979 0.49486 0.50226 0.50754 0.51433 Alpha virt. eigenvalues -- 0.51905 0.53014 0.53288 0.53310 0.54083 Alpha virt. eigenvalues -- 0.54114 0.54978 0.55310 0.55859 0.56269 Alpha virt. eigenvalues -- 0.56715 0.57186 0.57657 0.58176 0.58640 Alpha virt. eigenvalues -- 0.58726 0.59119 0.59416 0.59954 0.60026 Alpha virt. eigenvalues -- 0.60219 0.60982 0.61346 0.61987 0.62427 Alpha virt. eigenvalues -- 0.63529 0.63809 0.65134 0.65495 0.65700 Alpha virt. eigenvalues -- 0.65884 0.66331 0.67077 0.67745 0.68842 Alpha virt. eigenvalues -- 0.70301 0.70411 0.70963 0.71833 0.72678 Alpha virt. eigenvalues -- 0.73150 0.73928 0.74486 0.75343 0.76863 Alpha virt. eigenvalues -- 0.76988 0.77896 0.78319 0.78619 0.78976 Alpha virt. eigenvalues -- 0.79402 0.79777 0.80071 0.80706 0.81545 Alpha virt. eigenvalues -- 0.82148 0.82301 0.82599 0.82926 0.84043 Alpha virt. eigenvalues -- 0.84210 0.84392 0.85231 0.85570 0.86427 Alpha virt. eigenvalues -- 0.86928 0.87181 0.87924 0.88402 0.88633 Alpha virt. eigenvalues -- 0.89333 0.89695 0.90364 0.90990 0.92017 Alpha virt. eigenvalues -- 0.92493 0.92824 0.93761 0.94539 0.94954 Alpha virt. eigenvalues -- 0.96103 0.96523 0.96759 0.98272 0.99123 Alpha virt. eigenvalues -- 1.00620 1.00907 1.01883 1.02272 1.02533 Alpha virt. eigenvalues -- 1.04417 1.05923 1.06862 1.09399 1.10235 Alpha virt. eigenvalues -- 1.10745 1.10980 1.11830 1.12330 1.13414 Alpha virt. eigenvalues -- 1.13964 1.15403 1.16641 1.17572 1.18195 Alpha virt. eigenvalues -- 1.19187 1.20188 1.20761 1.21095 1.22050 Alpha virt. eigenvalues -- 1.22743 1.23826 1.25173 1.26697 1.27094 Alpha virt. eigenvalues -- 1.28485 1.29068 1.29473 1.30815 1.31094 Alpha virt. eigenvalues -- 1.32710 1.33371 1.34739 1.35199 1.35795 Alpha virt. eigenvalues -- 1.36536 1.36854 1.37274 1.37664 1.37754 Alpha virt. eigenvalues -- 1.38326 1.39175 1.40637 1.41002 1.42212 Alpha virt. eigenvalues -- 1.43200 1.43546 1.44339 1.45656 1.47073 Alpha virt. eigenvalues -- 1.47339 1.48505 1.49429 1.50228 1.50980 Alpha virt. eigenvalues -- 1.51253 1.51891 1.52463 1.53950 1.54665 Alpha virt. eigenvalues -- 1.55891 1.56802 1.59854 1.60833 1.63090 Alpha virt. eigenvalues -- 1.63991 1.66479 1.66837 1.68516 1.69733 Alpha virt. eigenvalues -- 1.70562 1.73439 1.74785 1.75438 1.75992 Alpha virt. eigenvalues -- 1.76550 1.77138 1.77797 1.79123 1.79993 Alpha virt. eigenvalues -- 1.80250 1.80815 1.81756 1.82125 1.83238 Alpha virt. eigenvalues -- 1.83439 1.84515 1.85355 1.86026 1.87099 Alpha virt. eigenvalues -- 1.87425 1.88367 1.88773 1.90005 1.90737 Alpha virt. eigenvalues -- 1.91512 1.92354 1.92609 1.93200 1.93666 Alpha virt. eigenvalues -- 1.94171 1.94294 1.94939 1.95801 1.96322 Alpha virt. eigenvalues -- 1.96542 1.97151 1.97475 1.98203 1.98922 Alpha virt. eigenvalues -- 2.00486 2.00746 2.02564 2.03252 2.05077 Alpha virt. eigenvalues -- 2.05323 2.06217 2.06635 2.07561 2.08094 Alpha virt. eigenvalues -- 2.09602 2.09974 2.10418 2.11158 2.11510 Alpha virt. eigenvalues -- 2.12024 2.13601 2.14626 2.15507 2.16570 Alpha virt. eigenvalues -- 2.17228 2.18401 2.21118 2.22713 2.22977 Alpha virt. 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0.000001 18 C -0.000000 -0.000014 0.000783 0.000043 -0.000027 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000036 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000002 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000003 -0.000013 0.000000 0.000000 26 C 0.005271 -0.008624 0.005512 -0.002008 0.000044 0.008217 27 C 0.000217 -0.000118 -0.000091 0.000458 0.000013 0.000146 28 C 0.002797 0.000008 0.000001 0.000001 0.000001 -0.000095 29 C -0.027314 -0.000012 -0.000000 -0.000001 -0.000000 -0.000017 30 C 0.368419 0.000197 0.000000 0.000004 0.000000 -0.000077 31 C -0.029957 -0.000175 0.000142 0.000056 0.000072 0.001207 32 H 0.000000 0.000005 -0.000015 -0.000000 -0.000000 -0.000000 33 H 0.000023 0.000781 -0.000103 -0.000000 0.000000 0.000000 34 H -0.000000 0.000050 0.002352 0.000062 -0.000052 -0.000036 35 H 0.000003 0.000766 0.000159 0.004716 -0.003196 -0.003273 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000086 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000018 0.000051 0.000002 -0.000013 42 H -0.004868 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.509630 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.518383 -0.019968 -0.000013 -0.000002 -0.000006 45 H -0.000000 -0.019968 0.512126 -0.000009 -0.000002 -0.000002 46 H 0.000000 -0.000013 -0.000009 0.543343 -0.026435 -0.025281 47 H -0.000000 -0.000002 -0.000002 -0.026435 0.545648 -0.025504 48 H -0.000001 -0.000006 -0.000002 -0.025281 -0.025504 0.542223 Mulliken charges: 1 1 S 0.347435 2 F -0.299660 3 F -0.304640 4 O -0.596417 5 N -0.283552 6 N -0.290593 7 N -0.524782 8 N -0.537296 9 N -0.539561 10 C 0.180753 11 C 0.272949 12 C -0.114377 13 C 0.239196 14 C -0.175113 15 C -0.377375 16 C 0.064331 17 C -0.396833 18 C 0.271456 19 C 0.283040 20 C 0.060091 21 C -0.154676 22 C -0.115547 23 C 0.038823 24 C -0.111923 25 C -0.144662 26 C -0.048019 27 C -0.183635 28 C 0.354172 29 C -0.186127 30 C -0.182475 31 C 0.330760 32 H 0.162332 33 H 0.187244 34 H 0.356944 35 H 0.172968 36 H 0.210349 37 H 0.164379 38 H 0.176088 39 H 0.175413 40 H 0.169501 41 H 0.176881 42 H 0.172928 43 H 0.175869 44 H 0.182835 45 H 0.183516 46 H 0.152751 47 H 0.151628 48 H 0.152632 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.347435 2 F -0.299660 3 F -0.304640 4 O -0.239473 5 N -0.283552 6 N -0.290593 7 N -0.524782 8 N -0.537296 9 N -0.539561 10 C 0.343085 11 C 0.460193 12 C 0.251974 13 C 0.239196 14 C -0.002146 15 C 0.079636 16 C 0.064331 17 C -0.186485 18 C 0.271456 19 C 0.283040 20 C 0.060091 21 C 0.009704 22 C 0.060541 23 C 0.038823 24 C 0.063490 25 C 0.024839 26 C -0.048019 27 C -0.006754 28 C 0.354172 29 C -0.013199 30 C -0.006606 31 C 0.330760 Electronic spatial extent (au): = 99743.0390 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5894 Y= 0.7313 Z= -2.8585 Tot= 11.9591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.9151 YY= -191.5330 ZZ= -225.3913 XY= -95.1321 XZ= -87.4418 YZ= -4.6591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3647 YY= 13.7468 ZZ= -20.1115 XY= -95.1321 XZ= -87.4418 YZ= -4.6591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -297.3002 YYY= -5001.1064 ZZZ= -3786.3703 XYY= -981.5623 XXY= -1656.8550 XXZ= -1199.8642 XZZ= -963.0378 YZZ= -1507.3002 YYZ= -1165.9290 XYZ= -553.4924 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4107.6612 YYYY= -91654.3462 ZZZZ= -56912.0132 XXXY= -2162.4369 XXXZ= -2764.8455 YYYX= -11383.0942 YYYZ= -26581.7373 ZZZX= -11882.9342 ZZZY= -23249.8636 XXYY= -15888.3580 XXZZ= -10735.5296 YYZZ= -21064.3490 XXYZ= -8351.7414 YYXZ= -4896.0028 ZZXY= -5272.6403 N-N= 3.134803053115D+03 E-N=-1.046973158487D+04 KE= 1.781283449607D+03 We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Feb 21 01:49:15 2024. Job cpu time: 1 days 17 hours 39 minutes 44.8 seconds. Elapsed time: 0 days 10 hours 26 minutes 3.4 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1